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##################### start nwoutput #######################
nwout file for Id=6761
archive.emsl.pnl.gov:chemdb/dft-b3lyp-H8C8O3-10409.out-2014-11-21-8:54.55
argument 1 = /dtemp/bylaska/SNWC/tntjob_10409/dft-H8C8O3-15664-2014-11-20-22:35.nw
Northwest Computational Chemistry Package (NWChem) 6.5
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2013
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 = g806
program = /dtemp/bylaska/bin/nwchem
date = Fri Nov 21 02:07:28 2014
compiled = Sat_Oct_18_12:03:59_2014
source = /home/bylaska/Cascade/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 26345
ga revision = 10508
input = /dtemp/bylaska/SNWC/tntjob_10409/dft-H8C8O3-15664-2014-11-20-22:35.nw
prefix = dft-b3lyp-H8C8O3-10409.
data base = /dtemp/bylaska/SNWC/tntjob_10409/dft-b3lyp-H8C8O3-10409.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 45875196 doubles = 350.0 Mbytes
stack = 45875201 doubles = 350.0 Mbytes
global = 91750400 doubles = 700.0 Mbytes (distinct from heap & stack)
total = 183500797 doubles = 1400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /dtemp/bylaska/SNWC/tntjob_10409
0 scratch = .
NWChem Input Module
-------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
------------------------------------------------------------
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 -1.13308350 2.78029787 2.52120162
2 C 6.0000 -1.15547350 1.57591787 2.30162162
3 C 6.0000 -0.52073350 0.98789787 1.10500162
4 C 6.0000 0.13131650 1.80966787 0.18653162
5 C 6.0000 0.73243650 1.24730787 -0.93851838
6 C 6.0000 0.67692650 -0.13788213 -1.14619838
7 O 8.0000 1.28495650 -0.64385213 -2.26129838
8 C 6.0000 0.01809650 -0.96991213 -0.23006838
9 O 8.0000 -0.13825350 -2.32953213 -0.27546838
10 C 6.0000 0.37335650 -3.02621213 -1.40329838
11 C 6.0000 -0.57789350 -0.39235213 0.90087162
12 H 1.0000 -1.65344350 0.87474787 2.99250162
13 H 1.0000 0.17507650 2.88578788 0.34436162
14 H 1.0000 1.23878650 1.90030787 -1.64157838
15 H 1.0000 1.66475650 0.08442787 -2.77960838
16 H 1.0000 0.10664650 -4.08141213 -1.28896838
17 H 1.0000 1.46586650 -2.97083213 -1.43904838
18 H 1.0000 -0.08844350 -2.67801213 -2.33262838
19 H 1.0000 -1.08639350 -1.03692213 1.61383162
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.8144088854
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 1.22444
2 Stretch 2 3 1.47667
3 Stretch 2 12 1.10314
4 Stretch 3 4 1.39430
5 Stretch 3 11 1.39643
6 Stretch 4 5 1.39403
7 Stretch 4 13 1.08851
8 Stretch 5 6 1.40177
9 Stretch 5 14 1.08494
10 Stretch 6 7 1.36717
11 Stretch 6 8 1.40201
12 Stretch 7 15 0.97123
13 Stretch 8 9 1.36933
14 Stretch 8 11 1.40278
15 Stretch 9 10 1.42095
16 Stretch 10 16 1.09437
17 Stretch 10 17 1.09450
18 Stretch 10 18 1.09460
19 Stretch 11 19 1.08736
20 Bend 1 2 3 121.94762
21 Bend 1 2 12 121.40878
22 Bend 2 3 4 120.00852
23 Bend 2 3 11 119.63368
24 Bend 3 2 12 116.64359
25 Bend 3 4 5 119.70451
26 Bend 3 4 13 120.39487
27 Bend 3 11 8 120.49167
28 Bend 3 11 19 120.61116
29 Bend 4 3 11 120.35780
30 Bend 4 5 6 120.07447
31 Bend 4 5 14 118.77878
32 Bend 5 4 13 119.90049
33 Bend 5 6 7 117.96524
34 Bend 5 6 8 120.54627
35 Bend 6 5 14 121.14675
36 Bend 6 7 15 109.37047
37 Bend 6 8 9 128.40653
38 Bend 6 8 11 118.82410
39 Bend 7 6 8 121.48831
40 Bend 8 9 10 118.16538
41 Bend 8 11 19 118.89704
42 Bend 9 8 11 112.76936
43 Bend 9 10 16 107.58219
44 Bend 9 10 17 111.13157
45 Bend 9 10 18 111.46959
46 Bend 16 10 17 107.18558
47 Bend 16 10 18 107.01355
48 Bend 17 10 18 112.16622
49 Torsion 1 2 3 4 0.14686
50 Torsion 1 2 3 11 -179.86517
51 Torsion 2 3 4 5 179.77458
52 Torsion 2 3 4 13 -0.09503
53 Torsion 2 3 11 8 179.95582
54 Torsion 2 3 11 19 0.08976
55 Torsion 3 4 5 6 0.20575
56 Torsion 3 4 5 14 -179.78355
57 Torsion 3 11 8 6 0.32798
58 Torsion 3 11 8 9 -179.69974
59 Torsion 4 3 2 12 -179.83823
60 Torsion 4 3 11 8 -0.05625
61 Torsion 4 3 11 19 -179.92232
62 Torsion 4 5 6 7 -179.77565
63 Torsion 4 5 6 8 0.07070
64 Torsion 5 4 3 11 -0.21330
65 Torsion 5 6 7 15 -1.52970
66 Torsion 5 6 8 9 179.69750
67 Torsion 5 6 8 11 -0.33513
68 Torsion 6 5 4 13 -179.92398
69 Torsion 6 8 9 10 -2.62577
70 Torsion 6 8 11 19 -179.80368
71 Torsion 7 6 5 14 0.21340
72 Torsion 7 6 8 9 -0.46164
73 Torsion 7 6 8 11 179.50573
74 Torsion 8 6 5 14 -179.94025
75 Torsion 8 6 7 15 178.62548
76 Torsion 8 9 10 16 -176.86133
77 Torsion 8 9 10 17 66.08885
78 Torsion 8 9 10 18 -59.83185
79 Torsion 9 8 11 19 0.16859
80 Torsion 10 9 8 11 177.40523
81 Torsion 11 3 2 12 0.14974
82 Torsion 11 3 4 13 179.91709
83 Torsion 13 4 5 14 0.08671
XYZ format geometry
-------------------
19
geometry
O -1.13308350 2.78029787 2.52120162
C -1.15547350 1.57591787 2.30162162
C -0.52073350 0.98789787 1.10500162
C 0.13131650 1.80966787 0.18653162
C 0.73243650 1.24730787 -0.93851838
C 0.67692650 -0.13788213 -1.14619838
O 1.28495650 -0.64385213 -2.26129838
C 0.01809650 -0.96991213 -0.23006838
O -0.13825350 -2.32953213 -0.27546838
C 0.37335650 -3.02621212 -1.40329838
C -0.57789350 -0.39235213 0.90087162
H -1.65344350 0.87474787 2.99250162
H 0.17507650 2.88578787 0.34436162
H 1.23878650 1.90030787 -1.64157838
H 1.66475650 0.08442787 -2.77960838
H 0.10664650 -4.08141212 -1.28896838
H 1.46586650 -2.97083213 -1.43904838
H -0.08844350 -2.67801213 -2.33262838
H -1.08639350 -1.03692213 1.61383162
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.31385 | 1.22444
3 C | 2 C | 2.79051 | 1.47667
4 C | 3 C | 2.63484 | 1.39430
5 C | 4 C | 2.63434 | 1.39403
6 C | 5 C | 2.64896 | 1.40177
7 O | 6 C | 2.58358 | 1.36717
8 C | 6 C | 2.64941 | 1.40201
9 O | 8 C | 2.58766 | 1.36933
10 C | 9 O | 2.68521 | 1.42095
11 C | 3 C | 2.63888 | 1.39643
11 C | 8 C | 2.65088 | 1.40278
12 H | 2 C | 2.08464 | 1.10314
13 H | 4 C | 2.05699 | 1.08851
14 H | 5 C | 2.05024 | 1.08494
15 H | 7 O | 1.83536 | 0.97123
16 H | 10 C | 2.06807 | 1.09437
17 H | 10 C | 2.06830 | 1.09450
18 H | 10 C | 2.06850 | 1.09460
19 H | 11 C | 2.05481 | 1.08736
------------------------------------------------------------------------------
number of included internuclear distances: 19
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 C | 3 C | 121.95
1 O | 2 C | 12 H | 121.41
3 C | 2 C | 12 H | 116.64
2 C | 3 C | 4 C | 120.01
2 C | 3 C | 11 C | 119.63
4 C | 3 C | 11 C | 120.36
3 C | 4 C | 5 C | 119.70
3 C | 4 C | 13 H | 120.39
5 C | 4 C | 13 H | 119.90
4 C | 5 C | 6 C | 120.07
4 C | 5 C | 14 H | 118.78
6 C | 5 C | 14 H | 121.15
5 C | 6 C | 7 O | 117.97
5 C | 6 C | 8 C | 120.55
7 O | 6 C | 8 C | 121.49
6 C | 7 O | 15 H | 109.37
6 C | 8 C | 9 O | 128.41
6 C | 8 C | 11 C | 118.82
9 O | 8 C | 11 C | 112.77
8 C | 9 O | 10 C | 118.17
9 O | 10 C | 16 H | 107.58
9 O | 10 C | 17 H | 111.13
9 O | 10 C | 18 H | 111.47
16 H | 10 C | 17 H | 107.19
16 H | 10 C | 18 H | 107.01
17 H | 10 C | 18 H | 112.17
3 C | 11 C | 8 C | 120.49
3 C | 11 C | 19 H | 120.61
8 C | 11 C | 19 H | 118.90
------------------------------------------------------------------------------
number of included internuclear angles: 29
==============================================================================
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
* 6-311++G(2d,2p) on all atoms
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
56 57 58 59 60
61 62 63 64 65
66 67 68 69 70
71 72 73 74 75
76 77 78 79 80
81 82 83
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 -1.13308350 2.78029787 2.52120162
2 C 6.0000 -1.15547350 1.57591787 2.30162162
3 C 6.0000 -0.52073350 0.98789787 1.10500162
4 C 6.0000 0.13131650 1.80966787 0.18653162
5 C 6.0000 0.73243650 1.24730787 -0.93851838
6 C 6.0000 0.67692650 -0.13788213 -1.14619838
7 O 8.0000 1.28495650 -0.64385213 -2.26129838
8 C 6.0000 0.01809650 -0.96991213 -0.23006838
9 O 8.0000 -0.13825350 -2.32953213 -0.27546838
10 C 6.0000 0.37335650 -3.02621213 -1.40329838
11 C 6.0000 -0.57789350 -0.39235213 0.90087162
12 H 1.0000 -1.65344350 0.87474787 2.99250162
13 H 1.0000 0.17507650 2.88578788 0.34436162
14 H 1.0000 1.23878650 1.90030787 -1.64157838
15 H 1.0000 1.66475650 0.08442787 -2.77960838
16 H 1.0000 0.10664650 -4.08141213 -1.28896838
17 H 1.0000 1.46586650 -2.97083213 -1.43904838
18 H 1.0000 -0.08844350 -2.67801213 -2.33262838
19 H 1.0000 -1.08639350 -1.03692213 1.61383162
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.8144088854
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Basis "ao basis" -> "ao basis" (cartesian)
-----
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
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
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.09812E-07
Largest S eigenvalue : 7.34100E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.10D-07 1.20D-06 3.61D-06 5.62D-06 7.34D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -529.68484546
Non-variational initial energy
------------------------------
Total energy = -536.446165
1-e energy = -1873.857316
2-e energy = 755.596742
HOMO = -0.248841
LUMO = -0.073293
Time after variat. SCF: 7.7
Time prior to 1st pass: 7.7
Grid integrated density: 79.997260113271
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -534.9639121025 -1.12D+03 1.06D+02 3.21D+00 12.6
Grid integrated density: 80.000114892627
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -529.2382397912 5.73D+00 3.77D+00 2.54D+01 18.7
Grid integrated density: 80.000139443062
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -531.2089260949 -1.97D+00 7.22D-01 1.27D+01 24.8
Grid integrated density: 80.000144969431
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -531.3620930921 -1.53D-01 5.14D-01 1.17D+01 31.0
Grid integrated density: 80.000149475960
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 5 -531.3245974778 3.75D-02 1.16D-01 1.21D+01 37.2
Grid integrated density: 80.000155834852
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 6 -531.4250710554 -1.00D-01 9.63D-01 1.13D+01 43.9
Grid integrated density: 80.000156291623
Requested integration accuracy: 0.10E-05
Resetting Diis
d= 0,ls=0.0,diis 7 -531.4327761380 -7.71D-03 3.97D-01 1.12D+01 50.7
Grid integrated density: 80.000157115658
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 8 -531.4366533687 -3.88D-03 1.09D+02 1.13D+01 57.3
d= 0,ls=0.0,diis 9 -534.9832753363 -3.55D+00 6.70D-03 4.42D+00 62.3
d= 0,ls=0.0,diis 10 -534.9793958521 3.88D-03 3.29D-03 4.43D+00 67.2
d= 0,ls=0.0,diis 11 -535.4510697772 -4.72D-01 1.13D-03 2.56D-01 72.2
d= 0,ls=0.0,diis 12 -535.4806884380 -2.96D-02 4.06D-04 4.34D-02 77.2
d= 0,ls=0.0,diis 13 -535.4856515207 -4.96D-03 1.47D-04 7.54D-03 82.1
d= 0,ls=0.0,diis 14 -535.4864361695 -7.85D-04 3.41D-05 4.23D-04 87.1
d= 0,ls=0.0,diis 15 -535.4864732606 -3.71D-05 1.54D-05 5.44D-05 92.1
d= 0,ls=0.0,diis 16 -535.4864780483 -4.79D-06 8.64D-06 1.05D-05 97.1
d= 0,ls=0.0,diis 17 -535.4864792201 -1.17D-06 2.19D-06 7.57D-07 102.1
d= 0,ls=0.0,diis 18 -535.4864793100 -8.99D-08 6.72D-07 1.13D-07 107.0
Total DFT energy = -535.486479309986
One electron energy = -1882.036732077725
Coulomb energy = 836.941861935275
Exchange-Corr. energy = -72.206018052918
Nuclear repulsion energy = 581.814408885381
Numeric. integr. density = 79.999992072220
Total iterative time = 99.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019299D+01
MO Center= 5.5D-02, 1.7D+00, 2.9D-01, r^2= 2.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.530402 4 C s 89 0.424850 4 C s
59 -0.194076 3 C s 60 -0.155454 3 C s
Vector 12 Occ=2.000000D+00 E=-1.095427D+00
MO Center= 9.2D-01, -8.2D-01, -1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.440514 7 O s 184 0.300279 7 O s
238 0.233914 9 O s
Vector 13 Occ=2.000000D+00 E=-1.074357D+00
MO Center= 2.5D-01, -1.8D+00, -8.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.446652 9 O s 242 0.307082 9 O s
180 -0.250619 7 O s 184 -0.197854 7 O s
213 0.162071 8 C s 234 -0.150807 9 O s
Vector 14 Occ=2.000000D+00 E=-1.040247D+00
MO Center= -1.1D+00, 2.4D+00, 2.4D+00, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483406 1 O s 10 0.316981 1 O s
35 0.215128 2 C s 2 -0.164699 1 O s
Vector 15 Occ=2.000000D+00 E=-8.752352D-01
MO Center= 2.4D-02, 3.9D-01, 5.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.223080 3 C s 296 0.216995 11 C s
93 0.206115 4 C s 122 0.193924 5 C s
209 0.178602 8 C s 151 0.173562 6 C s
Vector 16 Occ=2.000000D+00 E=-7.780043D-01
MO Center= 1.2D-01, -3.0D-01, -2.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.253115 8 C s 93 0.236004 4 C s
122 0.216679 5 C s 296 -0.187076 11 C s
267 0.185022 10 C s
Vector 17 Occ=2.000000D+00 E=-7.764110D-01
MO Center= -1.8D-02, 4.8D-01, 1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.274193 3 C s 151 -0.253911 6 C s
122 -0.193828 5 C s 296 0.165033 11 C s
Vector 18 Occ=2.000000D+00 E=-7.096639D-01
MO Center= 3.3D-01, -1.5D+00, -9.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.329639 10 C s 93 -0.158689 4 C s
151 0.159015 6 C s
Vector 19 Occ=2.000000D+00 E=-6.633415D-01
MO Center= -3.1D-02, -1.5D-01, 2.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.228712 11 C s 35 -0.199952 2 C s
151 -0.161956 6 C s
Vector 20 Occ=2.000000D+00 E=-6.439088D-01
MO Center= 3.7D-03, 7.6D-01, 1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.231591 4 C s 35 -0.198673 2 C s
122 -0.183178 5 C s
Vector 21 Occ=2.000000D+00 E=-5.813921D-01
MO Center= -1.5D-01, -2.2D-01, 1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223783 2 C s 209 0.175049 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745349D-01
MO Center= 5.9D-01, -1.2D-01, -1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.198114 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.326772D-01
MO Center= -8.7D-02, -8.4D-03, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.127454 9 O py 38 0.123702 2 C pz
Vector 24 Occ=2.000000D+00 E=-5.060924D-01
MO Center= -8.6D-02, -4.1D-01, 4.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.137573 9 O py 298 0.132785 11 C py
Vector 25 Occ=2.000000D+00 E=-4.925279D-01
MO Center= -8.3D-02, 5.6D-01, 2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.163703 4 C py
Vector 26 Occ=2.000000D+00 E=-4.844124D-01
MO Center= 3.1D-01, -2.1D+00, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.187389 9 O px 268 0.182691 10 C px
243 0.159434 9 O px
Vector 27 Occ=2.000000D+00 E=-4.600846D-01
MO Center= -2.9D-02, 4.4D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 0.148394 11 C pz 391 0.142170 19 H s
341 -0.135875 14 H s
Vector 28 Occ=2.000000D+00 E=-4.487915D-01
MO Center= -1.0D-01, 8.5D-01, 3.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.170650 7 O py
Vector 29 Occ=2.000000D+00 E=-4.409675D-01
MO Center= -2.8D-01, -4.4D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.194578 1 O py 72 -0.185143 3 C s
269 -0.176867 10 C py 10 0.171604 1 O s
241 0.155168 9 O pz
Vector 30 Occ=2.000000D+00 E=-4.321868D-01
MO Center= 6.5D-01, -6.6D-01, -1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.209972 7 O px 185 0.183467 7 O px
152 0.158125 6 C px
Vector 31 Occ=2.000000D+00 E=-4.171115D-01
MO Center= -6.0D-02, -1.4D-01, 5.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.236238 3 C s 8 -0.183507 1 O py
182 0.166233 7 O py
Vector 32 Occ=2.000000D+00 E=-4.038783D-01
MO Center= -5.9D-01, 1.5D+00, 1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.211622 1 O px 36 0.184475 2 C px
11 0.176202 1 O px
Vector 33 Occ=2.000000D+00 E=-3.922751D-01
MO Center= 7.0D-02, 4.5D-01, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.153682 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.827244D-01
MO Center= 6.8D-02, 5.7D-01, 9.0D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.189049 4 C py 298 0.150782 11 C py
Vector 35 Occ=2.000000D+00 E=-3.708035D-01
MO Center= 8.0D-02, -8.4D-01, -3.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.161291 7 O px 239 -0.156893 9 O px
Vector 36 Occ=2.000000D+00 E=-3.435348D-01
MO Center= 2.4D-01, -2.1D+00, -9.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.190969 9 O pz 245 0.176316 9 O pz
361 -0.157631 16 H s 242 0.156137 9 O s
Vector 37 Occ=2.000000D+00 E=-3.303634D-01
MO Center= 1.6D-02, 1.8D-01, 2.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.178480 9 O px 243 0.166426 9 O px
94 -0.154868 4 C px
Vector 38 Occ=2.000000D+00 E=-2.641685D-01
MO Center= 6.1D-02, 4.7D-01, 1.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.192567 5 C px 297 -0.182761 11 C px
127 0.166557 5 C px 301 -0.157683 11 C px
Vector 39 Occ=2.000000D+00 E=-2.625114D-01
MO Center= -1.1D+00, 2.3D+00, 2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.332001 1 O pz 13 0.308166 1 O pz
5 0.230271 1 O pz 7 -0.197993 1 O px
11 -0.182944 1 O px 130 -0.166155 5 C s
322 -0.159309 12 H s 43 0.157919 2 C s
72 0.154638 3 C s
Vector 40 Occ=2.000000D+00 E=-2.324301D-01
MO Center= 1.5D-01, -3.6D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.195720 9 O px 243 0.191768 9 O px
210 -0.158313 8 C px
Vector 41 Occ=0.000000D+00 E=-6.816627D-02
MO Center= -5.7D-01, 1.2D+00, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.282413 2 C px 36 0.209370 2 C px
156 0.208470 6 C px 11 -0.206009 1 O px
7 -0.190935 1 O px 102 -0.182781 4 C px
42 0.167632 2 C pz 73 0.165391 3 C px
301 -0.160001 11 C px 152 0.155130 6 C px
Vector 42 Occ=0.000000D+00 E=-3.310117D-02
MO Center= 9.2D-02, 4.9D-01, -4.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.490530 5 C px 305 0.431209 11 C px
218 -0.325186 8 C px 307 0.292550 11 C pz
127 0.284848 5 C px 102 -0.281819 4 C px
301 0.243937 11 C px 104 -0.240105 4 C pz
214 -0.239832 8 C px 98 -0.237545 4 C px
Vector 43 Occ=0.000000D+00 E=-2.442038D-02
MO Center= 1.8D+00, 4.0D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.744341 10 C s 343 -1.720024 14 H s
43 1.324010 2 C s 133 -1.144787 5 C pz
353 -1.090768 15 H s 75 -1.027824 3 C pz
219 0.761479 8 C py 131 0.755164 5 C px
73 0.649136 3 C px 352 -0.576641 15 H s
Vector 44 Occ=0.000000D+00 E=-2.974654D-03
MO Center= 2.2D-01, -2.5D+00, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.205479 10 C s 43 2.558773 2 C s
393 -1.748312 19 H s 363 -1.514018 16 H s
75 -1.345387 3 C pz 130 -1.303139 5 C s
159 -1.241173 6 C s 307 1.233295 11 C pz
383 -1.236093 18 H s 373 -1.193085 17 H s
Vector 45 Occ=0.000000D+00 E= 5.112700D-03
MO Center= -5.9D-01, 4.1D-01, 1.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.821303 3 C s 343 -2.290879 14 H s
393 -2.116458 19 H s 323 -2.094879 12 H s
133 -1.776156 5 C pz 43 1.696110 2 C s
306 -1.641583 11 C py 162 1.372248 6 C pz
219 1.207895 8 C py 130 -1.179487 5 C s
Vector 46 Occ=0.000000D+00 E= 1.629694D-02
MO Center= 3.1D-01, 4.2D-01, -5.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -2.732756 10 C s 43 2.570559 2 C s
333 2.331994 13 H s 130 -2.150956 5 C s
343 1.921091 14 H s 393 -1.579409 19 H s
103 -1.510022 4 C py 159 -1.444344 6 C s
363 1.451101 16 H s 323 -1.333646 12 H s
Vector 47 Occ=0.000000D+00 E= 2.113596D-02
MO Center= 3.0D-01, -6.3D-01, -5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 2.233040 17 H s 383 -2.198807 18 H s
276 -0.703050 10 C px 73 -0.692579 3 C px
44 0.480442 2 C px 75 -0.434931 3 C pz
305 0.435279 11 C px 278 -0.392000 10 C pz
131 0.374526 5 C px 162 -0.345781 6 C pz
Vector 48 Occ=0.000000D+00 E= 2.663997D-02
MO Center= -8.1D-02, -1.5D+00, -3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.705336 3 C s 130 -5.380613 5 C s
43 -2.674657 2 C s 101 -2.616770 4 C s
323 2.502183 12 H s 162 2.461723 6 C pz
104 -1.996760 4 C pz 217 -1.845944 8 C s
161 1.750554 6 C py 306 -1.578194 11 C py
Vector 49 Occ=0.000000D+00 E= 2.878340D-02
MO Center= -1.7D-01, -1.9D+00, -2.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 3.871443 16 H s 275 3.758903 10 C s
277 2.965643 10 C py 130 -2.667009 5 C s
103 2.648383 4 C py 333 -2.547960 13 H s
393 2.379779 19 H s 383 -2.019307 18 H s
373 -1.965962 17 H s 43 1.841218 2 C s
Vector 50 Occ=0.000000D+00 E= 3.748527D-02
MO Center= 3.0D-01, -1.0D+00, -7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 2.540003 17 H s 383 -2.406033 18 H s
73 0.817784 3 C px 276 -0.664530 10 C px
75 0.660914 3 C pz 44 -0.612922 2 C px
102 -0.585490 4 C px 46 -0.334193 2 C pz
278 -0.321949 10 C pz 305 -0.273191 11 C px
Vector 51 Occ=0.000000D+00 E= 4.608257D-02
MO Center= -4.7D-01, 7.4D-02, 7.1D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.728229 3 C s 393 -3.392406 19 H s
363 3.370186 16 H s 343 -3.225301 14 H s
333 2.833614 13 H s 130 -2.361032 5 C s
103 -2.084903 4 C py 323 2.052697 12 H s
383 -1.935242 18 H s 277 1.903680 10 C py
Vector 52 Occ=0.000000D+00 E= 5.677958D-02
MO Center= 4.8D-02, 9.5D-01, 1.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 6.009226 14 H s 130 -5.398967 5 C s
333 -5.137168 13 H s 132 -4.912539 5 C py
72 4.125496 3 C s 393 -4.030039 19 H s
103 3.836804 4 C py 75 -3.360549 3 C pz
323 3.336368 12 H s 353 -2.666891 15 H s
Vector 53 Occ=0.000000D+00 E= 5.994131D-02
MO Center= -5.6D-01, 3.7D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.795564 3 C px 373 1.535057 17 H s
305 -1.379058 11 C px 383 -1.376948 18 H s
102 -1.298010 4 C px 75 1.130218 3 C pz
44 -1.047832 2 C px 276 -0.937861 10 C px
131 0.915912 5 C px 307 -0.795773 11 C pz
Vector 54 Occ=0.000000D+00 E= 6.738098D-02
MO Center= 2.5D-01, -4.2D-01, 9.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.619927 3 C s 130 -8.603338 5 C s
43 -7.819524 2 C s 101 -7.257965 4 C s
217 -5.919417 8 C s 159 5.288164 6 C s
306 -4.134239 11 C py 275 2.732366 10 C s
219 2.634398 8 C py 161 2.431401 6 C py
Vector 55 Occ=0.000000D+00 E= 7.006331D-02
MO Center= 2.1D-01, 2.2D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.780120 3 C s 130 -2.078393 5 C s
101 -1.543891 4 C s 43 -1.493116 2 C s
217 -1.277807 8 C s 131 1.187273 5 C px
276 -1.163683 10 C px 159 0.975844 6 C s
305 -0.936542 11 C px 306 -0.815269 11 C py
Vector 56 Occ=0.000000D+00 E= 8.320210D-02
MO Center= 1.7D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.312604 2 C s 75 -13.247740 3 C pz
159 -11.170534 6 C s 133 -10.168990 5 C pz
101 8.393685 4 C s 73 7.883194 3 C px
130 -7.673427 5 C s 217 6.772243 8 C s
104 -6.100506 4 C pz 343 -5.923942 14 H s
Vector 57 Occ=0.000000D+00 E= 8.761172D-02
MO Center= -2.5D-01, 1.2D+00, 6.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.996230 2 C s 159 -6.470867 6 C s
101 5.484512 4 C s 75 -5.204733 3 C pz
217 4.104541 8 C s 130 -4.007353 5 C s
133 -3.969868 5 C pz 306 3.938339 11 C py
132 -3.704944 5 C py 333 -3.693448 13 H s
Vector 58 Occ=0.000000D+00 E= 9.664532D-02
MO Center= 2.8D-02, -1.3D+00, -3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 3.616372 17 H s 383 -3.551440 18 H s
276 -2.765110 10 C px 278 -1.412822 10 C pz
133 -1.337901 5 C pz 160 1.232293 6 C px
162 1.122052 6 C pz 131 -1.002892 5 C px
44 0.923867 2 C px 219 0.874695 8 C py
Vector 59 Occ=0.000000D+00 E= 1.041783D-01
MO Center= -1.8D-01, -3.7D-01, 3.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.253304 2 C s 130 -8.923787 5 C s
75 -8.048487 3 C pz 133 -7.688866 5 C pz
393 -7.551401 19 H s 159 -6.246966 6 C s
343 -6.109225 14 H s 306 -5.703798 11 C py
219 5.283299 8 C py 73 4.982730 3 C px
Vector 60 Occ=0.000000D+00 E= 1.075337D-01
MO Center= 1.2D-01, -8.1D-02, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.400873 3 C s 130 -2.910058 5 C s
73 2.300334 3 C px 133 -2.243291 5 C pz
104 -2.104389 4 C pz 162 2.113453 6 C pz
43 1.897775 2 C s 275 -1.894038 10 C s
393 -1.720790 19 H s 383 1.616399 18 H s
Vector 61 Occ=0.000000D+00 E= 1.100265D-01
MO Center= 4.1D-01, 1.3D-01, -6.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.044534 2 C s 72 -16.802872 3 C s
159 -13.008321 6 C s 101 7.879140 4 C s
75 -7.757398 3 C pz 217 6.434135 8 C s
132 -6.375720 5 C py 161 -6.110187 6 C py
307 5.102916 11 C pz 343 4.602997 14 H s
Vector 62 Occ=0.000000D+00 E= 1.143449D-01
MO Center= -6.0D-01, -7.3D-01, 7.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 7.822831 10 C s 307 4.350844 11 C pz
159 3.829290 6 C s 323 -3.694396 12 H s
393 -3.710653 19 H s 46 3.362351 2 C pz
72 3.367638 3 C s 306 -3.135762 11 C py
305 -3.041474 11 C px 132 2.518794 5 C py
Vector 63 Occ=0.000000D+00 E= 1.163663D-01
MO Center= 6.6D-01, -1.4D-01, -1.2D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 16.961427 10 C s 72 12.484408 3 C s
159 8.446670 6 C s 43 -8.193043 2 C s
219 7.749554 8 C py 101 -7.050748 4 C s
217 -6.302306 8 C s 132 6.063736 5 C py
75 5.180095 3 C pz 307 -4.843863 11 C pz
Vector 64 Occ=0.000000D+00 E= 1.228262D-01
MO Center= -2.2D-01, -1.1D+00, -7.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.755045 3 C s 43 -16.994273 2 C s
219 -12.332519 8 C py 159 12.232604 6 C s
130 -12.017467 5 C s 275 -9.733867 10 C s
220 -7.783596 8 C pz 101 -7.641275 4 C s
162 7.036715 6 C pz 161 6.308465 6 C py
Vector 65 Occ=0.000000D+00 E= 1.300486D-01
MO Center= -4.8D-01, -1.4D+00, 4.6D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.751422 3 C s 130 -8.961287 5 C s
43 6.852834 2 C s 323 -6.004716 12 H s
363 4.927147 16 H s 306 -4.467805 11 C py
219 3.884340 8 C py 277 3.852473 10 C py
74 3.687640 3 C py 275 -3.574809 10 C s
Vector 66 Occ=0.000000D+00 E= 1.308206D-01
MO Center= -1.4D-01, 8.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.160315 3 C s 130 -2.656595 5 C s
383 2.324980 18 H s 131 2.293787 5 C px
104 -2.211123 4 C pz 373 -2.031874 17 H s
43 1.897384 2 C s 276 1.867922 10 C px
75 -1.531889 3 C pz 323 -1.276823 12 H s
Vector 67 Occ=0.000000D+00 E= 1.367124D-01
MO Center= -1.4D-01, -1.8D+00, -3.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 -7.892180 16 H s 72 7.827817 3 C s
277 -6.070905 10 C py 159 4.817731 6 C s
74 4.122361 3 C py 306 -4.096874 11 C py
373 3.718692 17 H s 383 3.633038 18 H s
275 -2.684515 10 C s 307 -2.629803 11 C pz
Vector 68 Occ=0.000000D+00 E= 1.411422D-01
MO Center= -1.3D-01, -1.2D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 3.532954 11 C px 218 -3.100017 8 C px
373 2.715431 17 H s 383 -2.483052 18 H s
73 -2.090703 3 C px 307 2.007711 11 C pz
220 -1.836443 8 C pz 75 -1.303623 3 C pz
276 -1.295230 10 C px 72 -0.727831 3 C s
Vector 69 Occ=0.000000D+00 E= 1.453887D-01
MO Center= -6.8D-01, 1.1D-02, 1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.529831 5 C s 43 -15.921025 2 C s
104 12.246551 4 C pz 75 10.219774 3 C pz
132 8.945113 5 C py 159 8.297299 6 C s
102 -7.946111 4 C px 46 7.383985 2 C pz
72 -7.185794 3 C s 323 -6.939335 12 H s
Vector 70 Occ=0.000000D+00 E= 1.501800D-01
MO Center= 1.7D-01, 9.6D-01, -1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.666333 2 C s 103 8.441266 4 C py
333 -7.397002 13 H s 159 -7.274351 6 C s
101 6.560602 4 C s 132 -6.426279 5 C py
72 -5.801603 3 C s 75 -5.391930 3 C pz
162 5.054824 6 C pz 306 3.646752 11 C py
Vector 71 Occ=0.000000D+00 E= 1.560676D-01
MO Center= 4.2D-01, 1.1D+00, -3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.749090 4 C py 343 8.340128 14 H s
132 -8.144324 5 C py 333 -7.508625 13 H s
130 -7.358284 5 C s 393 5.515516 19 H s
43 5.386589 2 C s 306 5.176119 11 C py
162 -4.273596 6 C pz 275 -4.266281 10 C s
Vector 72 Occ=0.000000D+00 E= 1.601221D-01
MO Center= -2.4D-01, -5.5D-01, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.140554 3 C s 130 -12.089420 5 C s
101 -7.081595 4 C s 306 -7.029111 11 C py
393 -7.038426 19 H s 217 -6.879388 8 C s
43 -5.906275 2 C s 275 5.641210 10 C s
102 4.828126 4 C px 159 4.767878 6 C s
Vector 73 Occ=0.000000D+00 E= 1.604590D-01
MO Center= -8.1D-02, -1.9D-01, -7.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.978075 3 C s 130 -10.657114 5 C s
101 -7.088667 4 C s 43 -6.728065 2 C s
217 -6.705722 8 C s 159 5.635858 6 C s
306 -5.152828 11 C py 161 4.976439 6 C py
104 -4.858725 4 C pz 393 -4.820754 19 H s
Vector 74 Occ=0.000000D+00 E= 1.667199D-01
MO Center= 4.0D-02, -4.6D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.455891 3 C px 72 3.440286 3 C s
75 2.957225 3 C pz 305 -2.426737 11 C px
102 -2.189645 4 C px 104 -1.806511 4 C pz
101 -1.476101 4 C s 307 -1.464383 11 C pz
382 1.417256 18 H s 130 -1.407404 5 C s
Vector 75 Occ=0.000000D+00 E= 1.764644D-01
MO Center= 4.0D-01, -1.5D-02, -5.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.235604 3 C s 130 -23.334075 5 C s
104 -11.283015 4 C pz 220 -8.376126 8 C pz
102 7.835407 4 C px 75 -6.430612 3 C pz
101 -5.970542 4 C s 217 -5.337708 8 C s
162 4.850221 6 C pz 103 4.816678 4 C py
Vector 76 Occ=0.000000D+00 E= 1.779044D-01
MO Center= 2.2D-02, -7.6D-01, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.617497 3 C s 218 7.091412 8 C px
130 -6.836409 5 C s 160 -5.105074 6 C px
104 -4.303606 4 C pz 373 4.242483 17 H s
305 -3.874450 11 C px 383 -3.721614 18 H s
131 3.104458 5 C px 276 -3.091541 10 C px
Vector 77 Occ=0.000000D+00 E= 1.834221D-01
MO Center= -2.6D-01, 4.3D-01, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.265592 5 C s 72 26.801224 3 C s
43 17.424055 2 C s 104 -15.087466 4 C pz
75 -11.818340 3 C pz 133 -10.454389 5 C pz
102 8.683812 4 C px 73 7.629039 3 C px
74 7.150284 3 C py 220 -6.478047 8 C pz
Vector 78 Occ=0.000000D+00 E= 1.936515D-01
MO Center= 8.0D-02, 8.5D-02, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.085554 2 C s 72 -16.386800 3 C s
159 -10.486807 6 C s 101 8.342541 4 C s
217 7.659136 8 C s 132 -6.072548 5 C py
104 -5.756269 4 C pz 46 -5.417476 2 C pz
102 5.025086 4 C px 75 -3.776751 3 C pz
Vector 79 Occ=0.000000D+00 E= 1.967050D-01
MO Center= 4.9D-01, -4.0D-01, -9.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.134186 2 C s 72 -7.095142 3 C s
73 4.760820 3 C px 131 4.428670 5 C px
104 -4.350432 4 C pz 159 -4.234937 6 C s
160 -3.959970 6 C px 305 -3.501965 11 C px
162 -3.246756 6 C pz 218 3.262987 8 C px
Vector 80 Occ=0.000000D+00 E= 2.003464D-01
MO Center= -1.8D-01, 3.7D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 46.232938 3 C s 43 -31.557833 2 C s
159 22.188093 6 C s 101 -18.709077 4 C s
217 -16.229765 8 C s 161 11.775443 6 C py
75 10.328376 3 C pz 130 -9.743991 5 C s
46 9.370017 2 C pz 73 -5.987272 3 C px
Vector 81 Occ=0.000000D+00 E= 2.053113D-01
MO Center= 5.1D-01, -1.1D+00, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.645401 3 C s 130 -26.964903 5 C s
219 17.296014 8 C py 306 -13.477443 11 C py
133 -12.604722 5 C pz 101 -11.943789 4 C s
275 11.630493 10 C s 217 -10.127537 8 C s
162 9.873116 6 C pz 74 9.756243 3 C py
Vector 82 Occ=0.000000D+00 E= 2.254998D-01
MO Center= -3.1D-02, -4.4D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.101483 3 C s 43 -12.422953 2 C s
159 9.839373 6 C s 132 6.336268 5 C py
104 6.168855 4 C pz 219 5.286036 8 C py
306 -5.175224 11 C py 304 4.784742 11 C s
277 -4.503374 10 C py 162 -4.318149 6 C pz
Vector 83 Occ=0.000000D+00 E= 2.347084D-01
MO Center= 1.5D-01, 1.8D-02, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.606038 3 C s 130 -14.473250 5 C s
275 -12.645586 10 C s 75 -9.415278 3 C pz
219 -7.575967 8 C py 104 -6.744968 4 C pz
73 6.150731 3 C px 220 -5.100081 8 C pz
133 -4.856093 5 C pz 102 4.119941 4 C px
Vector 84 Occ=0.000000D+00 E= 2.435631D-01
MO Center= -4.4D-02, -6.4D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.756682 3 C s 130 -28.631864 5 C s
104 -13.189199 4 C pz 101 -11.089480 4 C s
217 -8.793209 8 C s 102 8.338746 4 C px
159 5.915232 6 C s 275 5.894361 10 C s
306 -5.801687 11 C py 132 -5.749446 5 C py
Vector 85 Occ=0.000000D+00 E= 2.473985D-01
MO Center= 1.4D-01, 6.6D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 51.353677 5 C s 72 -38.750229 3 C s
43 -30.739050 2 C s 104 28.961779 4 C pz
75 24.526597 3 C pz 102 -19.143950 4 C px
159 17.123027 6 C s 132 16.520694 5 C py
133 16.150800 5 C pz 73 -14.044230 3 C px
Vector 86 Occ=0.000000D+00 E= 2.513253D-01
MO Center= 3.4D-01, -4.2D-02, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.204303 5 C s 43 -8.969690 2 C s
73 -8.881011 3 C px 104 7.600527 4 C pz
72 -6.600131 3 C s 159 6.275548 6 C s
132 5.758003 5 C py 160 5.433790 6 C px
131 -5.290547 5 C px 75 5.080771 3 C pz
Vector 87 Occ=0.000000D+00 E= 2.575649D-01
MO Center= 3.0D-01, 1.5D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.888415 3 C s 130 -15.964281 5 C s
103 10.376895 4 C py 75 -10.158758 3 C pz
219 -10.165826 8 C py 133 -9.384537 5 C pz
132 -8.030035 5 C py 161 7.146919 6 C py
162 6.851977 6 C pz 306 6.166920 11 C py
Vector 88 Occ=0.000000D+00 E= 2.605844D-01
MO Center= 7.5D-02, 4.8D-01, 7.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.236129 3 C s 275 18.017765 10 C s
101 -16.648267 4 C s 219 15.921161 8 C py
130 -15.442985 5 C s 306 -15.327543 11 C py
159 14.188434 6 C s 217 -13.370946 8 C s
43 -12.485425 2 C s 74 7.999870 3 C py
Vector 89 Occ=0.000000D+00 E= 2.692495D-01
MO Center= 1.8D-02, 4.1D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 82.341219 2 C s 72 -54.981893 3 C s
159 -53.858728 6 C s 75 -38.990313 3 C pz
101 33.752797 4 C s 217 23.600337 8 C s
73 22.513999 3 C px 132 -22.066147 5 C py
104 -20.800605 4 C pz 130 -20.509595 5 C s
Vector 90 Occ=0.000000D+00 E= 2.714535D-01
MO Center= 1.2D-01, 7.1D-02, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.387142 3 C s 43 -13.870328 2 C s
132 9.621461 5 C py 159 9.379094 6 C s
307 -8.297751 11 C pz 101 -7.901590 4 C s
343 -7.739421 14 H s 393 6.928268 19 H s
305 5.111201 11 C px 133 -4.821075 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.843178D-01
MO Center= -5.8D-01, 1.7D+00, 1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.883430 5 C s 72 -9.217658 3 C s
43 -7.998757 2 C s 75 7.957514 3 C pz
104 5.863204 4 C pz 219 5.469896 8 C py
73 -5.164946 3 C px 159 4.839985 6 C s
133 4.594988 5 C pz 305 4.575448 11 C px
Vector 92 Occ=0.000000D+00 E= 2.869725D-01
MO Center= -7.3D-01, 8.0D-01, 1.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.174418 2 C s 130 -15.756496 5 C s
75 -15.420237 3 C pz 159 -11.952897 6 C s
101 10.919064 4 C s 132 -10.653808 5 C py
275 -10.595525 10 C s 73 9.119857 3 C px
104 -8.788199 4 C pz 219 -8.550770 8 C py
Vector 93 Occ=0.000000D+00 E= 2.900190D-01
MO Center= 3.0D-01, 3.8D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.201567 3 C s 130 -24.885950 5 C s
219 -18.095348 8 C py 275 -17.157071 10 C s
75 -15.412916 3 C pz 104 -14.375605 4 C pz
220 -13.853000 8 C pz 133 -13.059474 5 C pz
307 9.758733 11 C pz 73 8.822910 3 C px
Vector 94 Occ=0.000000D+00 E= 2.990438D-01
MO Center= 8.5D-02, -6.0D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.804962 5 C s 72 -23.754394 3 C s
75 21.076815 3 C pz 43 -18.788973 2 C s
104 17.165059 4 C pz 275 -13.456316 10 C s
159 13.110738 6 C s 73 -12.402237 3 C px
133 10.502076 5 C pz 307 -10.513839 11 C pz
Vector 95 Occ=0.000000D+00 E= 3.068793D-01
MO Center= -5.9D-02, 1.8D-01, 9.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.804737 5 C s 43 -16.289200 2 C s
132 15.562998 5 C py 104 15.306035 4 C pz
75 11.526277 3 C pz 72 -10.572840 3 C s
102 -10.082154 4 C px 159 10.090852 6 C s
275 8.616748 10 C s 46 7.351071 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.141880D-01
MO Center= -1.8D-04, -1.9D+00, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.501657 3 C s 218 5.287110 8 C px
160 -4.449045 6 C px 247 -2.984085 9 O px
130 -2.913549 5 C s 373 -2.303016 17 H s
131 2.277280 5 C px 276 1.856965 10 C px
189 1.559147 7 O px 101 -1.525656 4 C s
Vector 97 Occ=0.000000D+00 E= 3.230101D-01
MO Center= -2.8D-01, 2.2D-01, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 60.757705 3 C s 130 -47.673489 5 C s
104 -23.289574 4 C pz 102 14.396754 4 C px
43 13.810999 2 C s 133 -12.966623 5 C pz
75 -12.721052 3 C pz 306 -12.645332 11 C py
74 12.147103 3 C py 101 -11.402464 4 C s
Vector 98 Occ=0.000000D+00 E= 3.275659D-01
MO Center= 1.5D-01, 4.5D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.818297 3 C s 43 -25.322148 2 C s
130 -22.951450 5 C s 159 18.721768 6 C s
101 -18.392944 4 C s 161 16.187762 6 C py
217 -15.292523 8 C s 103 12.068102 4 C py
104 -10.403388 4 C pz 132 -9.380564 5 C py
Vector 99 Occ=0.000000D+00 E= 3.367736D-01
MO Center= 1.6D-01, 2.5D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.138288 3 C s 103 -7.630730 4 C py
130 -7.186402 5 C s 333 5.736009 13 H s
246 5.457203 9 O s 188 5.229244 7 O s
219 -4.450935 8 C py 126 -4.096740 5 C s
217 -4.063640 8 C s 271 -3.973604 10 C s
Vector 100 Occ=0.000000D+00 E= 3.540253D-01
MO Center= -5.0D-01, 3.6D-01, 9.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.379444 3 C s 130 -14.862076 5 C s
132 -8.699252 5 C py 103 7.743171 4 C py
104 -7.567656 4 C pz 43 6.098952 2 C s
102 5.491300 4 C px 14 -5.229959 1 O s
333 -4.907778 13 H s 343 4.818966 14 H s
Vector 101 Occ=0.000000D+00 E= 3.567637D-01
MO Center= 1.3D-01, -1.4D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.978793 3 C s 43 -40.582428 2 C s
159 34.108423 6 C s 101 -24.870421 4 C s
217 -20.735438 8 C s 306 -18.759763 11 C py
75 17.809886 3 C pz 219 15.406527 8 C py
74 12.082863 3 C py 132 12.004300 5 C py
Vector 102 Occ=0.000000D+00 E= 3.610792D-01
MO Center= -2.7D-01, -7.6D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.462181 3 C s 306 -13.016134 11 C py
103 -10.141056 4 C py 393 -8.051852 19 H s
74 7.866088 3 C py 333 7.420234 13 H s
246 -6.943658 9 O s 130 -6.811508 5 C s
343 -6.006421 14 H s 132 5.967377 5 C py
Vector 103 Occ=0.000000D+00 E= 3.632591D-01
MO Center= 8.1D-02, 7.3D-02, -6.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.282443 3 C s 43 -8.423748 2 C s
220 -8.063932 8 C pz 162 7.980343 6 C pz
159 7.118610 6 C s 246 -6.751996 9 O s
307 6.710398 11 C pz 393 -5.858533 19 H s
160 -4.779693 6 C px 219 -4.793700 8 C py
Vector 104 Occ=0.000000D+00 E= 3.726913D-01
MO Center= 1.3D-01, -5.2D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.313950 2 C s 159 -22.243714 6 C s
130 -20.303702 5 C s 75 -18.067202 3 C pz
104 -15.894542 4 C pz 73 11.062673 3 C px
101 9.833462 4 C s 161 -9.496416 6 C py
162 -9.111597 6 C pz 102 8.715965 4 C px
Vector 105 Occ=0.000000D+00 E= 3.845565D-01
MO Center= -4.6D-01, 1.4D+00, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.637541 3 C s 43 20.861104 2 C s
159 -17.175522 6 C s 101 12.558512 4 C s
75 -11.803304 3 C pz 217 9.897797 8 C s
306 8.969912 11 C py 74 -8.028692 3 C py
162 -7.162060 6 C pz 219 -7.040570 8 C py
Vector 106 Occ=0.000000D+00 E= 3.934286D-01
MO Center= 3.7D-03, -3.4D-01, 2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 45.027546 3 C s 130 -22.704016 5 C s
101 -12.471866 4 C s 306 -12.287091 11 C py
159 12.024302 6 C s 43 -9.278807 2 C s
103 9.274105 4 C py 217 -9.252714 8 C s
74 8.961828 3 C py 161 8.785181 6 C py
Vector 107 Occ=0.000000D+00 E= 4.124856D-01
MO Center= 3.0D-01, -8.0D-01, -4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.775283 3 C s 159 12.649717 6 C s
101 -11.425789 4 C s 219 11.077394 8 C py
306 -10.763382 11 C py 130 -9.897647 5 C s
43 -8.286632 2 C s 217 -8.057515 8 C s
246 7.583875 9 O s 275 6.622632 10 C s
Vector 108 Occ=0.000000D+00 E= 4.366381D-01
MO Center= -2.6D-01, 6.6D-01, 5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.105084 5 C s 72 -13.774711 3 C s
75 12.813813 3 C pz 104 10.174668 4 C pz
43 -9.842975 2 C s 159 8.527478 6 C s
300 8.169666 11 C s 73 -7.039001 3 C px
102 -6.377587 4 C px 133 6.322333 5 C pz
Vector 109 Occ=0.000000D+00 E= 4.380589D-01
MO Center= 3.6D-01, -2.8D+00, -1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -2.436778 8 C px 130 2.393122 5 C s
160 2.276917 6 C px 75 2.022323 3 C pz
306 -1.936653 11 C py 276 1.916194 10 C px
372 -1.788587 17 H s 382 1.785778 18 H s
104 1.751898 4 C pz 159 1.661228 6 C s
Vector 110 Occ=0.000000D+00 E= 4.433481D-01
MO Center= 1.5D-01, 5.4D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.914114 2 C s 159 -20.099113 6 C s
75 -16.648932 3 C pz 130 -12.239006 5 C s
72 -10.403600 3 C s 188 10.367172 7 O s
101 9.843073 4 C s 73 9.661087 3 C px
104 -9.357868 4 C pz 133 -8.590216 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.632604D-01
MO Center= -1.6D-01, 1.3D+00, 5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.640741 3 C s 130 -17.341011 5 C s
101 -8.286110 4 C s 217 -7.518680 8 C s
275 6.297543 10 C s 300 -5.967482 11 C s
219 5.831069 8 C py 14 5.597892 1 O s
104 -5.159297 4 C pz 306 -4.913034 11 C py
Vector 112 Occ=0.000000D+00 E= 4.725655D-01
MO Center= 1.6D-01, 3.2D-01, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.034174 2 C s 159 -4.932806 6 C s
75 -2.998016 3 C pz 130 -2.993013 5 C s
72 -2.874174 3 C s 73 2.404132 3 C px
101 2.209072 4 C s 188 2.170364 7 O s
300 2.162471 11 C s 155 -2.101327 6 C s
Vector 113 Occ=0.000000D+00 E= 4.791049D-01
MO Center= 1.4D-01, -4.1D-01, -6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.543464 2 C s 159 -15.495473 6 C s
75 -11.396364 3 C pz 72 -11.022247 3 C s
130 -9.501126 5 C s 101 6.945846 4 C s
73 6.703101 3 C px 39 6.093290 2 C s
133 -5.570196 5 C pz 104 -5.488639 4 C pz
Vector 114 Occ=0.000000D+00 E= 4.850630D-01
MO Center= -2.4D-01, 5.8D-01, 6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 7.917475 8 C py 101 -4.944240 4 C s
43 -4.857290 2 C s 300 -4.243273 11 C s
275 3.720716 10 C s 217 -3.149931 8 C s
188 3.085188 7 O s 246 3.052584 9 O s
322 3.015440 12 H s 14 -2.974770 1 O s
Vector 115 Occ=0.000000D+00 E= 4.956288D-01
MO Center= 9.8D-02, -8.7D-01, -4.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.330450 2 C s 159 -3.520325 6 C s
75 -3.319791 3 C pz 130 -3.054265 5 C s
73 2.623070 3 C px 101 2.499806 4 C s
213 2.480498 8 C s 104 -2.427988 4 C pz
300 -2.376290 11 C s 133 -1.893646 5 C pz
Vector 116 Occ=0.000000D+00 E= 5.057520D-01
MO Center= 8.2D-02, 1.1D+00, 4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.185556 2 C s 75 -13.798929 3 C pz
97 -12.997040 4 C s 130 -11.602774 5 C s
159 -11.418219 6 C s 101 9.567921 4 C s
132 -9.613394 5 C py 126 8.488979 5 C s
73 7.841265 3 C px 104 -6.697576 4 C pz
center of mass
--------------
x = -0.02247897 y = 0.06193878 z = 0.05587572
moments of inertia (a.u.)
------------------
3005.027017547943 309.528896962262 627.212836634632
309.528896962262 1606.515473543735 -921.065165458075
627.212836634632 -921.065165458075 2075.815588624682
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.676482 0.338241 0.338241 -0.000000
1 0 1 0 -0.887428 -0.443714 -0.443714 -0.000000
1 0 0 1 -1.400993 -0.700497 -0.700497 -0.000000
2 2 0 0 -47.195905 -117.522307 -117.522307 187.848709
2 1 1 0 3.873346 81.047711 81.047711 -158.222076
2 1 0 1 -2.528284 169.202858 169.202858 -340.934000
2 0 2 0 -52.409337 -501.840444 -501.840444 951.271551
2 0 1 1 -6.889137 -246.609476 -246.609476 486.329814
2 0 0 2 -46.130771 -367.903006 -367.903006 689.675240
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.141217 5.254001 4.764380 0.004423 0.017655 -0.003685
2 C -2.183528 2.978053 4.349434 -0.006640 -0.022533 0.006439
3 C -0.984044 1.866856 2.088150 0.004840 0.005895 -0.007146
4 C 0.248152 3.419776 0.352494 -0.008212 -0.003508 0.012780
5 C 1.384104 2.357070 -1.773543 0.012416 -0.002931 -0.020996
6 C 1.279206 -0.260559 -2.166001 -0.005829 -0.011258 0.007145
7 O 2.428216 -1.216704 -4.273234 -0.004753 -0.000134 0.008146
8 C 0.034197 -1.832868 -0.434766 0.010410 0.005543 -0.016013
9 O -0.261261 -4.402177 -0.520560 -0.004222 -0.004520 0.006353
10 C 0.705541 -5.718712 -2.651849 -0.001316 0.016089 0.007024
11 C -1.092060 -0.741438 1.702401 -0.005704 -0.008406 0.007856
12 H -3.124555 1.653034 5.655008 0.000489 0.000402 -0.000720
13 H 0.330847 5.453348 0.650749 0.001563 0.006238 -0.001334
14 H 2.340967 3.591061 -3.102133 -0.000264 0.004233 0.001334
15 H 3.145934 0.159546 -5.252698 0.004090 0.006360 -0.006205
16 H 0.201533 -7.712751 -2.435797 0.001707 -0.004645 -0.004950
17 H 2.770086 -5.614059 -2.719407 0.004761 -0.002536 0.003311
18 H -0.167134 -5.060709 -4.408028 -0.005381 -0.000753 -0.003206
19 H -2.052986 -1.959499 3.049700 -0.002377 -0.001191 0.003865
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.30 |
----------------------------------------
| WALL | 0.04 | 15.49 |
----------------------------------------
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -535.48647931 0.0D+00 0.01678 0.00370 0.00000 0.00000 156.5
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.22444 0.01678
2 Stretch 2 3 1.47667 0.00061
3 Stretch 2 12 1.10314 -0.00093
4 Stretch 3 4 1.39430 0.00027
5 Stretch 3 11 1.39643 0.00333
6 Stretch 4 5 1.39403 0.01091
7 Stretch 4 13 1.08851 0.00604
8 Stretch 5 6 1.40177 0.00043
9 Stretch 5 14 1.08494 0.00156
10 Stretch 6 7 1.36717 -0.00418
11 Stretch 6 8 1.40201 -0.00192
12 Stretch 7 15 0.97123 0.00968
13 Stretch 8 9 1.36933 -0.00339
14 Stretch 8 11 1.40278 0.00639
15 Stretch 9 10 1.42095 -0.00581
16 Stretch 10 16 1.09437 0.00354
17 Stretch 10 17 1.09450 0.00452
18 Stretch 10 18 1.09460 0.00475
19 Stretch 11 19 1.08736 0.00435
20 Bend 1 2 3 121.94762 -0.00639
21 Bend 1 2 12 121.40878 0.00333
22 Bend 2 3 4 120.00852 -0.00164
23 Bend 2 3 11 119.63368 0.00016
24 Bend 3 2 12 116.64359 0.00306
25 Bend 3 4 5 119.70451 0.00041
26 Bend 3 4 13 120.39487 0.00120
27 Bend 3 11 8 120.49167 -0.00433
28 Bend 3 11 19 120.61116 0.00121
29 Bend 4 3 11 120.35780 0.00148
30 Bend 4 5 6 120.07447 -0.00434
31 Bend 4 5 14 118.77878 -0.00009
32 Bend 5 4 13 119.90049 -0.00161
33 Bend 5 6 7 117.96524 -0.00426
34 Bend 5 6 8 120.54627 0.00298
35 Bend 6 5 14 121.14675 0.00443
36 Bend 6 7 15 109.37047 0.00135
37 Bend 6 8 9 128.40653 -0.00196
38 Bend 6 8 11 118.82410 0.00378
39 Bend 7 6 8 121.48831 0.00128
40 Bend 8 9 10 118.16538 -0.01345
41 Bend 8 11 19 118.89704 0.00311
42 Bend 9 8 11 112.76936 -0.00182
43 Bend 9 10 16 107.58219 0.00435
44 Bend 9 10 17 111.13157 -0.00126
45 Bend 9 10 18 111.46959 -0.00072
46 Bend 16 10 17 107.18558 -0.00219
47 Bend 16 10 18 107.01355 -0.00235
48 Bend 17 10 18 112.16622 0.00218
49 Torsion 1 2 3 4 0.14686 0.00000
50 Torsion 1 2 3 11 -179.86517 -0.00001
51 Torsion 2 3 4 5 179.77458 -0.00000
52 Torsion 2 3 4 13 -0.09503 -0.00001
53 Torsion 2 3 11 8 179.95582 0.00002
54 Torsion 2 3 11 19 0.08976 0.00001
55 Torsion 3 4 5 6 0.20575 0.00002
56 Torsion 3 4 5 14 -179.78355 -0.00003
57 Torsion 3 11 8 6 0.32798 -0.00001
58 Torsion 3 11 8 9 -179.69974 0.00008
59 Torsion 4 3 2 12 -179.83823 0.00001
60 Torsion 4 3 11 8 -0.05625 0.00001
61 Torsion 4 3 11 19 -179.92232 0.00000
62 Torsion 4 5 6 7 -179.77565 -0.00012
63 Torsion 4 5 6 8 0.07070 -0.00003
64 Torsion 5 4 3 11 -0.21330 0.00000
65 Torsion 5 6 7 15 -1.52970 -0.00004
66 Torsion 5 6 8 9 179.69750 -0.00009
67 Torsion 5 6 8 11 -0.33513 0.00002
68 Torsion 6 5 4 13 -179.92398 0.00003
69 Torsion 6 8 9 10 -2.62577 0.00040
70 Torsion 6 8 11 19 -179.80368 -0.00001
71 Torsion 7 6 5 14 0.21340 -0.00006
72 Torsion 7 6 8 9 -0.46164 -0.00001
73 Torsion 7 6 8 11 179.50573 0.00010
74 Torsion 8 6 5 14 -179.94025 0.00002
75 Torsion 8 6 7 15 178.62548 -0.00013
76 Torsion 8 9 10 16 -176.86133 0.00008
77 Torsion 8 9 10 17 66.08885 0.00083
78 Torsion 8 9 10 18 -59.83185 -0.00054
79 Torsion 9 8 11 19 0.16859 0.00008
80 Torsion 10 9 8 11 177.40523 0.00029
81 Torsion 11 3 2 12 0.14974 0.00000
82 Torsion 11 3 4 13 179.91709 -0.00000
83 Torsion 13 4 5 14 0.08671 -0.00002
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.72593E-07
Largest S eigenvalue : 7.23670E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
5.73D-07 1.30D-06 3.39D-06 5.13D-06 7.24D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 125.0
Time prior to 1st pass: 125.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4768016350 -1.11D+03 1.30D-03 7.93D-02 129.9
d= 0,ls=0.0,diis 2 -535.4889682183 -1.22D-02 1.73D-04 2.96D-03 134.8
d= 0,ls=0.0,diis 3 -535.4885188093 4.49D-04 1.21D-04 7.31D-03 139.7
d= 0,ls=0.0,diis 4 -535.4892887595 -7.70D-04 4.35D-05 1.79D-04 144.7
d= 0,ls=0.0,diis 5 -535.4893082957 -1.95D-05 8.49D-06 2.82D-05 149.6
Resetting Diis
d= 0,ls=0.0,diis 6 -535.4893110991 -2.80D-06 3.38D-06 2.76D-06 154.5
d= 0,ls=0.0,diis 7 -535.4893113338 -2.35D-07 2.40D-06 4.67D-07 159.5
Total DFT energy = -535.489311333838
One electron energy = -1876.548390727986
Coulomb energy = 834.192873078327
Exchange-Corr. energy = -72.232294766331
Nuclear repulsion energy = 579.098501082152
Numeric. integr. density = 79.999998302074
Total iterative time = 34.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019153D+01
MO Center= 1.0D-01, 1.8D+00, 2.4D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.550185 4 C s 89 0.440656 4 C s
Vector 12 Occ=2.000000D+00 E=-1.094458D+00
MO Center= 1.1D+00, -5.6D-01, -1.9D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.473939 7 O s 184 0.325341 7 O s
238 0.166029 9 O s 176 -0.160955 7 O s
Vector 13 Occ=2.000000D+00 E=-1.069214D+00
MO Center= 1.4D-01, -1.9D+00, -6.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.477751 9 O s 242 0.331674 9 O s
180 -0.181545 7 O s 213 0.160650 8 C s
234 -0.161315 9 O s 184 -0.152417 7 O s
Vector 14 Occ=2.000000D+00 E=-1.048953D+00
MO Center= -1.2D+00, 2.4D+00, 2.5D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.482751 1 O s 10 0.314571 1 O s
35 0.214603 2 C s 2 -0.164809 1 O s
Vector 15 Occ=2.000000D+00 E=-8.777671D-01
MO Center= 4.1D-02, 4.4D-01, 4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221963 3 C s 296 0.217771 11 C s
93 0.207956 4 C s 122 0.197221 5 C s
209 0.176158 8 C s 151 0.172029 6 C s
Vector 16 Occ=2.000000D+00 E=-7.822548D-01
MO Center= 8.5D-02, -4.2D-01, -2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.274402 8 C s 93 -0.235766 4 C s
267 -0.199277 10 C s
Vector 17 Occ=2.000000D+00 E=-7.771617D-01
MO Center= 3.8D-02, 5.9D-01, 8.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.250830 5 C s 64 0.247040 3 C s
151 -0.236353 6 C s 296 0.210505 11 C s
Vector 18 Occ=2.000000D+00 E=-7.120657D-01
MO Center= 3.1D-01, -1.5D+00, -8.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.329607 10 C s 93 -0.175094 4 C s
151 0.158842 6 C s
Vector 19 Occ=2.000000D+00 E=-6.651898D-01
MO Center= 4.0D-03, -4.7D-02, -9.8D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.220917 11 C s 35 0.203050 2 C s
151 0.176344 6 C s
Vector 20 Occ=2.000000D+00 E=-6.430102D-01
MO Center= 5.4D-02, 7.6D-01, 8.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.226740 4 C s 35 -0.189236 2 C s
122 -0.190063 5 C s
Vector 21 Occ=2.000000D+00 E=-5.811578D-01
MO Center= -1.6D-01, -3.1D-01, 1.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.222551 2 C s 209 0.172126 8 C s
Vector 22 Occ=2.000000D+00 E=-5.740158D-01
MO Center= 6.0D-01, -4.3D-02, -1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.200709 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.348301D-01
MO Center= -9.4D-02, 1.1D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.126732 9 O py 38 0.121214 2 C pz
Vector 24 Occ=2.000000D+00 E=-5.070031D-01
MO Center= -7.0D-02, -5.1D-01, -1.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.161871 9 O py
Vector 25 Occ=2.000000D+00 E=-4.926935D-01
MO Center= -9.9D-02, 6.9D-01, 3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.183909 3 C s 130 -0.163061 5 C s
Vector 26 Occ=2.000000D+00 E=-4.810563D-01
MO Center= 3.0D-01, -2.2D+00, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.186883 9 O px 268 0.187546 10 C px
243 0.159906 9 O px
Vector 27 Occ=2.000000D+00 E=-4.591917D-01
MO Center= -4.9D-02, 7.3D-01, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.138472 7 O py 151 0.136054 6 C s
184 -0.129685 7 O s
Vector 28 Occ=2.000000D+00 E=-4.480221D-01
MO Center= -8.6D-02, 6.3D-01, 3.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127711 7 O py 391 -0.124896 19 H s
130 -0.116533 5 C s 298 0.114972 11 C py
Vector 29 Occ=2.000000D+00 E=-4.446880D-01
MO Center= -2.4D-01, -5.9D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.188190 1 O py 269 -0.185817 10 C py
10 0.169015 1 O s
Vector 30 Occ=2.000000D+00 E=-4.344196D-01
MO Center= 6.4D-01, -6.1D-01, -1.2D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.206256 7 O px 185 0.179590 7 O px
152 0.156048 6 C px
Vector 31 Occ=2.000000D+00 E=-4.204067D-01
MO Center= -1.2D-01, 8.8D-03, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.243528 3 C s 8 -0.188955 1 O py
182 0.167891 7 O py
Vector 32 Occ=2.000000D+00 E=-4.067981D-01
MO Center= -6.6D-01, 1.6D+00, 1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.222159 1 O px 36 0.189241 2 C px
11 0.184062 1 O px 3 0.150714 1 O px
Vector 33 Occ=2.000000D+00 E=-3.946900D-01
MO Center= 2.5D-01, 3.9D-01, -3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.184088 7 O py 96 -0.158873 4 C pz
186 0.150396 7 O py
Vector 34 Occ=2.000000D+00 E=-3.831899D-01
MO Center= 2.4D-02, 6.6D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.196726 4 C py 66 -0.168875 3 C py
298 0.162446 11 C py
Vector 35 Occ=2.000000D+00 E=-3.713072D-01
MO Center= 1.6D-01, -8.6D-01, -4.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.178649 7 O px 185 0.162281 7 O px
239 -0.153382 9 O px
Vector 36 Occ=2.000000D+00 E=-3.419710D-01
MO Center= 1.3D-01, -2.1D+00, -7.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.227226 9 O pz 245 0.209829 9 O pz
242 0.171877 9 O s 237 0.157136 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.337512D-01
MO Center= 2.9D-02, 1.4D-01, -7.0D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.190366 9 O px 243 0.176972 9 O px
94 -0.155361 4 C px
Vector 38 Occ=2.000000D+00 E=-2.643229D-01
MO Center= 7.2D-02, 5.1D-01, 7.5D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.191953 5 C px 297 -0.182254 11 C px
127 0.165314 5 C px 301 -0.155848 11 C px
Vector 39 Occ=2.000000D+00 E=-2.618589D-01
MO Center= -1.2D+00, 2.2D+00, 2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.318589 1 O pz 13 0.297667 1 O pz
5 0.220582 1 O pz 7 -0.197222 1 O px
43 0.184065 2 C s 11 -0.182928 1 O px
322 -0.166205 12 H s
Vector 40 Occ=2.000000D+00 E=-2.336599D-01
MO Center= 1.6D-01, -3.3D-01, -3.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.195784 9 O px 243 0.191089 9 O px
210 -0.157916 8 C px
Vector 41 Occ=0.000000D+00 E=-6.609360D-02
MO Center= -5.4D-01, 1.2D+00, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.276858 2 C px 156 0.215557 6 C px
11 -0.202954 1 O px 36 0.203681 2 C px
102 -0.193709 4 C px 7 -0.187627 1 O px
73 0.180848 3 C px 42 0.164306 2 C pz
152 0.159987 6 C px 301 -0.160119 11 C px
Vector 42 Occ=0.000000D+00 E=-2.978955D-02
MO Center= 1.1D-01, 5.2D-01, -6.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.490414 5 C px 305 0.454967 11 C px
218 -0.343946 8 C px 102 -0.299433 4 C px
307 0.297828 11 C pz 127 0.283943 5 C px
220 -0.258764 8 C pz 214 -0.247785 8 C px
301 0.246232 11 C px 98 -0.240697 4 C px
Vector 43 Occ=0.000000D+00 E=-2.349840D-02
MO Center= 1.8D+00, 4.1D-01, -3.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.863884 10 C s 343 -1.760845 14 H s
43 1.578974 2 C s 133 -1.225968 5 C pz
75 -1.159307 3 C pz 353 -1.089314 15 H s
219 0.874752 8 C py 131 0.806373 5 C px
73 0.723458 3 C px 383 -0.591313 18 H s
Vector 44 Occ=0.000000D+00 E=-3.479425D-03
MO Center= 3.0D-01, -2.6D+00, -1.3D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.484061 10 C s 43 2.275204 2 C s
393 -1.611842 19 H s 363 -1.401391 16 H s
383 -1.279478 18 H s 343 1.240095 14 H s
373 -1.240732 17 H s 130 -1.199214 5 C s
75 -1.154327 3 C pz 159 -1.093852 6 C s
Vector 45 Occ=0.000000D+00 E= 5.828443D-03
MO Center= -5.7D-01, 4.6D-01, 1.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.387222 2 C s 343 -2.259436 14 H s
323 -2.110430 12 H s 393 -2.113342 19 H s
72 1.943450 3 C s 133 -1.878973 5 C pz
306 -1.578318 11 C py 75 -1.438649 3 C pz
219 1.414432 8 C py 162 1.263697 6 C pz
Vector 46 Occ=0.000000D+00 E= 1.605816D-02
MO Center= 3.4D-01, 1.2D-01, -6.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.270680 5 C s 275 2.850624 10 C s
72 -2.343914 3 C s 333 -2.267094 13 H s
43 -2.039847 2 C s 393 1.934371 19 H s
343 -1.824592 14 H s 104 1.640007 4 C pz
103 1.322457 4 C py 306 1.278902 11 C py
Vector 47 Occ=0.000000D+00 E= 2.207916D-02
MO Center= 3.0D-01, -8.4D-01, -6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -2.242281 18 H s 373 2.230428 17 H s
73 -0.732835 3 C px 276 -0.647598 10 C px
305 0.501741 11 C px 44 0.493907 2 C px
75 -0.492824 3 C pz 278 -0.398046 10 C pz
131 0.328483 5 C px 46 0.305415 2 C pz
Vector 48 Occ=0.000000D+00 E= 2.697036D-02
MO Center= -2.5D-01, -1.3D+00, 4.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.228920 3 C s 130 -4.662004 5 C s
43 -2.790906 2 C s 323 2.713076 12 H s
162 2.050473 6 C pz 101 -2.023120 4 C s
104 -1.991449 4 C pz 74 1.327952 3 C py
102 1.329396 4 C px 353 1.319383 15 H s
Vector 49 Occ=0.000000D+00 E= 2.870202D-02
MO Center= -1.1D-01, -1.8D+00, -3.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 3.632522 16 H s 130 -3.148105 5 C s
43 2.736890 2 C s 333 -2.671017 13 H s
103 2.656482 4 C py 275 2.493184 10 C s
277 2.187885 10 C py 159 -2.046577 6 C s
393 1.951550 19 H s 383 -1.908452 18 H s
Vector 50 Occ=0.000000D+00 E= 3.824191D-02
MO Center= 2.2D-01, -9.6D-01, -5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 2.400031 17 H s 383 -2.321903 18 H s
73 0.799232 3 C px 75 0.685865 3 C pz
44 -0.657977 2 C px 276 -0.612342 10 C px
102 -0.562018 4 C px 46 -0.332896 2 C pz
278 -0.279273 10 C pz 305 -0.259700 11 C px
Vector 51 Occ=0.000000D+00 E= 4.719869D-02
MO Center= -3.2D-01, 3.5D-01, 5.5D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.582521 3 C s 343 -4.003394 14 H s
333 3.458531 13 H s 363 3.262890 16 H s
393 -3.263426 19 H s 103 -2.535342 4 C py
130 -2.494931 5 C s 133 -2.037319 5 C pz
43 -1.947560 2 C s 307 1.944737 11 C pz
Vector 52 Occ=0.000000D+00 E= 5.811911D-02
MO Center= 2.2D-02, 6.6D-01, 1.4D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.812357 14 H s 132 -4.966130 5 C py
333 -4.911550 13 H s 393 -4.078053 19 H s
75 -3.458326 3 C pz 323 3.407875 12 H s
103 3.359702 4 C py 219 -3.339364 8 C py
43 3.277180 2 C s 101 3.277487 4 C s
Vector 53 Occ=0.000000D+00 E= 6.029510D-02
MO Center= -4.8D-01, 4.7D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.822664 3 C px 373 1.582883 17 H s
305 -1.358748 11 C px 383 -1.353960 18 H s
102 -1.131775 4 C px 44 -0.990897 2 C px
104 -0.966772 4 C pz 276 -0.932916 10 C px
75 0.925314 3 C pz 72 0.810906 3 C s
Vector 54 Occ=0.000000D+00 E= 6.647443D-02
MO Center= -3.4D-02, -4.5D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.555923 3 C s 130 -10.434667 5 C s
43 -7.748139 2 C s 101 -6.600728 4 C s
159 4.688535 6 C s 74 4.125131 3 C py
104 -3.395523 4 C pz 219 2.954743 8 C py
393 -2.737415 19 H s 217 -2.370801 8 C s
Vector 55 Occ=0.000000D+00 E= 6.970275D-02
MO Center= 3.5D-01, 1.7D-01, -9.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.840606 3 C s 130 -1.490095 5 C s
131 1.148501 5 C px 276 -1.146171 10 C px
305 -1.059562 11 C px 373 0.817085 17 H s
101 -0.752752 4 C s 43 -0.676774 2 C s
73 0.668252 3 C px 104 -0.653623 4 C pz
Vector 56 Occ=0.000000D+00 E= 8.395248D-02
MO Center= 1.8D+00, 6.9D-01, -2.8D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.652440 2 C s 75 -14.327672 3 C pz
159 -13.031772 6 C s 133 -10.439789 5 C pz
101 9.267368 4 C s 73 8.217106 3 C px
130 -7.216784 5 C s 131 5.905913 5 C px
343 -5.784906 14 H s 104 -4.945750 4 C pz
Vector 57 Occ=0.000000D+00 E= 8.668121D-02
MO Center= -2.5D-01, 1.2D+00, 6.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.840463 2 C s 159 -4.397841 6 C s
333 -4.100244 13 H s 72 -3.877255 3 C s
101 3.871524 4 C s 306 3.305403 11 C py
74 -3.059188 3 C py 103 2.920604 4 C py
219 -2.870966 8 C py 132 -2.523779 5 C py
Vector 58 Occ=0.000000D+00 E= 9.524539D-02
MO Center= -7.3D-02, -1.4D+00, -2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -3.673268 18 H s 373 3.643332 17 H s
276 -2.784444 10 C px 278 -1.458963 10 C pz
160 1.092791 6 C px 131 -1.069563 5 C px
133 -1.072525 5 C pz 44 0.955559 2 C px
382 -0.884441 18 H s 372 0.855516 17 H s
Vector 59 Occ=0.000000D+00 E= 1.053773D-01
MO Center= -2.0D-03, -1.4D-01, 3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.027538 2 C s 130 -8.127312 5 C s
75 -7.927322 3 C pz 133 -7.036977 5 C pz
393 -6.808142 19 H s 159 -5.999341 6 C s
343 -5.755752 14 H s 306 -5.631817 11 C py
219 5.174755 8 C py 73 4.559588 3 C px
Vector 60 Occ=0.000000D+00 E= 1.070391D-01
MO Center= 2.9D-02, -3.4D-02, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.504547 2 C s 130 -5.074072 5 C s
133 -4.351295 5 C pz 75 -4.122597 3 C pz
73 3.791789 3 C px 393 -3.685350 19 H s
104 -3.305988 4 C pz 159 -3.290079 6 C s
343 -3.049819 14 H s 162 2.992668 6 C pz
Vector 61 Occ=0.000000D+00 E= 1.106840D-01
MO Center= 4.4D-01, -1.3D-01, -8.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.020755 2 C s 159 -11.541472 6 C s
72 -10.484659 3 C s 75 -7.601463 3 C pz
275 6.072450 10 C s 101 5.804250 4 C s
132 -5.566700 5 C py 393 -4.518604 19 H s
73 4.246797 3 C px 343 4.217910 14 H s
Vector 62 Occ=0.000000D+00 E= 1.125639D-01
MO Center= -9.9D-02, -1.7D+00, -2.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 14.547845 10 C s 159 6.684972 6 C s
219 6.710895 8 C py 72 6.052132 3 C s
43 -5.597799 2 C s 132 4.295806 5 C py
46 3.816784 2 C pz 323 -3.702906 12 H s
74 3.550918 3 C py 306 -3.533991 11 C py
Vector 63 Occ=0.000000D+00 E= 1.160697D-01
MO Center= 2.7D-01, 2.3D-01, -4.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 11.779042 10 C s 219 9.400657 8 C py
307 -5.534260 11 C pz 220 5.307394 8 C pz
277 4.736807 10 C py 333 -3.833354 13 H s
75 3.806469 3 C pz 132 3.591634 5 C py
393 3.605234 19 H s 305 3.084260 11 C px
Vector 64 Occ=0.000000D+00 E= 1.236513D-01
MO Center= -4.5D-02, -2.2D-01, -6.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.361659 3 C s 43 -24.804744 2 C s
159 15.704616 6 C s 130 -11.163961 5 C s
101 -10.569312 4 C s 219 -8.536910 8 C py
162 6.543747 6 C pz 161 6.284758 6 C py
46 5.563469 2 C pz 74 5.208155 3 C py
Vector 65 Occ=0.000000D+00 E= 1.280091D-01
MO Center= -6.6D-01, -1.6D+00, 7.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.986205 3 C s 130 -13.595613 5 C s
275 -6.760235 10 C s 74 6.050176 3 C py
323 -5.725752 12 H s 104 -5.361525 4 C pz
306 -4.945437 11 C py 43 4.396050 2 C s
133 -4.250637 5 C pz 75 -4.149948 3 C pz
Vector 66 Occ=0.000000D+00 E= 1.299110D-01
MO Center= -1.6D-01, 8.4D-01, 4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.692036 3 C s 383 2.062781 18 H s
373 -2.042541 17 H s 131 1.951260 5 C px
130 -1.906468 5 C s 104 -1.833959 4 C pz
276 1.770813 10 C px 218 -1.329070 8 C px
102 -1.213503 4 C px 75 -1.176041 3 C pz
Vector 67 Occ=0.000000D+00 E= 1.396556D-01
MO Center= -1.3D-01, -1.6D+00, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.706981 3 C s 363 -6.895892 16 H s
74 5.904855 3 C py 159 5.882267 6 C s
43 -5.225926 2 C s 277 -4.297580 10 C py
101 -3.416774 4 C s 130 -3.052780 5 C s
306 -2.964240 11 C py 373 2.892154 17 H s
Vector 68 Occ=0.000000D+00 E= 1.426425D-01
MO Center= -1.3D-01, -1.5D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 3.333681 11 C px 218 -2.977426 8 C px
373 2.760471 17 H s 383 -2.632430 18 H s
307 2.393667 11 C pz 220 -2.167904 8 C pz
75 -2.013932 3 C pz 43 1.796530 2 C s
73 -1.684604 3 C px 72 -1.452553 3 C s
Vector 69 Occ=0.000000D+00 E= 1.450836D-01
MO Center= -5.6D-01, -1.4D-01, 8.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.542410 2 C s 159 -12.539219 6 C s
75 -10.676241 3 C pz 101 9.087573 4 C s
72 -8.207087 3 C s 46 -7.991085 2 C pz
132 -7.466051 5 C py 104 -6.908656 4 C pz
323 6.910405 12 H s 130 -6.509100 5 C s
Vector 70 Occ=0.000000D+00 E= 1.483835D-01
MO Center= -6.3D-03, 6.1D-01, 5.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.569475 2 C s 72 -8.945194 3 C s
103 7.668224 4 C py 101 7.052187 4 C s
159 -6.995157 6 C s 333 -6.860128 13 H s
132 -4.777323 5 C py 75 -4.278647 3 C pz
162 4.200722 6 C pz 323 -4.218673 12 H s
Vector 71 Occ=0.000000D+00 E= 1.546278D-01
MO Center= 5.8D-01, 1.5D+00, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.130293 2 C s 103 9.930367 4 C py
132 -9.517862 5 C py 343 9.298992 14 H s
130 -8.415250 5 C s 333 -8.345454 13 H s
162 -5.155661 6 C pz 275 -4.929027 10 C s
102 4.527369 4 C px 104 -4.333312 4 C pz
Vector 72 Occ=0.000000D+00 E= 1.594041D-01
MO Center= 2.3D-01, 1.8D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.388328 6 C px 162 3.662803 6 C pz
73 -3.457940 3 C px 373 -3.445993 17 H s
102 3.274474 4 C px 131 -3.279400 5 C px
133 -3.276289 5 C pz 75 -3.150365 3 C pz
218 -3.046288 8 C px 383 3.041079 18 H s
Vector 73 Occ=0.000000D+00 E= 1.625422D-01
MO Center= -6.5D-01, -6.5D-01, 9.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.097168 3 C s 130 -14.478028 5 C s
43 -10.915602 2 C s 393 -9.878415 19 H s
101 -8.647822 4 C s 159 7.448976 6 C s
74 7.386547 3 C py 306 -6.491061 11 C py
323 6.428618 12 H s 104 -5.651811 4 C pz
Vector 74 Occ=0.000000D+00 E= 1.671943D-01
MO Center= 8.3D-02, -6.8D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.315942 3 C s 130 -7.918261 5 C s
73 5.551220 3 C px 104 -5.228469 4 C pz
305 -2.994606 11 C px 101 -2.968195 4 C s
74 2.012965 3 C py 393 -1.763252 19 H s
159 1.713847 6 C s 162 1.693757 6 C pz
Vector 75 Occ=0.000000D+00 E= 1.692941D-01
MO Center= 2.8D-01, -4.1D-01, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.952765 3 C s 130 -30.115031 5 C s
104 -16.623337 4 C pz 102 11.046926 4 C px
75 -10.642955 3 C pz 133 -6.708590 5 C pz
307 6.606199 11 C pz 132 -6.363368 5 C py
73 5.929563 3 C px 220 -5.247229 8 C pz
Vector 76 Occ=0.000000D+00 E= 1.789546D-01
MO Center= 6.9D-02, -9.4D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.317396 8 C px 160 -4.531496 6 C px
373 3.981886 17 H s 383 -3.879744 18 H s
305 -3.494160 11 C px 220 3.102598 8 C pz
131 3.066353 5 C px 276 -2.847159 10 C px
162 -2.401212 6 C pz 43 2.342054 2 C s
Vector 77 Occ=0.000000D+00 E= 1.844208D-01
MO Center= -3.7D-01, 5.5D-01, 6.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.566779 2 C s 130 -13.366598 5 C s
159 -12.276766 6 C s 75 -10.402643 3 C pz
104 -10.140645 4 C pz 133 -9.033556 5 C pz
333 6.454400 13 H s 73 6.258776 3 C px
102 5.799890 4 C px 306 -5.826672 11 C py
Vector 78 Occ=0.000000D+00 E= 1.930273D-01
MO Center= -2.9D-02, -1.8D-01, 9.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.967624 3 C s 130 -24.878514 5 C s
43 -19.193862 2 C s 101 -13.804890 4 C s
159 12.059194 6 C s 74 10.877196 3 C py
104 -8.022816 4 C pz 46 6.931080 2 C pz
393 4.797800 19 H s 162 4.283767 6 C pz
Vector 79 Occ=0.000000D+00 E= 1.935916D-01
MO Center= 3.3D-01, -3.4D-01, -7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.715173 3 C s 43 -7.983007 2 C s
73 -4.836932 3 C px 159 4.629238 6 C s
131 -4.180806 5 C px 102 4.082556 4 C px
101 -3.724195 4 C s 130 -3.625508 5 C s
305 3.522359 11 C px 160 3.427151 6 C px
Vector 80 Occ=0.000000D+00 E= 1.984877D-01
MO Center= 5.4D-02, 5.1D-01, 9.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.632258 2 C s 72 -20.998284 3 C s
159 -14.057649 6 C s 75 -10.583738 3 C pz
101 9.897312 4 C s 161 -8.699881 6 C py
73 6.187441 3 C px 46 -5.857926 2 C pz
306 -5.221737 11 C py 133 -5.110737 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.048190D-01
MO Center= 6.4D-01, -9.5D-01, -1.3D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.619052 3 C s 130 -34.910346 5 C s
219 15.685638 8 C py 74 14.935007 3 C py
133 -13.721663 5 C pz 101 -13.425628 4 C s
104 -13.410275 4 C pz 162 10.798116 6 C pz
275 9.975783 10 C s 306 -8.757728 11 C py
Vector 82 Occ=0.000000D+00 E= 2.229723D-01
MO Center= -1.2D-02, -2.7D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.812685 2 C s 159 -16.890667 6 C s
72 -14.725878 3 C s 132 -10.509189 5 C py
219 -9.445592 8 C py 104 -9.377157 4 C pz
101 7.951642 4 C s 46 -7.532729 2 C pz
74 -6.153264 3 C py 102 6.182827 4 C px
Vector 83 Occ=0.000000D+00 E= 2.352902D-01
MO Center= 1.2D-01, -8.1D-02, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.306257 3 C s 130 -11.625886 5 C s
275 -8.721809 10 C s 219 -6.404144 8 C py
104 -5.483774 4 C pz 43 -4.797006 2 C s
213 4.352048 8 C s 159 4.274558 6 C s
75 -4.022036 3 C pz 304 3.976790 11 C s
Vector 84 Occ=0.000000D+00 E= 2.418413D-01
MO Center= 5.2D-01, 2.1D-01, -8.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.463484 2 C s 75 -18.516047 3 C pz
130 -15.514279 5 C s 159 -15.236623 6 C s
133 -12.754383 5 C pz 73 10.577085 3 C px
101 10.106497 4 C s 275 -9.666780 10 C s
104 -7.822307 4 C pz 132 -6.870945 5 C py
Vector 85 Occ=0.000000D+00 E= 2.452639D-01
MO Center= -8.9D-02, 5.1D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 62.904427 5 C s 72 -55.288238 3 C s
104 32.452009 4 C pz 102 -21.168380 4 C px
75 20.900026 3 C pz 43 -19.155148 2 C s
132 16.884391 5 C py 133 14.180590 5 C pz
73 -13.500787 3 C px 74 -11.931779 3 C py
Vector 86 Occ=0.000000D+00 E= 2.530492D-01
MO Center= 3.8D-01, 5.0D-02, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.536221 8 C py 72 -8.282635 3 C s
306 -7.502510 11 C py 130 7.118171 5 C s
132 6.665156 5 C py 73 -6.237773 3 C px
103 -6.214573 4 C py 160 4.931854 6 C px
161 -4.920395 6 C py 246 4.343413 9 O s
Vector 87 Occ=0.000000D+00 E= 2.553774D-01
MO Center= 1.2D-01, 7.0D-02, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.231505 2 C s 219 7.796125 8 C py
162 -6.128905 6 C pz 72 -5.703347 3 C s
104 -5.526497 4 C pz 306 -5.215875 11 C py
46 -4.518411 2 C pz 73 4.480337 3 C px
103 -4.379801 4 C py 161 -4.329799 6 C py
Vector 88 Occ=0.000000D+00 E= 2.609397D-01
MO Center= -5.0D-02, 4.8D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.143969 3 C s 43 -16.212365 2 C s
159 14.609101 6 C s 275 14.425169 10 C s
219 13.913700 8 C py 101 -13.762015 4 C s
130 -12.097002 5 C s 74 11.558352 3 C py
306 -9.585978 11 C py 162 7.555120 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.689237D-01
MO Center= -3.5D-01, 7.0D-01, 8.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 81.210926 2 C s 72 -55.614466 3 C s
159 -50.564808 6 C s 101 34.581361 4 C s
75 -34.308830 3 C pz 132 -18.737727 5 C py
73 18.325598 3 C px 74 -14.456191 3 C py
161 -14.225212 6 C py 46 -12.780445 2 C pz
Vector 90 Occ=0.000000D+00 E= 2.739405D-01
MO Center= 5.8D-01, -2.6D-02, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.109328 2 C s 159 -22.849655 6 C s
75 -21.020729 3 C pz 130 -15.672524 5 C s
133 -15.515121 5 C pz 73 11.907933 3 C px
101 10.895565 4 C s 104 -9.600439 4 C pz
131 8.624050 5 C px 72 -7.150909 3 C s
Vector 91 Occ=0.000000D+00 E= 2.825916D-01
MO Center= -6.7D-01, 1.8D+00, 1.6D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.562827 3 C s 130 -5.906867 5 C s
218 3.766473 8 C px 305 -3.698344 11 C px
160 -3.154570 6 C px 104 -2.916109 4 C pz
75 -2.745348 3 C pz 73 2.365346 3 C px
219 -2.134577 8 C py 102 1.837834 4 C px
Vector 92 Occ=0.000000D+00 E= 2.894299D-01
MO Center= -6.9D-01, 2.0D+00, 1.6D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.795464 2 C s 72 -7.342855 3 C s
45 -6.317654 2 C py 159 -6.140052 6 C s
101 5.945825 4 C s 39 5.753355 2 C s
103 4.802110 4 C py 75 -4.676193 3 C pz
275 4.467755 10 C s 132 -3.994712 5 C py
Vector 93 Occ=0.000000D+00 E= 2.908028D-01
MO Center= 1.5D-01, -8.2D-01, -3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -40.004761 5 C s 72 39.606383 3 C s
75 -23.599499 3 C pz 104 -21.519290 4 C pz
219 -18.402639 8 C py 43 18.218359 2 C s
133 -16.706924 5 C pz 275 -16.570402 10 C s
220 -14.822195 8 C pz 73 14.348734 3 C px
Vector 94 Occ=0.000000D+00 E= 2.991663D-01
MO Center= 4.1D-02, -8.3D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 32.078938 5 C s 75 20.894991 3 C pz
43 -20.089429 2 C s 72 -20.158561 3 C s
104 17.604734 4 C pz 159 14.312270 6 C s
275 -14.065884 10 C s 73 -12.440337 3 C px
307 -11.383062 11 C pz 102 -10.717932 4 C px
Vector 95 Occ=0.000000D+00 E= 3.042403D-01
MO Center= 6.4D-02, 1.4D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.654525 5 C s 43 -22.371646 2 C s
132 17.584586 5 C py 104 17.460698 4 C pz
75 13.634659 3 C pz 159 12.683931 6 C s
102 -11.482582 4 C px 72 -10.144545 3 C s
275 8.759871 10 C s 73 -8.203573 3 C px
Vector 96 Occ=0.000000D+00 E= 3.158745D-01
MO Center= 3.1D-02, -1.8D+00, -5.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.044248 8 C px 160 -4.586015 6 C px
72 4.479111 3 C s 247 -2.899989 9 O px
220 2.313627 8 C pz 131 2.137368 5 C px
130 -2.117543 5 C s 373 -2.112923 17 H s
162 -1.899875 6 C pz 43 -1.746047 2 C s
Vector 97 Occ=0.000000D+00 E= 3.242966D-01
MO Center= 1.5D-01, 4.1D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.318448 2 C s 72 -20.825408 3 C s
159 -19.253061 6 C s 75 -12.966688 3 C pz
101 11.508633 4 C s 133 -9.548906 5 C pz
161 -9.393621 6 C py 103 -8.607031 4 C py
188 8.567833 7 O s 73 7.447596 3 C px
Vector 98 Occ=0.000000D+00 E= 3.305708D-01
MO Center= -2.4D-01, 1.3D-01, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 66.306980 3 C s 130 -47.980797 5 C s
104 -23.752961 4 C pz 74 20.142363 3 C py
101 -20.043650 4 C s 102 14.546229 4 C px
159 11.341907 6 C s 43 -10.578292 2 C s
161 9.886401 6 C py 275 -9.461690 10 C s
Vector 99 Occ=0.000000D+00 E= 3.396866D-01
MO Center= 3.5D-01, -1.0D-01, -5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.001883 2 C s 126 5.889274 5 C s
219 5.827921 8 C py 133 -5.602457 5 C pz
343 -4.937820 14 H s 161 -4.830652 6 C py
132 3.952033 5 C py 131 3.867923 5 C px
68 -3.257662 3 C s 246 -2.934353 9 O s
Vector 100 Occ=0.000000D+00 E= 3.437089D-01
MO Center= 1.8D-01, -7.5D-01, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.213087 5 C s 43 -11.440098 2 C s
72 -11.170048 3 C s 104 9.480057 4 C pz
103 -9.225142 4 C py 132 8.400023 5 C py
102 -6.804577 4 C px 219 6.813862 8 C py
306 -5.681618 11 C py 246 5.560585 9 O s
Vector 101 Occ=0.000000D+00 E= 3.590843D-01
MO Center= -1.7D-01, 2.5D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.756965 3 C s 43 -22.459849 2 C s
74 22.351127 3 C py 159 22.406280 6 C s
101 -18.459985 4 C s 306 -17.129605 11 C py
130 -14.818602 5 C s 219 13.986456 8 C py
132 10.062870 5 C py 103 -8.119456 4 C py
Vector 102 Occ=0.000000D+00 E= 3.599106D-01
MO Center= -3.9D-01, 5.1D-01, 8.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.561370 3 C s 43 -24.624787 2 C s
159 21.192943 6 C s 101 -14.832060 4 C s
130 -13.072327 5 C s 75 11.915025 3 C pz
74 10.901888 3 C py 103 10.336774 4 C py
246 9.669427 9 O s 46 9.285762 2 C pz
Vector 103 Occ=0.000000D+00 E= 3.641984D-01
MO Center= -2.9D-01, 4.0D-01, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.403753 3 C s 130 -16.823586 5 C s
104 -10.615033 4 C pz 75 -7.168537 3 C pz
307 6.870117 11 C pz 246 -6.081834 9 O s
102 5.865333 4 C px 393 -5.727080 19 H s
306 -5.377604 11 C py 73 4.878780 3 C px
Vector 104 Occ=0.000000D+00 E= 3.730644D-01
MO Center= 7.7D-02, 3.6D-02, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 49.136264 2 C s 159 -30.977122 6 C s
72 -22.593814 3 C s 75 -21.095070 3 C pz
101 16.495082 4 C s 130 -12.435698 5 C s
162 -12.448775 6 C pz 73 11.774247 3 C px
104 -11.669647 4 C pz 132 -10.439976 5 C py
Vector 105 Occ=0.000000D+00 E= 3.859227D-01
MO Center= -3.7D-01, 1.3D+00, 9.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.266143 3 C s 43 -14.745138 2 C s
159 13.990478 6 C s 74 13.797788 3 C py
130 -13.555769 5 C s 101 -11.782945 4 C s
162 8.710123 6 C pz 75 6.928286 3 C pz
306 -6.551444 11 C py 14 -5.936869 1 O s
Vector 106 Occ=0.000000D+00 E= 3.890198D-01
MO Center= 8.1D-02, -4.3D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.000344 3 C s 130 -19.875721 5 C s
188 7.966361 7 O s 104 -7.313527 4 C pz
103 7.065820 4 C py 74 6.460508 3 C py
162 6.060335 6 C pz 132 -5.843419 5 C py
275 -5.741912 10 C s 102 5.384479 4 C px
Vector 107 Occ=0.000000D+00 E= 4.087668D-01
MO Center= -5.0D-02, -6.1D-01, 6.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.982730 3 C s 219 14.090326 8 C py
130 -10.856651 5 C s 159 10.046683 6 C s
74 9.993506 3 C py 306 -9.844562 11 C py
101 -9.636336 4 C s 275 8.217151 10 C s
220 6.227924 8 C pz 246 5.218818 9 O s
Vector 108 Occ=0.000000D+00 E= 4.327399D-01
MO Center= 3.1D-01, -2.8D+00, -1.3D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -1.898667 8 C px 160 1.861692 6 C px
219 1.820783 8 C py 372 -1.810870 17 H s
276 1.736638 10 C px 382 1.740794 18 H s
306 -1.701503 11 C py 373 -1.304071 17 H s
383 1.139163 18 H s 162 1.119215 6 C pz
Vector 109 Occ=0.000000D+00 E= 4.390427D-01
MO Center= -1.8D-01, 8.1D-01, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.577236 2 C s 75 -17.457066 3 C pz
130 -16.481659 5 C s 159 -14.817473 6 C s
104 -10.169424 4 C pz 73 9.504919 3 C px
300 -8.492849 11 C s 133 -7.746738 5 C pz
307 7.144795 11 C pz 101 6.997071 4 C s
Vector 110 Occ=0.000000D+00 E= 4.468798D-01
MO Center= 1.4D-01, 1.6D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.130465 2 C s 159 -20.418370 6 C s
72 -15.085186 3 C s 75 -15.038622 3 C pz
101 11.191523 4 C s 188 11.013420 7 O s
73 8.297591 3 C px 300 7.473018 11 C s
97 -7.416392 4 C s 133 -6.590425 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.644131D-01
MO Center= -4.1D-02, 1.4D+00, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.988753 3 C s 130 -20.041011 5 C s
101 -8.866902 4 C s 104 -6.390619 4 C pz
219 6.165090 8 C py 74 5.869143 3 C py
43 -5.638316 2 C s 275 5.530852 10 C s
14 5.123615 1 O s 300 -4.548925 11 C s
Vector 112 Occ=0.000000D+00 E= 4.756992D-01
MO Center= 1.7D-01, 8.1D-01, -4.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.867696 5 C s 72 -2.097343 3 C s
43 -1.563077 2 C s 104 1.380753 4 C pz
73 -1.310153 3 C px 133 1.078014 5 C pz
75 0.980576 3 C pz 155 0.971845 6 C s
159 0.942709 6 C s 218 -0.884291 8 C px
Vector 113 Occ=0.000000D+00 E= 4.850182D-01
MO Center= 1.8D-01, -3.5D-01, -5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.833350 2 C s 159 -19.023249 6 C s
72 -13.883968 3 C s 75 -13.910664 3 C pz
101 9.181330 4 C s 130 -8.283671 5 C s
73 7.870586 3 C px 39 7.478109 2 C s
132 -6.073327 5 C py 133 -6.016669 5 C pz
Vector 114 Occ=0.000000D+00 E= 4.887731D-01
MO Center= -2.5D-01, 3.1D-01, 5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -7.611691 8 C py 43 7.336769 2 C s
75 -5.334083 3 C pz 130 -4.876805 5 C s
159 -4.835370 6 C s 101 4.647365 4 C s
126 3.917029 5 C s 14 3.791197 1 O s
220 -3.778633 8 C pz 132 -3.599330 5 C py
Vector 115 Occ=0.000000D+00 E= 5.057375D-01
MO Center= -2.0D-01, -5.6D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.938226 2 C s 159 -5.581089 6 C s
72 -4.461364 3 C s 75 -4.353923 3 C pz
101 4.272084 4 C s 73 3.175812 3 C px
213 2.867652 8 C s 300 -2.393364 11 C s
132 -1.904655 5 C py 74 -1.847940 3 C py
center of mass
--------------
x = -0.01291518 y = 0.09806407 z = 0.04843403
moments of inertia (a.u.)
------------------
3052.515262621162 312.239557981188 645.798631250810
312.239557981188 1649.571476336895 -931.188554003772
645.798631250810 -931.188554003772 2102.757657916197
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.703125 0.020110 0.020110 0.662905
1 0 1 0 -0.925219 -1.722156 -1.722156 2.519092
1 0 0 1 -1.456059 -0.472933 -0.472933 -0.510193
2 2 0 0 -47.411506 -120.308548 -120.308548 193.205590
2 1 1 0 4.078394 81.404065 81.404065 -158.729736
2 1 0 1 -1.983183 173.824687 173.824687 -349.632558
2 0 2 0 -50.834714 -507.467663 -507.467663 964.100611
2 0 1 1 -6.851879 -249.087129 -249.087129 491.322380
2 0 0 2 -47.012887 -375.692947 -375.692947 704.373007
Line search:
step= 1.00 grad=-8.3D-03 hess= 5.4D-03 energy= -535.489311 mode=downhill
new step= 0.76 predicted energy= -535.489625
--------
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 -1.17865723 2.74705841 2.59051416
2 C 6.0000 -1.16025792 1.56901084 2.30681470
3 C 6.0000 -0.51509628 1.01385712 1.10084897
4 C 6.0000 0.13364627 1.84759863 0.19276229
5 C 6.0000 0.73157993 1.29166410 -0.92497305
6 C 6.0000 0.69567075 -0.08881602 -1.16543590
7 O 8.0000 1.30864178 -0.59226616 -2.28404374
8 C 6.0000 0.03901934 -0.93796479 -0.25943174
9 O 8.0000 -0.11356387 -2.30118049 -0.31092243
10 C 6.0000 0.35634090 -3.10157089 -1.39527573
11 C 6.0000 -0.55414479 -0.35901233 0.86636552
12 H 1.0000 -1.64678901 0.83084187 2.96844550
13 H 1.0000 0.16848361 2.91473875 0.36507180
14 H 1.0000 1.23847322 1.94263496 -1.62675723
15 H 1.0000 1.68182102 0.13586498 -2.78653946
16 H 1.0000 0.03903673 -4.12022771 -1.17113106
17 H 1.0000 1.44350362 -3.09039579 -1.46100572
18 H 1.0000 -0.09673530 -2.80630533 -2.34054656
19 H 1.0000 -1.05646928 -1.01609053 1.56448053
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 579.6968234525
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.4974500977 1.9436876983 -0.3657522296
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.81167E-07
Largest S eigenvalue : 7.28733E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
5.81D-07 1.27D-06 3.46D-06 5.23D-06 7.29D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 159.8
Time prior to 1st pass: 159.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4888474629 -1.12D+03 2.87D-04 4.56D-03 164.7
d= 0,ls=0.0,diis 2 -535.4895493548 -7.02D-04 3.88D-05 1.37D-04 169.7
d= 0,ls=0.0,diis 3 -535.4895299356 1.94D-05 2.63D-05 3.18D-04 174.6
d= 0,ls=0.0,diis 4 -535.4895648510 -3.49D-05 1.01D-05 1.06D-05 179.6
d= 0,ls=0.0,diis 5 -535.4895660668 -1.22D-06 1.93D-06 1.44D-06 184.5
d= 0,ls=0.0,diis 6 -535.4895662120 -1.45D-07 7.80D-07 1.39D-07 189.4
Total DFT energy = -535.489566211968
One electron energy = -1877.758965750983
Coulomb energy = 834.797966173791
Exchange-Corr. energy = -72.225390087234
Nuclear repulsion energy = 579.696823452457
Numeric. integr. density = 79.999992936308
Total iterative time = 29.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019190D+01
MO Center= 9.5D-02, 1.8D+00, 2.5D-01, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.546986 4 C s 89 0.438103 4 C s
Vector 12 Occ=2.000000D+00 E=-1.094601D+00
MO Center= 1.1D+00, -6.1D-01, -1.9D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.468170 7 O s 184 0.321001 7 O s
238 0.179756 9 O s 176 -0.158952 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070519D+00
MO Center= 1.6D-01, -1.9D+00, -6.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.472455 9 O s 242 0.326677 9 O s
180 -0.195566 7 O s 184 -0.161642 7 O s
213 0.160866 8 C s 234 -0.159498 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046857D+00
MO Center= -1.2D+00, 2.4D+00, 2.5D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.482972 1 O s 10 0.315201 1 O s
35 0.214672 2 C s 2 -0.164798 1 O s
Vector 15 Occ=2.000000D+00 E=-8.771561D-01
MO Center= 3.7D-02, 4.3D-01, 4.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.222191 3 C s 296 0.217558 11 C s
93 0.207526 4 C s 122 0.196439 5 C s
209 0.176768 8 C s 151 0.172454 6 C s
Vector 16 Occ=2.000000D+00 E=-7.812477D-01
MO Center= 8.6D-02, -4.0D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.273812 8 C s 93 -0.237188 4 C s
267 -0.197263 10 C s 122 -0.153897 5 C s
Vector 17 Occ=2.000000D+00 E=-7.770182D-01
MO Center= 3.2D-02, 5.8D-01, 9.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.249890 3 C s 122 -0.246837 5 C s
151 -0.238578 6 C s 296 0.208029 11 C s
Vector 18 Occ=2.000000D+00 E=-7.114095D-01
MO Center= 3.1D-01, -1.5D+00, -9.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.329502 10 C s 93 -0.171659 4 C s
151 0.159093 6 C s
Vector 19 Occ=2.000000D+00 E=-6.648082D-01
MO Center= -3.5D-03, -6.8D-02, -3.0D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.222948 11 C s 35 -0.202134 2 C s
151 -0.172944 6 C s
Vector 20 Occ=2.000000D+00 E=-6.431961D-01
MO Center= 4.2D-02, 7.6D-01, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.227837 4 C s 35 -0.191680 2 C s
122 -0.188485 5 C s
Vector 21 Occ=2.000000D+00 E=-5.811611D-01
MO Center= -1.6D-01, -2.9D-01, 1.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223230 2 C s 209 0.173457 8 C s
Vector 22 Occ=2.000000D+00 E=-5.741435D-01
MO Center= 6.0D-01, -6.2D-02, -1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.199852 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343945D-01
MO Center= -9.1D-02, 7.8D-02, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.127017 9 O py 38 0.121865 2 C pz
Vector 24 Occ=2.000000D+00 E=-5.065648D-01
MO Center= -7.4D-02, -5.0D-01, -1.9D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.157292 9 O py
Vector 25 Occ=2.000000D+00 E=-4.928241D-01
MO Center= -9.5D-02, 6.7D-01, 3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.173878 3 C s 130 -0.154669 5 C s
95 -0.151248 4 C py
Vector 26 Occ=2.000000D+00 E=-4.817741D-01
MO Center= 3.0D-01, -2.2D+00, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.187191 9 O px 268 0.186340 10 C px
243 0.159983 9 O px
Vector 27 Occ=2.000000D+00 E=-4.592283D-01
MO Center= -4.5D-02, 6.7D-01, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.136331 6 C s 182 0.128825 7 O py
299 0.127626 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.483536D-01
MO Center= -8.3D-02, 7.1D-01, 3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.140412 7 O py
Vector 29 Occ=2.000000D+00 E=-4.437733D-01
MO Center= -2.5D-01, -5.8D-01, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190490 1 O py 269 -0.186177 10 C py
10 0.170296 1 O s
Vector 30 Occ=2.000000D+00 E=-4.339761D-01
MO Center= 6.5D-01, -6.3D-01, -1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.207353 7 O px 185 0.180651 7 O px
152 0.156630 6 C px
Vector 31 Occ=2.000000D+00 E=-4.196775D-01
MO Center= -1.1D-01, -2.5D-02, 1.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.247298 3 C s 8 -0.188428 1 O py
182 0.167827 7 O py
Vector 32 Occ=2.000000D+00 E=-4.060622D-01
MO Center= -6.4D-01, 1.5D+00, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219956 1 O px 36 0.188310 2 C px
11 0.182455 1 O px
Vector 33 Occ=2.000000D+00 E=-3.938512D-01
MO Center= 2.1D-01, 4.0D-01, -2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 -0.172446 7 O py 96 0.159584 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.832986D-01
MO Center= 3.9D-02, 6.5D-01, 8.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.197097 4 C py 66 -0.164922 3 C py
298 0.161103 11 C py
Vector 35 Occ=2.000000D+00 E=-3.711878D-01
MO Center= 1.4D-01, -8.6D-01, -4.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.174817 7 O px 185 0.159032 7 O px
239 -0.154078 9 O px
Vector 36 Occ=2.000000D+00 E=-3.427505D-01
MO Center= 1.5D-01, -2.1D+00, -7.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.218991 9 O pz 245 0.202259 9 O pz
242 0.169104 9 O s 237 0.151405 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.330035D-01
MO Center= 2.5D-02, 1.5D-01, 1.5D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.186615 9 O px 243 0.173606 9 O px
94 -0.155441 4 C px
Vector 38 Occ=2.000000D+00 E=-2.642874D-01
MO Center= 6.9D-02, 5.0D-01, 1.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.192100 5 C px 297 -0.182326 11 C px
127 0.165615 5 C px 301 -0.156244 11 C px
Vector 39 Occ=2.000000D+00 E=-2.621073D-01
MO Center= -1.2D+00, 2.2D+00, 2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.322170 1 O pz 13 0.300451 1 O pz
5 0.223156 1 O pz 7 -0.197593 1 O px
11 -0.183061 1 O px 43 0.177719 2 C s
322 -0.164582 12 H s
Vector 40 Occ=2.000000D+00 E=-2.333870D-01
MO Center= 1.6D-01, -3.4D-01, -3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.195786 9 O px 243 0.191252 9 O px
210 -0.158038 8 C px
Vector 41 Occ=0.000000D+00 E=-6.658054D-02
MO Center= -5.5D-01, 1.2D+00, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.278232 2 C px 156 0.213910 6 C px
36 0.205070 2 C px 11 -0.203691 1 O px
102 -0.191007 4 C px 7 -0.188428 1 O px
73 0.177111 3 C px 42 0.165132 2 C pz
301 -0.160088 11 C px 152 0.158847 6 C px
Vector 42 Occ=0.000000D+00 E=-3.057667D-02
MO Center= 1.0D-01, 5.1D-01, -6.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.490695 5 C px 305 0.449273 11 C px
218 -0.339459 8 C px 102 -0.295349 4 C px
307 0.296687 11 C pz 127 0.284190 5 C px
220 -0.252947 8 C pz 214 -0.245962 8 C px
301 0.245593 11 C px 98 -0.239979 4 C px
Vector 43 Occ=0.000000D+00 E=-2.372948D-02
MO Center= 1.8D+00, 4.1D-01, -3.0D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.836216 10 C s 343 -1.751336 14 H s
43 1.508938 2 C s 133 -1.203853 5 C pz
75 -1.121714 3 C pz 353 -1.089515 15 H s
219 0.848974 8 C py 131 0.792715 5 C px
73 0.701903 3 C px 383 -0.584869 18 H s
Vector 44 Occ=0.000000D+00 E=-3.338159D-03
MO Center= 2.8D-01, -2.6D+00, -1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.436913 10 C s 43 2.348737 2 C s
393 -1.643636 19 H s 363 -1.426718 16 H s
383 -1.270865 18 H s 373 -1.231014 17 H s
343 1.223827 14 H s 130 -1.215377 5 C s
75 -1.197917 3 C pz 159 -1.135876 6 C s
Vector 45 Occ=0.000000D+00 E= 5.668117D-03
MO Center= -5.8D-01, 4.5D-01, 1.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -2.266075 14 H s 43 2.200044 2 C s
72 2.161296 3 C s 323 -2.110944 12 H s
393 -2.120149 19 H s 133 -1.860947 5 C pz
306 -1.576110 11 C py 75 -1.372003 3 C pz
219 1.364979 8 C py 162 1.292599 6 C pz
Vector 46 Occ=0.000000D+00 E= 1.615011D-02
MO Center= 3.3D-01, 2.0D-01, -6.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.028847 5 C s 275 2.843191 10 C s
333 -2.281931 13 H s 43 -2.142621 2 C s
72 -2.019494 3 C s 393 1.858799 19 H s
343 -1.848061 14 H s 104 1.536901 4 C pz
103 1.356274 4 C py 363 -1.294625 16 H s
Vector 47 Occ=0.000000D+00 E= 2.184489D-02
MO Center= 3.0D-01, -7.9D-01, -6.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 2.228097 17 H s 383 -2.228771 18 H s
73 -0.723427 3 C px 276 -0.659411 10 C px
44 0.491192 2 C px 305 0.486243 11 C px
75 -0.480087 3 C pz 278 -0.396388 10 C pz
131 0.340040 5 C px 46 0.305928 2 C pz
Vector 48 Occ=0.000000D+00 E= 2.688487D-02
MO Center= -2.1D-01, -1.4D+00, -3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.835640 3 C s 130 -4.863181 5 C s
43 -2.867371 2 C s 323 2.681308 12 H s
101 -2.204582 4 C s 162 2.149825 6 C pz
104 -2.034263 4 C pz 393 -1.388738 19 H s
102 1.359028 4 C px 353 1.317733 15 H s
Vector 49 Occ=0.000000D+00 E= 2.872114D-02
MO Center= -1.2D-01, -1.9D+00, -3.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 3.703254 16 H s 130 -3.135934 5 C s
275 2.737628 10 C s 103 2.660572 4 C py
333 -2.645756 13 H s 43 2.468863 2 C s
277 2.363271 10 C py 393 2.031154 19 H s
383 -1.940634 18 H s 373 -1.889885 17 H s
Vector 50 Occ=0.000000D+00 E= 3.805997D-02
MO Center= 2.4D-01, -9.8D-01, -6.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 2.432791 17 H s 383 -2.340988 18 H s
73 0.800186 3 C px 75 0.680101 3 C pz
44 -0.645939 2 C px 276 -0.624148 10 C px
102 -0.568077 4 C px 46 -0.332903 2 C pz
278 -0.286920 10 C pz 305 -0.259661 11 C px
Vector 51 Occ=0.000000D+00 E= 4.696437D-02
MO Center= -3.6D-01, 2.9D-01, 5.9D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.609000 3 C s 343 -3.821307 14 H s
333 3.312486 13 H s 363 3.287335 16 H s
393 -3.301611 19 H s 130 -2.453916 5 C s
103 -2.434368 4 C py 133 -1.954331 5 C pz
307 1.873033 11 C pz 373 -1.858535 17 H s
Vector 52 Occ=0.000000D+00 E= 5.781154D-02
MO Center= 2.4D-02, 7.3D-01, 1.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.880875 14 H s 132 -4.990616 5 C py
333 -4.963494 13 H s 393 -4.083139 19 H s
130 -3.767835 5 C s 75 -3.466714 3 C pz
103 3.460294 4 C py 323 3.401339 12 H s
219 -3.051231 8 C py 43 3.030242 2 C s
Vector 53 Occ=0.000000D+00 E= 6.022082D-02
MO Center= -5.0D-01, 4.4D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.812702 3 C px 373 1.576289 17 H s
305 -1.362779 11 C px 383 -1.359670 18 H s
102 -1.172576 4 C px 44 -1.011585 2 C px
75 0.988289 3 C pz 276 -0.936806 10 C px
104 -0.926241 4 C pz 131 0.830270 5 C px
Vector 54 Occ=0.000000D+00 E= 6.669506D-02
MO Center= 3.4D-02, -4.5D-01, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.195891 3 C s 130 -10.131086 5 C s
43 -7.953972 2 C s 101 -6.905852 4 C s
159 4.969504 6 C s 74 3.799732 3 C py
104 -3.117722 4 C pz 217 -3.127301 8 C s
219 2.947357 8 C py 306 -2.672885 11 C py
Vector 55 Occ=0.000000D+00 E= 6.975847D-02
MO Center= 3.2D-01, 1.8D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.256821 3 C s 130 -1.661288 5 C s
131 1.163286 5 C px 276 -1.148438 10 C px
305 -1.042969 11 C px 101 -0.939102 4 C s
43 -0.883732 2 C s 373 0.803555 17 H s
104 -0.678448 4 C pz 73 0.626757 3 C px
Vector 56 Occ=0.000000D+00 E= 8.380957D-02
MO Center= 1.8D+00, 6.9D-01, -2.9D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.875579 2 C s 75 -14.114658 3 C pz
159 -12.609567 6 C s 133 -10.424365 5 C pz
101 9.072051 4 C s 73 8.168175 3 C px
130 -7.372698 5 C s 131 5.909733 5 C px
343 -5.883037 14 H s 104 -5.273222 4 C pz
Vector 57 Occ=0.000000D+00 E= 8.685240D-02
MO Center= -3.0D-01, 1.2D+00, 7.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.546531 2 C s 159 -5.348910 6 C s
101 4.572195 4 C s 333 -4.010214 13 H s
72 -3.807812 3 C s 306 3.464278 11 C py
74 -2.958104 3 C py 103 2.894752 4 C py
132 -2.892122 5 C py 219 -2.904495 8 C py
Vector 58 Occ=0.000000D+00 E= 9.554027D-02
MO Center= -4.9D-02, -1.4D+00, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 3.632645 17 H s 383 -3.643275 18 H s
276 -2.779679 10 C px 278 -1.451415 10 C pz
160 1.136746 6 C px 133 -1.128900 5 C pz
131 -1.063581 5 C px 44 0.947075 2 C px
162 0.871436 6 C pz 382 -0.875694 18 H s
Vector 59 Occ=0.000000D+00 E= 1.051299D-01
MO Center= -7.3D-02, -2.0D-01, 4.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.385766 2 C s 130 -8.536896 5 C s
75 -8.140462 3 C pz 133 -7.388630 5 C pz
393 -7.141527 19 H s 159 -6.212593 6 C s
343 -5.975445 14 H s 306 -5.767272 11 C py
219 5.262601 8 C py 73 4.816262 3 C px
Vector 60 Occ=0.000000D+00 E= 1.071265D-01
MO Center= 7.5D-02, -3.9D-02, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.014192 2 C s 130 -4.288812 5 C s
133 -3.621914 5 C pz 73 3.295413 3 C px
75 -3.249563 3 C pz 393 -3.001917 19 H s
104 -2.913613 4 C pz 72 2.842057 3 C s
162 2.679461 6 C pz 159 -2.557446 6 C s
Vector 61 Occ=0.000000D+00 E= 1.105521D-01
MO Center= 4.4D-01, -4.7D-02, -7.8D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.391288 2 C s 72 -11.932145 3 C s
159 -11.977517 6 C s 75 -7.635557 3 C pz
101 6.325254 4 C s 132 -5.740109 5 C py
275 5.679719 10 C s 161 -4.513766 6 C py
393 -4.419465 19 H s 343 4.326366 14 H s
Vector 62 Occ=0.000000D+00 E= 1.131696D-01
MO Center= -2.0D-01, -1.6D+00, -8.2D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.773812 10 C s 159 6.412450 6 C s
72 6.220454 3 C s 219 5.962315 8 C py
43 -5.231446 2 C s 132 4.093767 5 C py
46 3.825063 2 C pz 323 -3.747278 12 H s
306 -3.647502 11 C py 373 -3.122922 17 H s
Vector 63 Occ=0.000000D+00 E= 1.163192D-01
MO Center= 3.3D-01, 2.3D-01, -5.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.185303 10 C s 219 9.231333 8 C py
307 -5.582471 11 C pz 220 5.136074 8 C pz
277 4.744004 10 C py 75 4.580119 3 C pz
132 4.239249 5 C py 101 -3.892414 4 C s
333 -3.832491 13 H s 393 3.544847 19 H s
Vector 64 Occ=0.000000D+00 E= 1.233839D-01
MO Center= -9.6D-02, -4.2D-01, -4.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.276264 3 C s 43 -23.429548 2 C s
159 15.319590 6 C s 130 -11.907920 5 C s
101 -10.286041 4 C s 219 -9.450586 8 C py
162 6.815177 6 C pz 161 6.431051 6 C py
46 5.380359 2 C pz 304 4.705672 11 C s
Vector 65 Occ=0.000000D+00 E= 1.285460D-01
MO Center= -5.9D-01, -1.5D+00, 6.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.910531 3 C s 130 -12.464536 5 C s
275 -6.111530 10 C s 323 -5.793850 12 H s
43 5.592957 2 C s 74 5.416713 3 C py
306 -5.016624 11 C py 104 -4.804781 4 C pz
75 -3.999886 3 C pz 133 -3.876432 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.301127D-01
MO Center= -1.5D-01, 8.6D-01, 4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.730758 3 C s 383 2.132185 18 H s
373 -2.041152 17 H s 130 -2.025147 5 C s
131 2.027771 5 C px 104 -1.919798 4 C pz
276 1.784093 10 C px 75 -1.247887 3 C pz
102 -1.242439 4 C px 218 -1.247797 8 C px
Vector 67 Occ=0.000000D+00 E= 1.390155D-01
MO Center= -1.3D-01, -1.7D+00, -3.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.482362 3 C s 363 -7.177496 16 H s
159 5.743614 6 C s 74 5.498393 3 C py
277 -4.738063 10 C py 43 -4.708964 2 C s
306 -3.286695 11 C py 101 -3.252123 4 C s
373 3.107134 17 H s 383 3.035717 18 H s
Vector 68 Occ=0.000000D+00 E= 1.422898D-01
MO Center= -1.3D-01, -1.4D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 3.417373 11 C px 218 -3.036415 8 C px
373 2.760917 17 H s 383 -2.578721 18 H s
307 2.256354 11 C pz 220 -2.041596 8 C pz
73 -1.838781 3 C px 75 -1.741381 3 C pz
276 -1.333484 10 C px 43 1.282365 2 C s
Vector 69 Occ=0.000000D+00 E= 1.452779D-01
MO Center= -6.3D-01, -1.8D-01, 9.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.573323 2 C s 159 -11.548204 6 C s
75 -10.508414 3 C pz 130 -9.191667 5 C s
104 -8.409008 4 C pz 46 -7.914327 2 C pz
101 7.871631 4 C s 132 -7.746667 5 C py
323 7.039236 12 H s 73 6.128681 3 C px
Vector 70 Occ=0.000000D+00 E= 1.487370D-01
MO Center= 7.1D-02, 7.5D-01, -4.4D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.300960 2 C s 72 -8.717267 3 C s
103 7.894182 4 C py 159 -7.563092 6 C s
101 7.338084 4 C s 333 -7.136658 13 H s
132 -5.364555 5 C py 75 -4.906362 3 C pz
162 4.419528 6 C pz 323 -3.768511 12 H s
Vector 71 Occ=0.000000D+00 E= 1.549767D-01
MO Center= 5.6D-01, 1.4D+00, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.974203 4 C py 132 -9.324773 5 C py
343 9.183273 14 H s 43 8.802767 2 C s
130 -8.478208 5 C s 333 -8.185387 13 H s
162 -4.919621 6 C pz 275 -4.706448 10 C s
306 4.516271 11 C py 102 4.418851 4 C px
Vector 72 Occ=0.000000D+00 E= 1.596748D-01
MO Center= 2.2D-01, 1.1D-01, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.308566 6 C px 162 3.586067 6 C pz
373 -3.553974 17 H s 73 -3.426874 3 C px
102 3.252676 4 C px 75 -3.207482 3 C pz
131 -3.187282 5 C px 133 -3.168168 5 C pz
383 3.130263 18 H s 218 -2.982373 8 C px
Vector 73 Occ=0.000000D+00 E= 1.620327D-01
MO Center= -6.7D-01, -7.2D-01, 9.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.274835 3 C s 130 -16.595110 5 C s
43 -10.193609 2 C s 393 -9.866220 19 H s
101 -9.309416 4 C s 159 7.388700 6 C s
74 7.229138 3 C py 306 -7.070691 11 C py
104 -6.679817 4 C pz 323 6.424458 12 H s
Vector 74 Occ=0.000000D+00 E= 1.670586D-01
MO Center= 8.1D-02, -6.3D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.068367 3 C s 73 4.942396 3 C px
130 -4.697696 5 C s 104 -3.474946 4 C pz
305 -2.633012 11 C px 101 -2.385476 4 C s
75 2.340147 3 C pz 43 -1.815202 2 C s
159 1.719043 6 C s 382 1.549152 18 H s
Vector 75 Occ=0.000000D+00 E= 1.708979D-01
MO Center= 3.5D-01, -2.5D-01, -6.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.719123 3 C s 130 -29.647245 5 C s
104 -16.233090 4 C pz 102 10.597448 4 C px
75 -9.916837 3 C pz 133 -6.551755 5 C pz
220 -6.143701 8 C pz 73 5.976022 3 C px
307 5.951430 11 C pz 132 -5.819451 5 C py
Vector 76 Occ=0.000000D+00 E= 1.787149D-01
MO Center= 5.6D-02, -9.2D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.410047 8 C px 160 -4.649981 6 C px
373 4.061960 17 H s 383 -3.918325 18 H s
305 -3.550194 11 C px 131 3.063553 5 C px
220 3.051553 8 C pz 276 -2.911213 10 C px
162 -2.341649 6 C pz 104 -2.077241 4 C pz
Vector 77 Occ=0.000000D+00 E= 1.842593D-01
MO Center= -3.4D-01, 5.5D-01, 6.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.233196 2 C s 130 -16.789293 5 C s
104 -11.654499 4 C pz 159 -11.366564 6 C s
75 -10.880659 3 C pz 133 -9.577312 5 C pz
73 6.690348 3 C px 102 6.697665 4 C px
333 6.524360 13 H s 72 6.112925 3 C s
Vector 78 Occ=0.000000D+00 E= 1.930475D-01
MO Center= -2.2D-02, -1.8D-01, 7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.247831 3 C s 130 -20.557263 5 C s
43 -19.188883 2 C s 101 -13.196432 4 C s
159 12.143051 6 C s 74 9.305775 3 C py
46 6.710216 2 C pz 217 -5.699429 8 C s
104 -5.212736 4 C pz 393 4.226185 19 H s
Vector 79 Occ=0.000000D+00 E= 1.942146D-01
MO Center= 3.6D-01, -3.6D-01, -7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.668013 3 C s 43 -8.521028 2 C s
159 5.052947 6 C s 73 -4.781962 3 C px
131 -4.191960 5 C px 101 -4.134818 4 C s
102 3.857910 4 C px 130 -3.701959 5 C s
305 3.491134 11 C px 160 3.456597 6 C px
Vector 80 Occ=0.000000D+00 E= 1.988461D-01
MO Center= 2.0D-02, 5.1D-01, 6.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.311366 3 C s 43 -24.173311 2 C s
159 16.055733 6 C s 101 -12.327715 4 C s
75 10.266087 3 C pz 161 9.466256 6 C py
130 -6.843924 5 C s 46 6.802572 2 C pz
217 -5.884225 8 C s 73 -5.836743 3 C px
Vector 81 Occ=0.000000D+00 E= 2.049427D-01
MO Center= 6.1D-01, -9.8D-01, -1.3D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.642207 3 C s 130 -33.194405 5 C s
219 16.269766 8 C py 74 14.091180 3 C py
101 -13.664124 4 C s 133 -13.386969 5 C pz
104 -12.152623 4 C pz 162 10.694398 6 C pz
275 10.510897 10 C s 306 -9.949202 11 C py
Vector 82 Occ=0.000000D+00 E= 2.238179D-01
MO Center= -1.1D-02, -3.4D-01, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.279034 2 C s 159 -15.382736 6 C s
72 -14.295976 3 C s 132 -9.770559 5 C py
104 -9.053156 4 C pz 219 -8.383844 8 C py
46 -6.829864 2 C pz 101 6.698223 4 C s
102 5.909728 4 C px 306 4.969552 11 C py
Vector 83 Occ=0.000000D+00 E= 2.351318D-01
MO Center= 1.2D-01, -6.6D-02, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.677619 3 C s 130 -12.028585 5 C s
275 -9.571104 10 C s 219 -6.730155 8 C py
104 -5.581064 4 C pz 75 -5.047823 3 C pz
213 4.292655 8 C s 304 3.965669 11 C s
73 3.737371 3 C px 159 3.634545 6 C s
Vector 84 Occ=0.000000D+00 E= 2.422348D-01
MO Center= 4.7D-01, -3.3D-02, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.678022 2 C s 75 -16.218013 3 C pz
159 -15.126175 6 C s 133 -11.410960 5 C pz
130 -10.859670 5 C s 101 10.564476 4 C s
275 -9.310055 10 C s 73 9.147191 3 C px
104 -6.183781 4 C pz 217 6.152419 8 C s
Vector 85 Occ=0.000000D+00 E= 2.454779D-01
MO Center= -9.8D-02, 6.2D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 63.310337 5 C s 72 -55.913364 3 C s
104 32.913326 4 C pz 75 22.636109 3 C pz
43 -21.724729 2 C s 102 -21.474619 4 C px
132 17.521542 5 C py 133 15.006020 5 C pz
73 -14.259111 3 C px 103 -11.509625 4 C py
Vector 86 Occ=0.000000D+00 E= 2.529628D-01
MO Center= 4.1D-01, -2.5D-02, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 9.063643 8 C py 130 8.714602 5 C s
73 -7.720860 3 C px 72 -7.610823 3 C s
132 6.465338 5 C py 306 -5.883130 11 C py
160 5.433061 6 C px 103 -5.132147 4 C py
131 -4.770406 5 C px 159 4.752466 6 C s
Vector 87 Occ=0.000000D+00 E= 2.554645D-01
MO Center= 1.0D-01, 1.7D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -10.066041 8 C py 72 9.199507 3 C s
43 -6.857878 2 C s 306 6.610659 11 C py
162 6.486757 6 C pz 103 6.388865 4 C py
161 5.504054 6 C py 220 -4.931511 8 C pz
46 4.494472 2 C pz 133 -3.884770 5 C pz
Vector 88 Occ=0.000000D+00 E= 2.606689D-01
MO Center= -1.3D-02, 4.7D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.206723 3 C s 275 15.569685 10 C s
43 -15.196629 2 C s 219 14.672371 8 C py
101 -14.595133 4 C s 159 14.478032 6 C s
130 -13.507157 5 C s 74 11.158510 3 C py
306 -10.790404 11 C py 162 7.405441 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.693408D-01
MO Center= -3.2D-01, 7.0D-01, 7.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 82.236113 2 C s 72 -56.397864 3 C s
159 -51.933705 6 C s 75 -35.401828 3 C pz
101 35.097029 4 C s 132 -20.109692 5 C py
73 19.247920 3 C px 161 -15.093372 6 C py
46 -13.062772 2 C pz 217 12.969492 8 C s
Vector 90 Occ=0.000000D+00 E= 2.732649D-01
MO Center= 5.4D-01, -7.1D-02, -9.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.146191 2 C s 159 -19.841934 6 C s
75 -18.414453 3 C pz 133 -14.532357 5 C pz
130 -14.033540 5 C s 73 10.503259 3 C px
101 9.279093 4 C s 104 -8.714318 4 C pz
131 8.230741 5 C px 72 -6.206505 3 C s
Vector 91 Occ=0.000000D+00 E= 2.829974D-01
MO Center= -6.4D-01, 1.8D+00, 1.6D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.132938 3 C s 130 -6.777482 5 C s
218 3.909047 8 C px 305 -3.830879 11 C px
75 -3.625098 3 C pz 104 -3.408425 4 C pz
160 -3.203836 6 C px 73 2.844886 3 C px
219 -2.640461 8 C py 43 2.392192 2 C s
Vector 92 Occ=0.000000D+00 E= 2.889785D-01
MO Center= -8.2D-01, 1.7D+00, 1.8D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.851833 2 C s 130 -10.230410 5 C s
75 -10.049746 3 C pz 159 -8.712958 6 C s
101 7.400362 4 C s 132 -7.172156 5 C py
45 -6.313363 2 C py 73 6.117923 3 C px
39 5.917357 2 C s 103 4.671495 4 C py
Vector 93 Occ=0.000000D+00 E= 2.903225D-01
MO Center= 3.0D-01, -5.3D-01, -4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 38.457403 3 C s 130 -35.818140 5 C s
75 -21.153208 3 C pz 104 -19.770513 4 C pz
219 -19.192420 8 C py 275 -17.882536 10 C s
133 -15.958652 5 C pz 220 -14.977035 8 C pz
43 14.379482 2 C s 73 12.695420 3 C px
Vector 94 Occ=0.000000D+00 E= 2.991952D-01
MO Center= 4.2D-02, -7.2D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.368821 5 C s 72 -21.624197 3 C s
75 21.656748 3 C pz 43 -20.747327 2 C s
104 18.306312 4 C pz 159 14.616984 6 C s
275 -13.695552 10 C s 73 -12.880074 3 C px
307 -11.457231 11 C pz 102 -11.140220 4 C px
Vector 95 Occ=0.000000D+00 E= 3.047314D-01
MO Center= 6.3D-02, 1.0D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.029012 5 C s 43 -20.659567 2 C s
104 17.097637 4 C pz 132 17.171133 5 C py
75 12.889271 3 C pz 159 11.773354 6 C s
102 -11.254399 4 C px 72 -10.786939 3 C s
275 9.066523 10 C s 103 -7.907147 4 C py
Vector 96 Occ=0.000000D+00 E= 3.154753D-01
MO Center= 2.8D-02, -1.8D+00, -5.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 5.070242 8 C px 160 -4.544583 6 C px
72 4.492517 3 C s 247 -2.920196 9 O px
220 2.176274 8 C pz 373 -2.157218 17 H s
131 2.123113 5 C px 130 -2.004455 5 C s
162 -1.847070 6 C pz 276 1.771863 10 C px
Vector 97 Occ=0.000000D+00 E= 3.249754D-01
MO Center= 1.2D-01, 4.9D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.688488 2 C s 159 -18.389487 6 C s
72 -15.439693 3 C s 75 -13.525988 3 C pz
133 -10.853009 5 C pz 101 10.216865 4 C s
161 -9.262028 6 C py 103 -8.762746 4 C py
188 8.444057 7 O s 73 8.117703 3 C px
Vector 98 Occ=0.000000D+00 E= 3.295717D-01
MO Center= -2.5D-01, 1.6D-01, 4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 71.701329 3 C s 130 -50.027626 5 C s
104 -24.645666 4 C pz 101 -21.044265 4 C s
74 18.721052 3 C py 102 15.351690 4 C px
159 12.344709 6 C s 161 11.416966 6 C py
43 -10.796450 2 C s 275 -9.282105 10 C s
Vector 99 Occ=0.000000D+00 E= 3.394174D-01
MO Center= 1.9D-01, 3.6D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.254513 2 C s 103 5.794247 4 C py
126 5.489810 5 C s 133 -5.392481 5 C pz
246 -4.663367 9 O s 333 -4.386758 13 H s
343 -4.133067 14 H s 219 3.981737 8 C py
307 -3.807240 11 C pz 161 -3.554649 6 C py
Vector 100 Occ=0.000000D+00 E= 3.458430D-01
MO Center= 2.6D-01, -1.2D+00, -6.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.930458 5 C s 43 11.708631 2 C s
132 -9.399158 5 C py 219 -8.375317 8 C py
104 -8.133052 4 C pz 103 7.684933 4 C py
159 -6.724974 6 C s 72 6.303008 3 C s
306 6.214778 11 C py 102 5.806256 4 C px
Vector 101 Occ=0.000000D+00 E= 3.588234D-01
MO Center= -2.2D-01, 3.5D-01, 5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.403036 3 C s 43 -32.722086 2 C s
159 30.889062 6 C s 101 -24.032260 4 C s
74 22.590081 3 C py 130 -18.584468 5 C s
306 -15.501552 11 C py 219 15.331570 8 C py
75 13.044637 3 C pz 217 -11.248791 8 C s
Vector 102 Occ=0.000000D+00 E= 3.596052D-01
MO Center= -3.8D-01, 2.4D-01, 7.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.672009 4 C py 306 9.499329 11 C py
333 -8.612129 13 H s 246 7.877771 9 O s
393 7.905947 19 H s 343 7.350814 14 H s
132 -6.983986 5 C py 43 -6.510783 2 C s
133 6.158621 5 C pz 161 5.878831 6 C py
Vector 103 Occ=0.000000D+00 E= 3.642873D-01
MO Center= -1.5D-01, 2.9D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.842842 3 C s 130 -12.526041 5 C s
104 -8.178381 4 C pz 307 7.166493 11 C pz
246 -6.497189 9 O s 393 -5.927903 19 H s
220 -5.535984 8 C pz 75 -5.388857 3 C pz
305 -4.996770 11 C px 306 -4.893919 11 C py
Vector 104 Occ=0.000000D+00 E= 3.724339D-01
MO Center= 3.9D-02, -5.0D-02, -5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.306263 2 C s 159 -30.058016 6 C s
75 -21.416911 3 C pz 72 -19.035890 3 C s
130 -15.821106 5 C s 101 15.544644 4 C s
104 -13.749782 4 C pz 73 12.263448 3 C px
162 -11.807060 6 C pz 132 -10.595289 5 C py
Vector 105 Occ=0.000000D+00 E= 3.856056D-01
MO Center= -4.1D-01, 1.4D+00, 1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.875793 3 C s 43 -16.817344 2 C s
159 15.392153 6 C s 74 12.753406 3 C py
101 -12.465635 4 C s 130 -10.020609 5 C s
75 8.459035 3 C pz 162 8.204372 6 C pz
306 -7.310391 11 C py 219 6.405495 8 C py
Vector 106 Occ=0.000000D+00 E= 3.899634D-01
MO Center= 7.4D-02, -4.4D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.910718 3 C s 130 -21.794873 5 C s
74 8.282753 3 C py 103 7.750907 4 C py
188 7.776015 7 O s 104 -7.503776 4 C pz
162 7.000391 6 C pz 101 -6.018885 4 C s
161 5.866036 6 C py 102 5.587174 4 C px
Vector 107 Occ=0.000000D+00 E= 4.097053D-01
MO Center= 1.9D-02, -6.4D-01, -5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.881446 3 C s 219 13.811469 8 C py
159 10.907275 6 C s 130 -10.671744 5 C s
101 -10.299389 4 C s 306 -10.020791 11 C py
74 9.577773 3 C py 275 8.133758 10 C s
43 -6.045171 2 C s 246 5.840346 9 O s
Vector 108 Occ=0.000000D+00 E= 4.339818D-01
MO Center= 3.2D-01, -2.8D+00, -1.3D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -2.000650 8 C px 160 1.930938 6 C px
372 -1.793400 17 H s 219 1.776441 8 C py
276 1.769959 10 C px 382 1.748093 18 H s
306 -1.736885 11 C py 373 -1.347089 17 H s
162 1.196012 6 C pz 383 1.176305 18 H s
Vector 109 Occ=0.000000D+00 E= 4.382706D-01
MO Center= -1.9D-01, 7.9D-01, 5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -16.614576 5 C s 43 16.140757 2 C s
75 -16.088911 3 C pz 159 -13.074521 6 C s
104 -10.318634 4 C pz 73 8.799346 3 C px
300 -8.511619 11 C s 133 -7.371621 5 C pz
307 6.984603 11 C pz 72 6.890086 3 C s
Vector 110 Occ=0.000000D+00 E= 4.458869D-01
MO Center= 1.6D-01, 2.4D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.705651 2 C s 159 -20.930790 6 C s
75 -15.910806 3 C pz 72 -14.368070 3 C s
101 11.224309 4 C s 188 10.982554 7 O s
73 8.879258 3 C px 97 -7.347826 4 C s
133 -7.221761 5 C pz 130 -6.929770 5 C s
Vector 111 Occ=0.000000D+00 E= 4.640331D-01
MO Center= -7.2D-02, 1.4D+00, 4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.509583 3 C s 130 -19.454694 5 C s
101 -9.024477 4 C s 219 6.300145 8 C py
104 -6.084782 4 C pz 275 5.836178 10 C s
43 -5.749578 2 C s 14 5.196145 1 O s
300 -5.218955 11 C s 74 5.090458 3 C py
Vector 112 Occ=0.000000D+00 E= 4.752975D-01
MO Center= 1.7D-01, 7.7D-01, -4.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.033757 5 C s 43 -2.383938 2 C s
72 -1.723569 3 C s 73 -1.497533 3 C px
159 1.490620 6 C s 104 1.476678 4 C pz
75 1.326401 3 C pz 133 1.231964 5 C pz
155 1.161714 6 C s 132 1.025059 5 C py
Vector 113 Occ=0.000000D+00 E= 4.839448D-01
MO Center= 1.9D-01, -4.4D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.629913 2 C s 159 -18.459140 6 C s
75 -13.541012 3 C pz 72 -13.026922 3 C s
130 -9.002247 5 C s 101 8.733919 4 C s
73 7.735923 3 C px 39 7.012951 2 C s
132 -6.060999 5 C py 133 -6.085491 5 C pz
Vector 114 Occ=0.000000D+00 E= 4.877272D-01
MO Center= -2.8D-01, 3.9D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 7.629421 8 C py 43 -6.287467 2 C s
101 -4.429516 4 C s 75 4.178622 3 C pz
159 4.001683 6 C s 14 -3.668144 1 O s
300 -3.681402 11 C s 220 3.651859 8 C pz
126 -3.619140 5 C s 130 3.378382 5 C s
Vector 115 Occ=0.000000D+00 E= 5.034237D-01
MO Center= -9.8D-02, -7.1D-01, -4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.771316 2 C s 159 -5.383468 6 C s
75 -4.178253 3 C pz 72 -4.137549 3 C s
101 4.018217 4 C s 73 3.080770 3 C px
213 2.822231 8 C s 300 -2.374385 11 C s
104 -1.967956 4 C pz 132 -1.810385 5 C py
center of mass
--------------
x = -0.01530039 y = 0.08980904 z = 0.05053184
moments of inertia (a.u.)
------------------
3041.806512045301 311.913610432873 641.319570991175
311.913610432873 1639.287180757341 -929.400294485231
641.319570991175 -929.400294485231 2096.823813773926
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.696654 0.099602 0.099602 0.497450
1 0 1 0 -0.918215 -1.430951 -1.430951 1.943688
1 0 0 1 -1.443256 -0.538752 -0.538752 -0.365752
2 2 0 0 -47.361075 -119.627011 -119.627011 191.892948
2 1 1 0 4.035201 81.411345 81.411345 -158.787490
2 1 0 1 -2.111030 172.714447 172.714447 -347.539924
2 0 2 0 -51.219178 -506.277212 -506.277212 961.335245
2 0 1 1 -6.871236 -248.676029 -248.676029 490.480823
2 0 0 2 -46.809339 -373.861446 -373.861446 700.913552
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.227339 5.191188 4.895362 0.000498 0.000004 -0.000845
2 C -2.192570 2.965001 4.359248 -0.001708 -0.002319 0.002436
3 C -0.973391 1.915912 2.080303 0.002308 0.002881 -0.003490
4 C 0.252555 3.491455 0.364268 -0.003981 -0.000980 0.006270
5 C 1.382486 2.440891 -1.747946 0.004468 -0.001033 -0.007380
6 C 1.314627 -0.167838 -2.202354 -0.002837 -0.003701 0.003585
7 O 2.472974 -1.119221 -4.316217 0.002395 0.005325 -0.002514
8 C 0.073736 -1.772496 -0.490255 0.004349 0.006035 -0.005227
9 O -0.214605 -4.348601 -0.587558 -0.001725 -0.004797 0.001004
10 C 0.673387 -5.861119 -2.636689 -0.000158 0.003541 0.001713
11 C -1.047182 -0.678435 1.637193 -0.001780 -0.002832 0.002611
12 H -3.111980 1.570063 5.609549 0.000536 0.002092 -0.000444
13 H 0.318388 5.508058 0.689886 0.000558 0.001251 -0.000705
14 H 2.340375 3.671048 -3.074125 -0.000821 0.001831 0.001762
15 H 3.178181 0.256748 -5.265796 -0.000744 -0.000917 0.000817
16 H 0.073769 -7.786101 -2.213117 0.000662 -0.002570 -0.002263
17 H 2.727826 -5.840001 -2.760900 0.000566 -0.002389 0.001866
18 H -0.182803 -5.303148 -4.422992 -0.002311 -0.001890 0.000117
19 H -1.996437 -1.920133 2.956440 -0.000277 0.000468 0.000686
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.27 |
----------------------------------------
| WALL | 0.01 | 15.34 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -535.48956621 -3.1D-03 0.00829 0.00168 0.07742 0.23778 242.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.21187 -0.00020
2 Stretch 2 3 1.47607 0.00115
3 Stretch 2 12 1.10425 -0.00190
4 Stretch 3 4 1.39306 -0.00276
5 Stretch 3 11 1.39330 0.00187
6 Stretch 4 5 1.38417 0.00377
7 Stretch 4 13 1.08152 0.00114
8 Stretch 5 6 1.40173 0.00143
9 Stretch 5 14 1.08315 -0.00043
10 Stretch 6 7 1.37131 0.00050
11 Stretch 6 8 1.40467 0.00219
12 Stretch 7 15 0.96018 -0.00141
13 Stretch 8 9 1.37269 0.00829
14 Stretch 8 11 1.39802 0.00335
15 Stretch 9 10 1.42733 0.00036
16 Stretch 10 16 1.09022 0.00174
17 Stretch 10 17 1.08921 0.00043
18 Stretch 10 18 1.08903 0.00035
19 Stretch 11 19 1.08233 0.00029
20 Bend 1 2 3 124.29863 -0.00119
21 Bend 1 2 12 120.19014 -0.00002
22 Bend 2 3 4 120.73259 -0.00120
23 Bend 2 3 11 119.72494 0.00015
24 Bend 3 2 12 115.51123 0.00121
25 Bend 3 4 5 119.15561 0.00085
26 Bend 3 4 13 120.11137 0.00014
27 Bend 3 11 8 122.11941 0.00009
28 Bend 3 11 19 120.17541 -0.00049
29 Bend 4 3 11 119.54248 0.00105
30 Bend 4 5 6 121.53445 -0.00022
31 Bend 4 5 14 118.94526 -0.00132
32 Bend 5 4 13 120.73288 -0.00098
33 Bend 5 6 7 119.34398 -0.00327
34 Bend 5 6 8 119.78093 -0.00049
35 Bend 6 5 14 119.52027 0.00154
36 Bend 6 7 15 108.79724 -0.00021
37 Bend 6 8 9 128.91113 0.00513
38 Bend 6 8 11 117.86589 -0.00128
39 Bend 7 6 8 120.87471 0.00376
40 Bend 8 9 10 123.28422 0.00430
41 Bend 8 11 19 117.70505 0.00040
42 Bend 9 8 11 113.22289 -0.00385
43 Bend 9 10 16 105.77982 0.00174
44 Bend 9 10 17 111.63521 -0.00003
45 Bend 9 10 18 111.74128 0.00009
46 Bend 16 10 17 108.20954 -0.00153
47 Bend 16 10 18 108.10131 -0.00160
48 Bend 17 10 18 111.10587 0.00121
49 Torsion 1 2 3 4 0.14519 0.00000
50 Torsion 1 2 3 11 -179.86129 -0.00000
51 Torsion 2 3 4 5 179.78295 -0.00002
52 Torsion 2 3 4 13 -0.08173 -0.00001
53 Torsion 2 3 11 8 179.94976 -0.00001
54 Torsion 2 3 11 19 0.08435 0.00001
55 Torsion 3 4 5 6 0.19204 0.00003
56 Torsion 3 4 5 14 -179.75798 0.00001
57 Torsion 3 11 8 6 0.33700 0.00003
58 Torsion 3 11 8 9 -179.76114 0.00009
59 Torsion 4 3 2 12 -179.84505 0.00001
60 Torsion 4 3 11 8 -0.05664 -0.00001
61 Torsion 4 3 11 19 -179.92205 0.00000
62 Torsion 4 5 6 7 -179.68690 -0.00003
63 Torsion 4 5 6 8 0.09464 -0.00001
64 Torsion 5 4 3 11 -0.21059 -0.00002
65 Torsion 5 6 7 15 -1.49643 -0.00006
66 Torsion 5 6 8 9 179.76465 -0.00006
67 Torsion 5 6 8 11 -0.35126 -0.00001
68 Torsion 6 5 4 13 -179.94415 0.00002
69 Torsion 6 8 9 10 -2.93127 0.00014
70 Torsion 6 8 11 19 -179.79442 0.00001
71 Torsion 7 6 5 14 0.26284 -0.00001
72 Torsion 7 6 8 9 -0.45722 -0.00006
73 Torsion 7 6 8 11 179.42687 -0.00000
74 Torsion 8 6 5 14 -179.95562 0.00001
75 Torsion 8 6 7 15 178.72448 -0.00007
76 Torsion 8 9 10 16 -176.93697 0.00008
77 Torsion 8 9 10 17 65.58369 0.00090
78 Torsion 8 9 10 18 -59.53155 -0.00075
79 Torsion 9 8 11 19 0.10744 0.00007
80 Torsion 10 9 8 11 177.18023 0.00008
81 Torsion 11 3 2 12 0.14847 0.00000
82 Torsion 11 3 4 13 179.92473 -0.00000
83 Torsion 13 4 5 14 0.10583 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.55896E-07
Largest S eigenvalue : 7.22233E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
5.56D-07 1.22D-06 3.48D-06 5.17D-06 7.22D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 207.3
Time prior to 1st pass: 207.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4876574792 -1.12D+03 6.48D-04 1.65D-02 212.2
d= 0,ls=0.0,diis 2 -535.4899155665 -2.26D-03 6.81D-05 2.89D-04 217.2
d= 0,ls=0.0,diis 3 -535.4898915691 2.40D-05 3.55D-05 5.82D-04 222.1
d= 0,ls=0.0,diis 4 -535.4899531918 -6.16D-05 7.36D-06 1.59D-05 227.1
d= 0,ls=0.0,diis 5 -535.4899540847 -8.93D-07 3.71D-06 5.50D-06 232.0
Total DFT energy = -535.489954084700
One electron energy = -1881.697090331382
Coulomb energy = 836.773793065777
Exchange-Corr. energy = -72.252760671916
Nuclear repulsion energy = 581.686103852822
Numeric. integr. density = 79.999972370621
Total iterative time = 24.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019184D+01
MO Center= 1.2D-01, 1.8D+00, 2.1D-01, r^2= 9.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.555193 4 C s 89 0.444661 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097381D+00
MO Center= 1.0D+00, -7.4D-01, -1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.456857 7 O s 184 0.312842 7 O s
238 0.203319 9 O s 176 -0.155215 7 O s
Vector 13 Occ=2.000000D+00 E=-1.072273D+00
MO Center= 2.1D-01, -1.8D+00, -7.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.461620 9 O s 242 0.321869 9 O s
180 -0.222009 7 O s 184 -0.179403 7 O s
213 0.162386 8 C s 234 -0.156012 9 O s
Vector 14 Occ=2.000000D+00 E=-1.048726D+00
MO Center= -1.2D+00, 2.4D+00, 2.5D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.482963 1 O s 10 0.315419 1 O s
35 0.214282 2 C s 2 -0.164897 1 O s
Vector 15 Occ=2.000000D+00 E=-8.787227D-01
MO Center= 3.5D-02, 4.3D-01, 4.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.220683 3 C s 296 0.217679 11 C s
93 0.207847 4 C s 122 0.198086 5 C s
209 0.175332 8 C s 151 0.173412 6 C s
Vector 16 Occ=2.000000D+00 E=-7.818111D-01
MO Center= 8.9D-02, -4.0D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.272815 8 C s 93 -0.237769 4 C s
267 -0.199137 10 C s 122 -0.157780 5 C s
Vector 17 Occ=2.000000D+00 E=-7.783209D-01
MO Center= 1.6D-02, 5.7D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.251951 3 C s 122 -0.244509 5 C s
151 -0.238023 6 C s 296 0.207698 11 C s
Vector 18 Occ=2.000000D+00 E=-7.125994D-01
MO Center= 3.2D-01, -1.5D+00, -9.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.330235 10 C s 93 -0.171690 4 C s
151 0.157230 6 C s
Vector 19 Occ=2.000000D+00 E=-6.664355D-01
MO Center= -1.1D-02, -8.5D-02, 7.3D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.220318 11 C s 35 0.202106 2 C s
151 0.172614 6 C s
Vector 20 Occ=2.000000D+00 E=-6.443043D-01
MO Center= 6.5D-02, 7.4D-01, 6.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229213 4 C s 35 -0.187914 2 C s
122 -0.186074 5 C s
Vector 21 Occ=2.000000D+00 E=-5.808708D-01
MO Center= -1.5D-01, -2.7D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.212632 2 C s 209 0.152541 8 C s
Vector 22 Occ=2.000000D+00 E=-5.743781D-01
MO Center= 5.6D-01, -8.5D-02, -9.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.212191 7 O pz 187 0.154234 7 O pz
296 0.151246 11 C s
Vector 23 Occ=2.000000D+00 E=-5.335781D-01
MO Center= -1.0D-01, 9.7D-02, 1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.121372 2 C pz 240 -0.120264 9 O py
321 0.111513 12 H s 96 -0.110727 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.098795D-01
MO Center= -6.0D-02, -4.9D-01, -2.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.164896 9 O py
Vector 25 Occ=2.000000D+00 E=-4.914920D-01
MO Center= -9.0D-02, 6.3D-01, 2.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.179563 3 C s 130 -0.156766 5 C s
Vector 26 Occ=2.000000D+00 E=-4.827575D-01
MO Center= 3.2D-01, -2.1D+00, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.186664 9 O px 268 0.179878 10 C px
243 0.159489 9 O px
Vector 27 Occ=2.000000D+00 E=-4.590255D-01
MO Center= -9.6D-02, 8.1D-01, 3.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.139176 7 O py 151 0.134600 6 C s
184 -0.134276 7 O s 8 0.126273 1 O py
Vector 28 Occ=2.000000D+00 E=-4.493146D-01
MO Center= -8.6D-02, 4.0D-01, 2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -0.129989 19 H s 182 0.125867 7 O py
298 0.123330 11 C py
Vector 29 Occ=2.000000D+00 E=-4.435675D-01
MO Center= -1.7D-01, -5.3D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 -0.180700 10 C py 8 0.173131 1 O py
10 0.154672 1 O s
Vector 30 Occ=2.000000D+00 E=-4.328927D-01
MO Center= 6.2D-01, -7.0D-01, -1.2D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.204134 7 O px 185 0.178471 7 O px
152 0.152590 6 C px
Vector 31 Occ=2.000000D+00 E=-4.230180D-01
MO Center= -1.5D-01, 1.7D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.219448 3 C s 8 -0.190208 1 O py
182 0.170300 7 O py
Vector 32 Occ=2.000000D+00 E=-4.069993D-01
MO Center= -6.3D-01, 1.5D+00, 1.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219112 1 O px 36 0.187226 2 C px
11 0.181536 1 O px
Vector 33 Occ=2.000000D+00 E=-3.950362D-01
MO Center= 2.6D-01, 2.0D-01, -3.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194275 7 O py 186 0.159529 7 O py
Vector 34 Occ=2.000000D+00 E=-3.850094D-01
MO Center= -6.9D-02, 6.3D-01, 2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -0.191942 4 C py 66 0.175267 3 C py
298 -0.163602 11 C py
Vector 35 Occ=2.000000D+00 E=-3.730456D-01
MO Center= 1.3D-01, -8.3D-01, -4.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.172319 7 O px 185 0.157670 7 O px
239 -0.152519 9 O px
Vector 36 Occ=2.000000D+00 E=-3.415886D-01
MO Center= 1.7D-01, -1.9D+00, -7.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.211404 9 O pz 245 0.195812 9 O pz
242 0.163860 9 O s
Vector 37 Occ=2.000000D+00 E=-3.338292D-01
MO Center= 3.8D-02, 1.2D-01, -2.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.188085 9 O px 243 0.175005 9 O px
94 -0.155188 4 C px
Vector 38 Occ=2.000000D+00 E=-2.656886D-01
MO Center= 5.3D-02, 4.9D-01, 3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.191096 5 C px 297 -0.183132 11 C px
127 0.163922 5 C px 301 -0.156286 11 C px
Vector 39 Occ=2.000000D+00 E=-2.617534D-01
MO Center= -1.2D+00, 2.2D+00, 2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.317525 1 O pz 13 0.296727 1 O pz
5 0.219827 1 O pz 7 -0.197798 1 O px
11 -0.183440 1 O px 43 0.179429 2 C s
322 -0.167530 12 H s
Vector 40 Occ=2.000000D+00 E=-2.327511D-01
MO Center= 1.5D-01, -3.4D-01, -3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.196389 9 O px 243 0.192185 9 O px
210 -0.155674 8 C px
Vector 41 Occ=0.000000D+00 E=-6.650454D-02
MO Center= -5.4D-01, 1.2D+00, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.275042 2 C px 156 0.216861 6 C px
11 -0.202138 1 O px 36 0.202775 2 C px
102 -0.193540 4 C px 7 -0.187001 1 O px
73 0.179642 3 C px 42 0.163114 2 C pz
152 0.160472 6 C px 301 -0.158068 11 C px
Vector 42 Occ=0.000000D+00 E=-2.843937D-02
MO Center= 9.9D-02, 5.0D-01, -6.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.513169 5 C px 305 0.464647 11 C px
218 -0.343982 8 C px 102 -0.305612 4 C px
307 0.303401 11 C pz 127 0.285895 5 C px
220 -0.266187 8 C pz 214 -0.248134 8 C px
301 0.246626 11 C px 98 -0.240767 4 C px
Vector 43 Occ=0.000000D+00 E=-2.441004D-02
MO Center= 1.8D+00, 3.1D-01, -3.0D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.861422 10 C s 343 -1.724162 14 H s
43 1.438397 2 C s 133 -1.118256 5 C pz
353 -1.093973 15 H s 75 -1.014720 3 C pz
219 0.856247 8 C py 131 0.737126 5 C px
73 0.632941 3 C px 132 0.600961 5 C py
Vector 44 Occ=0.000000D+00 E=-2.626373D-03
MO Center= 3.2D-01, -2.5D+00, -1.3D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.533998 10 C s 43 2.203868 2 C s
393 -1.641137 19 H s 363 -1.405367 16 H s
383 -1.313424 18 H s 343 1.304745 14 H s
130 -1.283551 5 C s 373 -1.260120 17 H s
159 -1.109064 6 C s 75 -1.092087 3 C pz
Vector 45 Occ=0.000000D+00 E= 5.654161D-03
MO Center= -5.1D-01, 5.2D-01, 9.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -2.324094 14 H s 72 2.311081 3 C s
43 2.123541 2 C s 393 -2.087082 19 H s
323 -2.035016 12 H s 133 -1.978944 5 C pz
306 -1.475324 11 C py 75 -1.435661 3 C pz
162 1.413855 6 C pz 130 -1.344861 5 C s
Vector 46 Occ=0.000000D+00 E= 1.661252D-02
MO Center= 2.7D-01, 2.0D-01, -5.0D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.988032 10 C s 130 2.878320 5 C s
333 -2.421177 13 H s 43 -2.114986 2 C s
393 1.952358 19 H s 72 -1.894979 3 C s
343 -1.749452 14 H s 103 1.522576 4 C py
104 1.501218 4 C pz 363 -1.266301 16 H s
Vector 47 Occ=0.000000D+00 E= 2.212072D-02
MO Center= 3.4D-01, -8.4D-01, -7.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -2.360924 18 H s 373 2.336348 17 H s
276 -0.681888 10 C px 73 -0.676150 3 C px
44 0.474571 2 C px 75 -0.473054 3 C pz
305 0.448061 11 C px 278 -0.425788 10 C pz
131 0.370721 5 C px 46 0.300080 2 C pz
Vector 48 Occ=0.000000D+00 E= 2.706755D-02
MO Center= -3.1D-01, -1.7D+00, 8.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.700977 3 C s 130 -4.012516 5 C s
43 -3.769405 2 C s 323 2.975831 12 H s
101 -2.425821 4 C s 275 -2.080337 10 C s
162 2.066068 6 C pz 104 -2.014257 4 C pz
393 -1.833024 19 H s 159 1.715912 6 C s
Vector 49 Occ=0.000000D+00 E= 2.866950D-02
MO Center= 3.8D-02, -1.6D+00, -5.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.288859 5 C s 363 -3.946022 16 H s
103 -2.750538 4 C py 333 2.684316 13 H s
72 -2.632474 3 C s 277 -2.363682 10 C py
275 -2.290680 10 C s 383 1.976441 18 H s
373 1.905568 17 H s 75 1.717588 3 C pz
Vector 50 Occ=0.000000D+00 E= 3.831474D-02
MO Center= 1.8D-01, -8.2D-01, -5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 2.408763 17 H s 383 -2.341917 18 H s
73 0.875873 3 C px 75 0.739876 3 C pz
44 -0.682863 2 C px 276 -0.626660 10 C px
102 -0.614699 4 C px 46 -0.347873 2 C pz
305 -0.346590 11 C px 307 -0.289966 11 C pz
Vector 51 Occ=0.000000D+00 E= 4.713642D-02
MO Center= -2.4D-01, 5.1D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.863109 3 C s 343 -4.148268 14 H s
333 3.530369 13 H s 363 3.222259 16 H s
393 -3.130054 19 H s 103 -2.631580 4 C py
133 -2.256005 5 C pz 130 -2.190351 5 C s
307 1.953666 11 C pz 373 -1.926870 17 H s
Vector 52 Occ=0.000000D+00 E= 5.754257D-02
MO Center= -8.7D-02, 5.9D-01, 3.1D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.594519 14 H s 333 -4.723897 13 H s
132 -4.590442 5 C py 393 -4.340601 19 H s
323 3.557833 12 H s 75 -3.190131 3 C pz
130 -3.100962 5 C s 101 3.073885 4 C s
103 3.084866 4 C py 43 2.732946 2 C s
Vector 53 Occ=0.000000D+00 E= 6.048280D-02
MO Center= -4.9D-01, 4.7D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.795110 3 C px 373 1.594041 17 H s
383 -1.345591 18 H s 305 -1.329864 11 C px
102 -1.121187 4 C px 44 -0.988732 2 C px
104 -0.965592 4 C pz 276 -0.934750 10 C px
75 0.923090 3 C pz 72 0.830955 3 C s
Vector 54 Occ=0.000000D+00 E= 6.766375D-02
MO Center= 1.2D-01, -4.6D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.141240 3 C s 130 -9.720046 5 C s
43 -8.586686 2 C s 101 -7.113643 4 C s
159 5.313907 6 C s 74 4.305254 3 C py
104 -3.342097 4 C pz 217 -2.992920 8 C s
219 2.558309 8 C py 393 -2.465218 19 H s
Vector 55 Occ=0.000000D+00 E= 6.983495D-02
MO Center= 2.1D-01, 8.8D-02, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.552888 3 C s 130 -2.370623 5 C s
43 -1.673129 2 C s 101 -1.518356 4 C s
276 -1.240183 10 C px 131 1.188786 5 C px
305 -1.135748 11 C px 159 0.983266 6 C s
104 -0.951596 4 C pz 373 0.943930 17 H s
Vector 56 Occ=0.000000D+00 E= 8.396700D-02
MO Center= 1.7D+00, 6.7D-01, -2.8D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.074714 2 C s 75 -13.416394 3 C pz
159 -12.738006 6 C s 133 -9.755991 5 C pz
101 9.340064 4 C s 73 7.705143 3 C px
130 -6.479763 5 C s 343 -6.048740 14 H s
131 5.588426 5 C px 72 -5.507183 3 C s
Vector 57 Occ=0.000000D+00 E= 8.711972D-02
MO Center= -2.8D-01, 1.1D+00, 6.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.057052 2 C s 159 -7.123039 6 C s
101 6.043645 4 C s 72 -5.024722 3 C s
75 -4.144164 3 C pz 333 -3.936187 13 H s
74 -3.743432 3 C py 306 3.465250 11 C py
132 -3.197053 5 C py 217 3.062592 8 C s
Vector 58 Occ=0.000000D+00 E= 9.572785D-02
MO Center= -4.3D-02, -1.3D+00, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 3.605095 17 H s 383 -3.586827 18 H s
276 -2.727060 10 C px 278 -1.378051 10 C pz
133 -1.204439 5 C pz 160 1.209745 6 C px
131 -1.069379 5 C px 44 0.961917 2 C px
162 0.890025 6 C pz 382 -0.842690 18 H s
Vector 59 Occ=0.000000D+00 E= 1.049804D-01
MO Center= -9.0D-02, -2.7D-01, 3.7D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.815620 2 C s 130 -9.484676 5 C s
75 -8.904473 3 C pz 133 -7.935741 5 C pz
159 -7.907715 6 C s 393 -7.100489 19 H s
343 -5.709760 14 H s 306 -5.623700 11 C py
73 5.294791 3 C px 104 -4.851306 4 C pz
Vector 60 Occ=0.000000D+00 E= 1.072344D-01
MO Center= 8.0D-02, -6.9D-02, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.639447 2 C s 130 -3.859330 5 C s
133 -3.211075 5 C pz 73 3.137704 3 C px
75 -2.964462 3 C pz 159 -2.780199 6 C s
104 -2.731969 4 C pz 393 -2.535713 19 H s
275 -2.473444 10 C s 162 2.420566 6 C pz
Vector 61 Occ=0.000000D+00 E= 1.116964D-01
MO Center= 4.2D-01, -5.1D-01, -8.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.405057 2 C s 159 -11.279261 6 C s
72 -11.117744 3 C s 275 7.850853 10 C s
75 -7.019981 3 C pz 101 6.163508 4 C s
132 -4.795559 5 C py 393 -4.780826 19 H s
161 -4.448773 6 C py 343 4.181210 14 H s
Vector 62 Occ=0.000000D+00 E= 1.143702D-01
MO Center= -1.3D-01, -8.4D-01, -2.5D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.629251 10 C s 72 11.272502 3 C s
159 9.128020 6 C s 43 -8.486890 2 C s
219 6.685657 8 C py 132 5.071179 5 C py
74 4.943703 3 C py 46 4.718982 2 C pz
101 -4.581575 4 C s 323 -4.133493 12 H s
Vector 63 Occ=0.000000D+00 E= 1.165180D-01
MO Center= 1.9D-01, 2.8D-01, -2.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.515635 10 C s 219 7.851844 8 C py
307 -5.878725 11 C pz 220 5.030570 8 C pz
277 4.521161 10 C py 75 4.255636 3 C pz
101 -3.902371 4 C s 393 3.730440 19 H s
333 -3.690849 13 H s 132 3.618741 5 C py
Vector 64 Occ=0.000000D+00 E= 1.230201D-01
MO Center= -1.4D-01, -6.9D-01, -3.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.913101 3 C s 43 -21.696293 2 C s
159 14.543470 6 C s 130 -12.425968 5 C s
219 -10.441686 8 C py 101 -9.711030 4 C s
162 7.215978 6 C pz 275 -5.950398 10 C s
46 5.300211 2 C pz 74 5.228615 3 C py
Vector 65 Occ=0.000000D+00 E= 1.295976D-01
MO Center= -4.1D-01, -1.3D+00, 3.8D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.033313 3 C s 130 -11.936618 5 C s
43 7.301415 2 C s 323 -5.705609 12 H s
275 -5.618733 10 C s 74 5.382132 3 C py
104 -5.000646 4 C pz 306 -4.479184 11 C py
75 -4.070964 3 C pz 363 3.990878 16 H s
Vector 66 Occ=0.000000D+00 E= 1.306836D-01
MO Center= -1.3D-01, 8.3D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.214263 3 C s 130 -2.697104 5 C s
104 -2.286591 4 C pz 383 2.238713 18 H s
131 2.208685 5 C px 373 -2.042979 17 H s
276 1.846994 10 C px 75 -1.492931 3 C pz
43 1.299493 2 C s 218 -1.235421 8 C px
Vector 67 Occ=0.000000D+00 E= 1.385582D-01
MO Center= -1.2D-01, -1.9D+00, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.374622 3 C s 363 -7.601047 16 H s
159 6.444497 6 C s 74 5.664869 3 C py
43 -5.439552 2 C s 277 -5.148493 10 C py
101 -3.783416 4 C s 75 3.278063 3 C pz
373 3.201730 17 H s 383 3.157143 18 H s
Vector 68 Occ=0.000000D+00 E= 1.422741D-01
MO Center= -1.6D-01, -1.1D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 3.439215 11 C px 218 -2.908325 8 C px
373 2.726148 17 H s 383 -2.627195 18 H s
307 2.297477 11 C pz 220 -2.082948 8 C pz
73 -1.889548 3 C px 75 -1.802875 3 C pz
43 1.415205 2 C s 72 -1.333846 3 C s
Vector 69 Occ=0.000000D+00 E= 1.462165D-01
MO Center= -6.0D-01, -2.5D-01, 9.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.744722 2 C s 159 -12.266536 6 C s
75 -10.172064 3 C pz 101 8.536278 4 C s
130 -8.445228 5 C s 104 -7.912974 4 C pz
46 -7.797274 2 C pz 132 -6.900393 5 C py
323 6.709029 12 H s 73 5.961321 3 C px
Vector 70 Occ=0.000000D+00 E= 1.497393D-01
MO Center= 7.3D-02, 1.5D+00, 1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.569206 2 C s 103 9.228056 4 C py
72 -8.685946 3 C s 333 -8.376156 13 H s
159 -8.239232 6 C s 101 8.095745 4 C s
132 -6.879045 5 C py 75 -4.911659 3 C pz
323 -3.863906 12 H s 343 3.882450 14 H s
Vector 71 Occ=0.000000D+00 E= 1.554757D-01
MO Center= 6.3D-01, 1.1D+00, -6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.971007 14 H s 103 8.753521 4 C py
130 -8.253051 5 C s 132 -7.849595 5 C py
333 -7.243553 13 H s 162 -5.410008 6 C pz
72 5.151647 3 C s 275 -5.138914 10 C s
102 4.447516 4 C px 104 -4.400596 4 C pz
Vector 72 Occ=0.000000D+00 E= 1.607250D-01
MO Center= 2.4D-01, 1.4D-01, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.369936 6 C px 75 -3.718192 3 C pz
162 3.689709 6 C pz 373 -3.631949 17 H s
133 -3.584907 5 C pz 73 -3.429125 3 C px
102 3.226045 4 C px 383 3.213579 18 H s
131 -3.101287 5 C px 218 -2.881570 8 C px
Vector 73 Occ=0.000000D+00 E= 1.622424D-01
MO Center= -7.9D-01, -8.2D-01, 1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.120580 3 C s 130 -14.658358 5 C s
393 -10.671424 19 H s 43 -9.481355 2 C s
101 -8.536038 4 C s 74 7.412479 3 C py
323 7.147945 12 H s 104 -6.667808 4 C pz
306 -6.662186 11 C py 159 6.486835 6 C s
Vector 74 Occ=0.000000D+00 E= 1.670678D-01
MO Center= 8.0D-02, -5.6D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.265114 3 C s 73 4.610615 3 C px
130 -3.146424 5 C s 75 2.707632 3 C pz
104 -2.713613 4 C pz 305 -2.476633 11 C px
101 -2.160208 4 C s 43 -2.043090 2 C s
159 1.702823 6 C s 382 1.451561 18 H s
Vector 75 Occ=0.000000D+00 E= 1.726671D-01
MO Center= 3.6D-01, -3.4D-01, -6.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.700091 3 C s 130 -30.123423 5 C s
104 -16.663838 4 C pz 102 10.686874 4 C px
75 -10.528669 3 C pz 133 -7.196903 5 C pz
73 6.963022 3 C px 132 -6.981938 5 C py
307 6.954767 11 C pz 220 -5.685787 8 C pz
Vector 76 Occ=0.000000D+00 E= 1.789722D-01
MO Center= 5.3D-02, -9.9D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.415117 8 C px 160 -4.543035 6 C px
373 4.288813 17 H s 383 -4.082334 18 H s
305 -3.614097 11 C px 130 -3.092961 5 C s
276 -3.033004 10 C px 131 3.000491 5 C px
220 2.774885 8 C pz 104 -2.633311 4 C pz
Vector 77 Occ=0.000000D+00 E= 1.841634D-01
MO Center= -3.2D-01, 5.7D-01, 6.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.937941 2 C s 130 -20.426989 5 C s
104 -13.174736 4 C pz 75 -11.429842 3 C pz
159 -11.218978 6 C s 72 10.994340 3 C s
133 -10.217596 5 C pz 102 7.606242 4 C px
73 7.194430 3 C px 74 6.555863 3 C py
Vector 78 Occ=0.000000D+00 E= 1.929647D-01
MO Center= -8.5D-02, -6.7D-02, 1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.984626 3 C s 43 -24.209834 2 C s
130 -16.647914 5 C s 159 15.364392 6 C s
101 -14.521448 4 C s 74 10.129740 3 C py
46 7.848687 2 C pz 217 -6.265884 8 C s
44 -4.540420 2 C px 393 4.525152 19 H s
Vector 79 Occ=0.000000D+00 E= 1.966351D-01
MO Center= 4.2D-01, -3.6D-01, -8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.293669 2 C s 73 5.273117 3 C px
131 4.747754 5 C px 218 4.381548 8 C px
160 -4.288718 6 C px 305 -3.892955 11 C px
102 -3.534936 4 C px 72 -3.356113 3 C s
104 -3.221093 4 C pz 159 -3.188075 6 C s
Vector 80 Occ=0.000000D+00 E= 1.997911D-01
MO Center= 5.9D-02, 5.3D-01, 3.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.384541 3 C s 43 -22.464068 2 C s
159 15.500653 6 C s 101 -12.987862 4 C s
130 -9.834886 5 C s 161 9.273655 6 C py
75 8.417301 3 C pz 46 6.349624 2 C pz
217 -6.026123 8 C s 103 5.188688 4 C py
Vector 81 Occ=0.000000D+00 E= 2.056566D-01
MO Center= 5.5D-01, -9.4D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.894206 3 C s 130 -33.864796 5 C s
74 15.976795 3 C py 219 15.878225 8 C py
101 -13.997747 4 C s 133 -14.044556 5 C pz
104 -12.345892 4 C pz 162 11.145816 6 C pz
275 10.032218 10 C s 75 -8.801926 3 C pz
Vector 82 Occ=0.000000D+00 E= 2.248949D-01
MO Center= -2.2D-02, -4.6D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.489277 2 C s 159 -13.744835 6 C s
104 -9.798088 4 C pz 132 -9.840987 5 C py
72 -8.518179 3 C s 130 -7.713480 5 C s
219 -6.911125 8 C py 102 6.450976 4 C px
46 -6.316738 2 C pz 162 5.209281 6 C pz
Vector 83 Occ=0.000000D+00 E= 2.368817D-01
MO Center= 3.1D-02, 5.9D-02, 3.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.825706 3 C s 130 -22.874870 5 C s
104 -11.659142 4 C pz 275 -10.139522 10 C s
75 -9.187155 3 C pz 219 -8.182119 8 C py
102 7.383854 4 C px 73 6.442436 3 C px
133 -5.674307 5 C pz 103 5.161177 4 C py
Vector 84 Occ=0.000000D+00 E= 2.443781D-01
MO Center= 5.3D-01, 1.6D-01, -9.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.079673 2 C s 130 -22.003747 5 C s
75 -20.525257 3 C pz 159 -20.530449 6 C s
133 -13.609505 5 C pz 104 -12.396659 4 C pz
73 11.569545 3 C px 101 10.657436 4 C s
132 -10.396926 5 C py 102 8.388930 4 C px
Vector 85 Occ=0.000000D+00 E= 2.476818D-01
MO Center= -1.9D-01, 1.7D-01, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -53.414604 5 C s 72 48.752218 3 C s
104 -28.550100 4 C pz 102 18.468316 4 C px
75 -16.298924 3 C pz 132 -15.241231 5 C py
43 13.460736 2 C s 74 10.897521 3 C py
275 10.782273 10 C s 133 -10.710013 5 C pz
Vector 86 Occ=0.000000D+00 E= 2.530344D-01
MO Center= 3.8D-01, -3.2D-02, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 11.542652 8 C py 306 -7.917110 11 C py
73 -6.791311 3 C px 132 6.131066 5 C py
159 6.147301 6 C s 101 -5.844310 4 C s
43 -5.128246 2 C s 74 4.726795 3 C py
160 4.508690 6 C px 275 4.145473 10 C s
Vector 87 Occ=0.000000D+00 E= 2.553463D-01
MO Center= 1.4D-01, 1.2D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 13.335781 8 C py 306 -9.285418 11 C py
104 -7.567095 4 C pz 130 -6.833464 5 C s
43 5.865335 2 C s 275 5.039913 10 C s
393 -4.761672 19 H s 74 4.711477 3 C py
220 4.701891 8 C pz 101 -4.582431 4 C s
Vector 88 Occ=0.000000D+00 E= 2.611509D-01
MO Center= 7.0D-02, 3.7D-01, 3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 45.454081 3 C s 43 -23.815296 2 C s
130 -22.151940 5 C s 101 -19.401282 4 C s
159 19.220656 6 C s 275 15.773633 10 C s
74 14.420072 3 C py 162 10.141590 6 C pz
161 9.294556 6 C py 219 8.988618 8 C py
Vector 89 Occ=0.000000D+00 E= 2.670346D-01
MO Center= -3.2D-01, 6.4D-01, 7.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 77.941868 2 C s 159 -50.770701 6 C s
72 -47.372973 3 C s 75 -33.749806 3 C pz
101 33.311207 4 C s 132 -19.362944 5 C py
73 18.306763 3 C px 130 -13.191500 5 C s
217 12.357465 8 C s 46 -12.254216 2 C pz
Vector 90 Occ=0.000000D+00 E= 2.768202D-01
MO Center= 6.7D-01, 1.0D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.359299 2 C s 159 -20.877468 6 C s
75 -20.349793 3 C pz 130 -17.946663 5 C s
133 -16.000000 5 C pz 73 11.684659 3 C px
104 -10.571831 4 C pz 101 9.886285 4 C s
131 9.075602 5 C px 343 -7.089364 14 H s
Vector 91 Occ=0.000000D+00 E= 2.838198D-01
MO Center= -6.8D-01, 1.8D+00, 1.6D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.344034 3 C s 130 -6.818050 5 C s
305 -4.180700 11 C px 218 3.911451 8 C px
75 -3.677978 3 C pz 104 -3.445118 4 C pz
160 -3.315958 6 C px 219 -2.983571 8 C py
73 2.966790 3 C px 133 -2.197302 5 C pz
Vector 92 Occ=0.000000D+00 E= 2.892165D-01
MO Center= -6.0D-01, 1.9D-01, 1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.820178 5 C s 43 -23.507212 2 C s
72 -22.907722 3 C s 75 21.636054 3 C pz
104 16.224439 4 C pz 132 14.114535 5 C py
159 14.070400 6 C s 73 -13.055754 3 C px
133 11.999080 5 C pz 219 11.061978 8 C py
Vector 93 Occ=0.000000D+00 E= 2.907876D-01
MO Center= -3.8D-02, 8.5D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.877284 3 C s 130 -20.252854 5 C s
219 -16.065174 8 C py 275 -15.957411 10 C s
104 -12.105812 4 C pz 220 -10.774477 8 C pz
307 10.248242 11 C pz 133 -10.148010 5 C pz
75 -9.764329 3 C pz 162 8.455383 6 C pz
Vector 94 Occ=0.000000D+00 E= 2.996001D-01
MO Center= 2.1D-03, -6.3D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 31.265002 5 C s 72 -22.478703 3 C s
75 18.858349 3 C pz 104 17.198462 4 C pz
43 -15.435483 2 C s 275 -12.658417 10 C s
159 12.439914 6 C s 73 -11.345065 3 C px
307 -11.231981 11 C pz 102 -10.433580 4 C px
Vector 95 Occ=0.000000D+00 E= 3.030490D-01
MO Center= 8.4D-02, 4.7D-02, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.395762 5 C s 43 -18.910046 2 C s
104 16.873056 4 C pz 132 16.811224 5 C py
159 11.325698 6 C s 75 11.076817 3 C pz
102 -10.986863 4 C px 72 -9.579183 3 C s
275 8.897031 10 C s 46 7.680469 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.149382D-01
MO Center= 2.3D-02, -1.9D+00, -6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.456263 3 C s 218 4.996538 8 C px
160 -4.594947 6 C px 247 -2.898492 9 O px
130 -2.435660 5 C s 220 2.428778 8 C pz
43 -2.330721 2 C s 373 -2.123287 17 H s
131 2.062609 5 C px 101 -1.822070 4 C s
Vector 97 Occ=0.000000D+00 E= 3.264159D-01
MO Center= 1.8D-01, 3.7D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.087444 2 C s 72 -28.147814 3 C s
159 -24.642850 6 C s 101 15.798024 4 C s
75 -15.377361 3 C pz 133 -9.960458 5 C pz
161 -9.941200 6 C py 188 9.122580 7 O s
103 -8.796955 4 C py 73 8.537488 3 C px
Vector 98 Occ=0.000000D+00 E= 3.306174D-01
MO Center= -2.7D-01, 2.6D-01, 5.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 63.963495 3 C s 130 -47.290665 5 C s
104 -24.954877 4 C pz 74 19.384376 3 C py
101 -17.491590 4 C s 102 15.208518 4 C px
275 -11.278220 10 C s 133 -9.264254 5 C pz
132 -8.330430 5 C py 161 7.854578 6 C py
Vector 99 Occ=0.000000D+00 E= 3.409997D-01
MO Center= 8.9D-02, 4.7D-01, 3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.045226 2 C s 103 7.203265 4 C py
133 -5.836575 5 C pz 246 -5.814149 9 O s
130 -5.584580 5 C s 126 5.259456 5 C s
333 -5.195340 13 H s 217 3.955653 8 C s
307 -3.951833 11 C pz 68 -3.714287 3 C s
Vector 100 Occ=0.000000D+00 E= 3.538197D-01
MO Center= 6.3D-02, -1.4D-01, -9.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.706862 2 C s 219 -12.823468 8 C py
132 -12.039529 5 C py 159 -11.651772 6 C s
306 10.097599 11 C py 74 -8.998220 3 C py
101 8.388018 4 C s 130 -8.137726 5 C s
103 7.409778 4 C py 104 -7.237404 4 C pz
Vector 101 Occ=0.000000D+00 E= 3.605119D-01
MO Center= -4.5D-01, 5.1D-01, 9.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.266358 3 C s 159 26.483128 6 C s
43 -25.596027 2 C s 74 21.929898 3 C py
101 -21.629929 4 C s 130 -21.087288 5 C s
219 13.292842 8 C py 306 -10.940991 11 C py
217 -10.266600 8 C s 188 -10.117283 7 O s
Vector 102 Occ=0.000000D+00 E= 3.614397D-01
MO Center= -2.3D-01, -8.0D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.198112 4 C py 306 11.098244 11 C py
246 9.515616 9 O s 393 8.876016 19 H s
333 -8.347101 13 H s 43 -8.226211 2 C s
133 6.869073 5 C pz 74 -6.720849 3 C py
75 6.740419 3 C pz 130 6.401110 5 C s
Vector 103 Occ=0.000000D+00 E= 3.650420D-01
MO Center= 7.1D-02, 1.5D-01, -3.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.890487 2 C s 130 -8.236477 5 C s
75 -7.855225 3 C pz 104 -6.838063 4 C pz
307 6.607376 11 C pz 72 4.907204 3 C s
246 -4.821469 9 O s 159 -4.669806 6 C s
220 -4.597702 8 C pz 73 4.564596 3 C px
Vector 104 Occ=0.000000D+00 E= 3.736910D-01
MO Center= 2.6D-01, -4.2D-03, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.276212 2 C s 159 -33.360304 6 C s
72 -32.484960 3 C s 101 19.423792 4 C s
75 -19.172697 3 C pz 162 -13.927820 6 C pz
73 10.177569 3 C px 74 -9.441838 3 C py
161 -9.081832 6 C py 132 -8.971888 5 C py
Vector 105 Occ=0.000000D+00 E= 3.857231D-01
MO Center= -4.3D-01, 1.3D+00, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.717445 3 C s 159 13.195682 6 C s
43 -12.875952 2 C s 74 12.919071 3 C py
101 -11.293605 4 C s 130 -9.982071 5 C s
162 7.377325 6 C pz 75 6.897583 3 C pz
219 6.517141 8 C py 306 -6.205850 11 C py
Vector 106 Occ=0.000000D+00 E= 3.891913D-01
MO Center= -1.6D-01, -5.7D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.129440 3 C s 130 -24.686125 5 C s
74 10.951044 3 C py 104 -10.127155 4 C pz
103 7.736978 4 C py 102 7.105269 4 C px
101 -7.036003 4 C s 132 -6.037548 5 C py
188 5.993686 7 O s 133 -5.792950 5 C pz
Vector 107 Occ=0.000000D+00 E= 4.133078D-01
MO Center= 9.7D-02, -5.8D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 12.979588 8 C py 72 11.191358 3 C s
159 10.094865 6 C s 275 9.604172 10 C s
101 -8.955705 4 C s 306 -7.902395 11 C py
74 7.508486 3 C py 43 -6.800393 2 C s
220 6.139083 8 C pz 246 5.387582 9 O s
Vector 108 Occ=0.000000D+00 E= 4.341686D-01
MO Center= 3.6D-01, -2.8D+00, -1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 2.336015 6 C px 218 -2.343925 8 C px
372 -1.868749 17 H s 276 1.842249 10 C px
382 1.730211 18 H s 219 1.559621 8 C py
373 -1.410819 17 H s 306 -1.336428 11 C py
383 1.250132 18 H s 162 1.227808 6 C pz
Vector 109 Occ=0.000000D+00 E= 4.371732D-01
MO Center= -2.0D-01, 7.7D-01, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -15.495150 3 C pz 130 -15.275853 5 C s
43 15.091660 2 C s 159 -13.354741 6 C s
104 -9.268787 4 C pz 300 -8.713542 11 C s
73 8.372400 3 C px 133 -6.997451 5 C pz
306 6.842099 11 C py 307 6.871475 11 C pz
Vector 110 Occ=0.000000D+00 E= 4.471337D-01
MO Center= 1.5D-01, 2.8D-01, -9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.585012 2 C s 159 -23.202549 6 C s
75 -17.561466 3 C pz 101 12.573723 4 C s
72 -12.436667 3 C s 188 11.467188 7 O s
130 -10.019471 5 C s 73 9.818595 3 C px
133 -8.193025 5 C pz 97 -7.948004 4 C s
Vector 111 Occ=0.000000D+00 E= 4.639970D-01
MO Center= -3.5D-02, 1.3D+00, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.598097 3 C s 130 -20.176269 5 C s
101 -10.251625 4 C s 43 -7.651765 2 C s
104 -6.799822 4 C pz 74 6.680402 3 C py
219 6.480533 8 C py 275 5.883992 10 C s
159 5.679307 6 C s 300 -5.118155 11 C s
Vector 112 Occ=0.000000D+00 E= 4.750800D-01
MO Center= 1.7D-01, 7.8D-01, -4.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.554247 5 C s 72 -1.729407 3 C s
43 -1.528903 2 C s 73 -1.237860 3 C px
104 1.227252 4 C pz 155 1.199804 6 C s
159 1.017873 6 C s 133 0.990759 5 C pz
218 -0.892070 8 C px 74 -0.854618 3 C py
Vector 113 Occ=0.000000D+00 E= 4.880207D-01
MO Center= -1.2D-01, 6.4D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.033511 2 C s 72 -12.158563 3 C s
159 -10.775521 6 C s 219 9.231013 8 C py
39 6.908165 2 C s 75 -5.619350 3 C pz
188 5.057815 7 O s 14 -4.771428 1 O s
246 4.509515 9 O s 126 -4.341455 5 C s
Vector 114 Occ=0.000000D+00 E= 4.898853D-01
MO Center= -2.0D-02, -8.0D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.312738 2 C s 159 -13.849839 6 C s
75 -9.588006 3 C pz 72 -9.329098 3 C s
101 8.965853 4 C s 73 5.203325 3 C px
130 -4.911878 5 C s 132 -4.574546 5 C py
155 -3.479932 6 C s 45 -3.416247 2 C py
Vector 115 Occ=0.000000D+00 E= 5.021401D-01
MO Center= 2.4D-02, -7.7D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.085129 2 C s 159 -7.521366 6 C s
72 -6.900588 3 C s 101 5.165112 4 C s
75 -4.891526 3 C pz 73 3.389379 3 C px
213 2.696633 8 C s 162 -2.357144 6 C pz
300 -2.364313 11 C s 161 -2.311210 6 C py
center of mass
--------------
x = -0.02509676 y = 0.08088546 z = 0.06554563
moments of inertia (a.u.)
------------------
3032.622881088771 324.820062311181 640.405058766860
324.820062311181 1638.987167727007 -947.042806956082
640.405058766860 -947.042806956082 2083.090967713610
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.739108 0.466184 0.466184 -0.193259
1 0 1 0 -0.916875 -1.109687 -1.109687 1.302498
1 0 0 1 -1.512711 -1.102055 -1.102055 0.691400
2 2 0 0 -47.310608 -119.014759 -119.014759 190.718909
2 1 1 0 3.867046 84.891179 84.891179 -165.915312
2 1 0 1 -2.169563 172.613492 172.613492 -347.396548
2 0 2 0 -51.730915 -502.357938 -502.357938 952.984960
2 0 1 1 -6.708459 -253.256358 -253.256358 499.804256
2 0 0 2 -46.657858 -374.612504 -374.612504 702.567151
Line search:
step= 1.00 grad=-2.1D-03 hess= 1.7D-03 energy= -535.489954 mode=downhill
new step= 0.61 predicted energy= -535.490204
--------
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 -1.18758224 2.74889545 2.60540685
2 C 6.0000 -1.16083137 1.57658668 2.30909576
3 C 6.0000 -0.51660287 1.02010528 1.10452737
4 C 6.0000 0.13563755 1.84630863 0.18861911
5 C 6.0000 0.72716598 1.27878133 -0.92138646
6 C 6.0000 0.68838254 -0.10124994 -1.15619727
7 O 8.0000 1.29106860 -0.64005886 -2.26438759
8 C 6.0000 0.03002200 -0.94030062 -0.24454622
9 O 8.0000 -0.11052111 -2.29800485 -0.31209076
10 C 6.0000 0.36861318 -3.07531581 -1.41036182
11 C 6.0000 -0.55805396 -0.35180717 0.87448398
12 H 1.0000 -1.64537035 0.82940102 2.96551318
13 H 1.0000 0.17272195 2.91153986 0.35666499
14 H 1.0000 1.23869337 1.91358175 -1.63459344
15 H 1.0000 1.67303845 0.07025026 -2.78379668
16 H 1.0000 0.05668811 -4.09344327 -1.18843636
17 H 1.0000 1.45354291 -3.04469997 -1.48217860
18 H 1.0000 -0.08187094 -2.76494384 -2.35034952
19 H 1.0000 -1.06023830 -1.00618630 1.57325436
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 580.8943496856
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0697789768 1.5510941573 0.2889629691
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.65385E-07
Largest S eigenvalue : 7.24156E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
5.65D-07 1.24D-06 3.48D-06 5.19D-06 7.24D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 232.4
Time prior to 1st pass: 232.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4898777003 -1.12D+03 2.52D-04 2.49D-03 237.3
d= 0,ls=0.0,diis 2 -535.4902152194 -3.38D-04 2.73D-05 4.58D-05 242.2
d= 0,ls=0.0,diis 3 -535.4902103696 4.85D-06 1.50D-05 1.02D-04 247.2
d= 0,ls=0.0,diis 4 -535.4902209510 -1.06D-05 3.59D-06 4.24D-06 252.2
d= 0,ls=0.0,diis 5 -535.4902212324 -2.81D-07 1.66D-06 1.15D-06 257.1
Total DFT energy = -535.490221232440
One electron energy = -1880.124498603119
Coulomb energy = 835.981137421818
Exchange-Corr. energy = -72.241209736763
Nuclear repulsion energy = 580.894349685624
Numeric. integr. density = 79.999984194142
Total iterative time = 24.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019181D+01
MO Center= 1.1D-01, 1.8D+00, 2.3D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.552355 4 C s 89 0.442394 4 C s
Vector 12 Occ=2.000000D+00 E=-1.096206D+00
MO Center= 1.0D+00, -6.9D-01, -1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.461315 7 O s 184 0.316031 7 O s
238 0.194508 9 O s 176 -0.156685 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071605D+00
MO Center= 1.9D-01, -1.9D+00, -7.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.465887 9 O s 242 0.323640 9 O s
180 -0.212070 7 O s 184 -0.172704 7 O s
213 0.161890 8 C s 234 -0.157378 9 O s
Vector 14 Occ=2.000000D+00 E=-1.047981D+00
MO Center= -1.2D+00, 2.4D+00, 2.5D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483000 1 O s 10 0.315358 1 O s
35 0.214399 2 C s 2 -0.164868 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780824D-01
MO Center= 3.6D-02, 4.3D-01, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221229 3 C s 296 0.217589 11 C s
93 0.207715 4 C s 122 0.197492 5 C s
209 0.175921 8 C s 151 0.173062 6 C s
Vector 16 Occ=2.000000D+00 E=-7.815731D-01
MO Center= 8.8D-02, -4.0D-01, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.273131 8 C s 93 -0.237541 4 C s
267 -0.198541 10 C s 122 -0.156749 5 C s
Vector 17 Occ=2.000000D+00 E=-7.777759D-01
MO Center= 2.2D-02, 5.8D-01, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.251432 3 C s 122 -0.245089 5 C s
151 -0.238402 6 C s 296 0.207581 11 C s
Vector 18 Occ=2.000000D+00 E=-7.121294D-01
MO Center= 3.2D-01, -1.5D+00, -9.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.329967 10 C s 93 -0.171776 4 C s
151 0.157908 6 C s
Vector 19 Occ=2.000000D+00 E=-6.657558D-01
MO Center= -8.2D-03, -7.8D-02, 3.2D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.221305 11 C s 35 0.202125 2 C s
151 0.172772 6 C s
Vector 20 Occ=2.000000D+00 E=-6.438078D-01
MO Center= 5.6D-02, 7.5D-01, 8.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.228679 4 C s 35 -0.189379 2 C s
122 -0.187032 5 C s
Vector 21 Occ=2.000000D+00 E=-5.808860D-01
MO Center= -1.6D-01, -2.8D-01, 1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.217641 2 C s 209 0.161727 8 C s
Vector 22 Occ=2.000000D+00 E=-5.743002D-01
MO Center= 5.8D-01, -7.2D-02, -9.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.208001 7 O pz 187 0.150710 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.338856D-01
MO Center= -9.9D-02, 8.8D-02, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.123182 9 O py 38 0.121524 2 C pz
321 0.111612 12 H s
Vector 24 Occ=2.000000D+00 E=-5.085198D-01
MO Center= -6.6D-02, -5.0D-01, -1.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.162688 9 O py
Vector 25 Occ=2.000000D+00 E=-4.920024D-01
MO Center= -9.1D-02, 6.5D-01, 3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.178519 3 C s 130 -0.156899 5 C s
Vector 26 Occ=2.000000D+00 E=-4.823242D-01
MO Center= 3.1D-01, -2.2D+00, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.186984 9 O px 268 0.182512 10 C px
243 0.159788 9 O px
Vector 27 Occ=2.000000D+00 E=-4.590619D-01
MO Center= -7.3D-02, 7.6D-01, 3.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.135778 6 C s 182 0.134871 7 O py
184 -0.128943 7 O s 299 0.125001 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.489017D-01
MO Center= -9.5D-02, 5.4D-01, 2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.131705 7 O py 391 -0.125303 19 H s
298 0.118564 11 C py
Vector 29 Occ=2.000000D+00 E=-4.437035D-01
MO Center= -1.9D-01, -5.6D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 -0.183142 10 C py 8 0.179250 1 O py
10 0.160269 1 O s
Vector 30 Occ=2.000000D+00 E=-4.333472D-01
MO Center= 6.3D-01, -6.7D-01, -1.2D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.205560 7 O px 185 0.179437 7 O px
152 0.154262 6 C px
Vector 31 Occ=2.000000D+00 E=-4.216823D-01
MO Center= -1.3D-01, 8.6D-02, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.231441 3 C s 8 -0.189419 1 O py
182 0.169606 7 O py
Vector 32 Occ=2.000000D+00 E=-4.066009D-01
MO Center= -6.4D-01, 1.5D+00, 1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219605 1 O px 36 0.187725 2 C px
11 0.182030 1 O px
Vector 33 Occ=2.000000D+00 E=-3.945062D-01
MO Center= 2.4D-01, 2.7D-01, -3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.187645 7 O py 186 0.153884 7 O py
96 -0.152185 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.844620D-01
MO Center= -3.7D-02, 6.4D-01, 2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.195505 4 C py 66 -0.172968 3 C py
298 0.164200 11 C py
Vector 35 Occ=2.000000D+00 E=-3.722713D-01
MO Center= 1.3D-01, -8.4D-01, -4.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.173501 7 O px 185 0.158376 7 O px
239 -0.153161 9 O px
Vector 36 Occ=2.000000D+00 E=-3.421397D-01
MO Center= 1.6D-01, -2.0D+00, -7.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.214282 9 O pz 245 0.198277 9 O pz
242 0.165756 9 O s
Vector 37 Occ=2.000000D+00 E=-3.335177D-01
MO Center= 3.3D-02, 1.3D-01, -1.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.187281 9 O px 243 0.174252 9 O px
94 -0.155355 4 C px
Vector 38 Occ=2.000000D+00 E=-2.651146D-01
MO Center= 5.9D-02, 4.9D-01, 2.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.191467 5 C px 297 -0.182828 11 C px
127 0.164582 5 C px 301 -0.156282 11 C px
Vector 39 Occ=2.000000D+00 E=-2.618882D-01
MO Center= -1.2D+00, 2.2D+00, 2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.319272 1 O pz 13 0.298120 1 O pz
5 0.221081 1 O pz 7 -0.197877 1 O px
11 -0.183436 1 O px 43 0.178781 2 C s
322 -0.166415 12 H s
Vector 40 Occ=2.000000D+00 E=-2.329881D-01
MO Center= 1.6D-01, -3.4D-01, -3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.196096 9 O px 243 0.191764 9 O px
210 -0.156614 8 C px
Vector 41 Occ=0.000000D+00 E=-6.649096D-02
MO Center= -5.4D-01, 1.2D+00, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.276318 2 C px 156 0.215732 6 C px
11 -0.202732 1 O px 36 0.203678 2 C px
102 -0.192666 4 C px 7 -0.187543 1 O px
73 0.178832 3 C px 42 0.163924 2 C pz
152 0.159848 6 C px 301 -0.158805 11 C px
Vector 42 Occ=0.000000D+00 E=-2.924031D-02
MO Center= 1.0D-01, 5.1D-01, -6.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.503263 5 C px 305 0.458979 11 C px
218 -0.342926 8 C px 102 -0.301614 4 C px
307 0.300961 11 C pz 127 0.285177 5 C px
220 -0.260974 8 C pz 214 -0.247391 8 C px
301 0.246272 11 C px 98 -0.240441 4 C px
Vector 43 Occ=0.000000D+00 E=-2.413882D-02
MO Center= 1.8D+00, 3.5D-01, -3.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.850396 10 C s 343 -1.735273 14 H s
43 1.466131 2 C s 133 -1.150381 5 C pz
353 -1.092514 15 H s 75 -1.055326 3 C pz
219 0.854728 8 C py 131 0.759120 5 C px
73 0.658736 3 C px 383 -0.594457 18 H s
Vector 44 Occ=0.000000D+00 E=-2.898300D-03
MO Center= 3.0D-01, -2.5D+00, -1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.499066 10 C s 43 2.260871 2 C s
393 -1.642270 19 H s 363 -1.414978 16 H s
383 -1.296611 18 H s 343 1.271356 14 H s
130 -1.251629 5 C s 373 -1.248677 17 H s
75 -1.131616 3 C pz 159 -1.119676 6 C s
Vector 45 Occ=0.000000D+00 E= 5.677313D-03
MO Center= -5.4D-01, 4.9D-01, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -2.302671 14 H s 72 2.250529 3 C s
43 2.155789 2 C s 393 -2.099800 19 H s
323 -2.064501 12 H s 133 -1.933926 5 C pz
306 -1.515449 11 C py 75 -1.411140 3 C pz
162 1.366951 6 C pz 130 -1.289549 5 C s
Vector 46 Occ=0.000000D+00 E= 1.644377D-02
MO Center= 3.0D-01, 2.1D-01, -5.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.938812 5 C s 275 2.928028 10 C s
333 -2.369511 13 H s 43 -2.122969 2 C s
72 -1.946741 3 C s 393 1.917429 19 H s
343 -1.790105 14 H s 104 1.517838 4 C pz
103 1.459313 4 C py 363 -1.277508 16 H s
Vector 47 Occ=0.000000D+00 E= 2.203336D-02
MO Center= 3.2D-01, -8.2D-01, -7.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -2.311114 18 H s 373 2.294771 17 H s
73 -0.695522 3 C px 276 -0.673254 10 C px
44 0.481040 2 C px 75 -0.475090 3 C pz
305 0.464319 11 C px 278 -0.414213 10 C pz
131 0.358343 5 C px 46 0.302400 2 C pz
Vector 48 Occ=0.000000D+00 E= 2.703608D-02
MO Center= -2.8D-01, -1.6D+00, 4.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.807437 3 C s 130 -4.390545 5 C s
43 -3.451511 2 C s 323 2.884501 12 H s
101 -2.357203 4 C s 162 2.117587 6 C pz
104 -2.045629 4 C pz 275 -1.786813 10 C s
393 -1.672277 19 H s 159 1.485632 6 C s
Vector 49 Occ=0.000000D+00 E= 2.866680D-02
MO Center= -1.8D-02, -1.7D+00, -4.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 -3.879618 16 H s 130 3.853356 5 C s
103 -2.738707 4 C py 333 2.700716 13 H s
275 -2.498553 10 C s 277 -2.383481 10 C py
383 1.977444 18 H s 43 -1.958989 2 C s
72 -1.960011 3 C s 373 1.914204 17 H s
Vector 50 Occ=0.000000D+00 E= 3.824335D-02
MO Center= 2.0D-01, -8.8D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 2.416847 17 H s 383 -2.341126 18 H s
73 0.847723 3 C px 75 0.718858 3 C pz
44 -0.669896 2 C px 276 -0.625128 10 C px
102 -0.597520 4 C px 46 -0.342225 2 C pz
305 -0.313782 11 C px 278 -0.284910 10 C pz
Vector 51 Occ=0.000000D+00 E= 4.707957D-02
MO Center= -2.9D-01, 4.3D-01, 5.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.156149 3 C s 343 -4.023462 14 H s
333 3.448700 13 H s 363 3.247096 16 H s
393 -3.202273 19 H s 103 -2.557993 4 C py
130 -2.288372 5 C s 133 -2.140007 5 C pz
307 1.930498 11 C pz 373 -1.899237 17 H s
Vector 52 Occ=0.000000D+00 E= 5.764685D-02
MO Center= -4.4D-02, 6.5D-01, 2.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.706218 14 H s 333 -4.818027 13 H s
132 -4.748671 5 C py 393 -4.241380 19 H s
323 3.497354 12 H s 130 -3.345346 5 C s
75 -3.296043 3 C pz 103 3.227885 4 C py
101 3.044778 4 C s 43 2.849299 2 C s
Vector 53 Occ=0.000000D+00 E= 6.040242D-02
MO Center= -4.9D-01, 4.6D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.802676 3 C px 373 1.586868 17 H s
383 -1.351060 18 H s 305 -1.343461 11 C px
102 -1.139578 4 C px 44 -0.996754 2 C px
104 -0.952271 4 C pz 75 0.946699 3 C pz
276 -0.936362 10 C px 72 0.817115 3 C s
Vector 54 Occ=0.000000D+00 E= 6.730475D-02
MO Center= 8.2D-02, -4.6D-01, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.202055 3 C s 130 -9.906808 5 C s
43 -8.380312 2 C s 101 -7.051971 4 C s
159 5.192224 6 C s 74 4.132265 3 C py
104 -3.266683 4 C pz 217 -3.036491 8 C s
219 2.715059 8 C py 393 -2.513732 19 H s
Vector 55 Occ=0.000000D+00 E= 6.980279D-02
MO Center= 2.6D-01, 1.2D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.969712 3 C s 130 -2.052224 5 C s
43 -1.318616 2 C s 101 -1.254835 4 C s
276 -1.202252 10 C px 131 1.175424 5 C px
305 -1.093547 11 C px 373 0.882463 17 H s
104 -0.824651 4 C pz 159 0.766171 6 C s
Vector 56 Occ=0.000000D+00 E= 8.391342D-02
MO Center= 1.8D+00, 6.7D-01, -2.8D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.444748 2 C s 75 -13.719848 3 C pz
159 -12.736470 6 C s 133 -10.033147 5 C pz
101 9.279950 4 C s 73 7.901207 3 C px
130 -6.815267 5 C s 343 -5.990418 14 H s
131 5.721318 5 C px 217 5.288986 8 C s
Vector 57 Occ=0.000000D+00 E= 8.703077D-02
MO Center= -2.9D-01, 1.1D+00, 7.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.074498 2 C s 159 -6.416035 6 C s
101 5.453355 4 C s 72 -4.534624 3 C s
333 -3.980182 13 H s 75 -3.594512 3 C pz
306 3.485531 11 C py 74 -3.425187 3 C py
132 -3.096559 5 C py 219 -2.976874 8 C py
Vector 58 Occ=0.000000D+00 E= 9.565055D-02
MO Center= -4.4D-02, -1.3D+00, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 3.613533 17 H s 383 -3.609110 18 H s
276 -2.746845 10 C px 278 -1.407023 10 C pz
160 1.182222 6 C px 133 -1.175889 5 C pz
131 -1.068380 5 C px 44 0.955741 2 C px
162 0.884150 6 C pz 382 -0.855782 18 H s
Vector 59 Occ=0.000000D+00 E= 1.050770D-01
MO Center= -8.8D-02, -2.4D-01, 4.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.362974 2 C s 130 -9.144976 5 C s
75 -8.644385 3 C pz 133 -7.741866 5 C pz
159 -7.305830 6 C s 393 -7.122942 19 H s
343 -5.792250 14 H s 306 -5.683248 11 C py
73 5.125627 3 C px 219 4.841873 8 C py
Vector 60 Occ=0.000000D+00 E= 1.072039D-01
MO Center= 7.2D-02, -5.9D-02, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.948028 2 C s 130 -4.103525 5 C s
133 -3.428389 5 C pz 73 3.247120 3 C px
75 -3.156524 3 C pz 104 -2.849136 4 C pz
159 -2.804295 6 C s 393 -2.756234 19 H s
162 2.546347 6 C pz 72 2.386978 3 C s
Vector 61 Occ=0.000000D+00 E= 1.112940D-01
MO Center= 4.4D-01, -3.4D-01, -8.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.690963 2 C s 72 -11.522388 3 C s
159 -11.499174 6 C s 75 -7.196515 3 C pz
275 7.111677 10 C s 101 6.218688 4 C s
132 -5.145295 5 C py 393 -4.615569 19 H s
161 -4.483300 6 C py 343 4.299603 14 H s
Vector 62 Occ=0.000000D+00 E= 1.139280D-01
MO Center= -1.7D-01, -1.1D+00, -1.6D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.592592 10 C s 72 9.313446 3 C s
159 8.124257 6 C s 43 -7.306730 2 C s
219 6.429377 8 C py 132 4.755418 5 C py
46 4.403795 2 C pz 74 4.193890 3 C py
323 -4.003395 12 H s 101 -3.781003 4 C s
Vector 63 Occ=0.000000D+00 E= 1.164734D-01
MO Center= 2.6D-01, 2.5D-01, -4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.964467 10 C s 219 8.449152 8 C py
307 -5.766641 11 C pz 220 5.089999 8 C pz
277 4.647288 10 C py 75 4.475548 3 C pz
101 -4.008218 4 C s 132 3.954184 5 C py
333 -3.759839 13 H s 393 3.668911 19 H s
Vector 64 Occ=0.000000D+00 E= 1.231848D-01
MO Center= -1.3D-01, -5.8D-01, -2.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.247263 3 C s 43 -22.428978 2 C s
159 14.901514 6 C s 130 -12.319366 5 C s
219 -10.059832 8 C py 101 -9.978020 4 C s
162 7.098913 6 C pz 161 5.635874 6 C py
46 5.381271 2 C pz 275 -5.112713 10 C s
Vector 65 Occ=0.000000D+00 E= 1.292077D-01
MO Center= -4.8D-01, -1.4D+00, 4.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.954773 3 C s 130 -12.099979 5 C s
43 6.799607 2 C s 275 -5.767972 10 C s
323 -5.763395 12 H s 74 5.414937 3 C py
104 -4.940685 4 C pz 306 -4.685050 11 C py
75 -4.073260 3 C pz 363 3.959909 16 H s
Vector 66 Occ=0.000000D+00 E= 1.304651D-01
MO Center= -1.4D-01, 8.4D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.971578 3 C s 130 -2.373687 5 C s
383 2.193297 18 H s 131 2.129806 5 C px
104 -2.115475 4 C pz 373 -2.052045 17 H s
276 1.822507 10 C px 75 -1.376970 3 C pz
218 -1.245188 8 C px 46 1.160652 2 C pz
Vector 67 Occ=0.000000D+00 E= 1.387354D-01
MO Center= -1.2D-01, -1.8D+00, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.395097 3 C s 363 -7.461191 16 H s
159 6.143119 6 C s 74 5.583338 3 C py
43 -5.125381 2 C s 277 -5.022875 10 C py
101 -3.557519 4 C s 373 3.181218 17 H s
383 3.122852 18 H s 306 -3.075727 11 C py
Vector 68 Occ=0.000000D+00 E= 1.422918D-01
MO Center= -1.5D-01, -1.2D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 3.429056 11 C px 218 -2.957212 8 C px
373 2.736753 17 H s 383 -2.611729 18 H s
307 2.288378 11 C pz 220 -2.069186 8 C pz
73 -1.867253 3 C px 75 -1.786343 3 C pz
43 1.375226 2 C s 276 -1.301660 10 C px
Vector 69 Occ=0.000000D+00 E= 1.458729D-01
MO Center= -6.1D-01, -2.3D-01, 9.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.713057 2 C s 159 -12.021149 6 C s
75 -10.305826 3 C pz 130 -8.680772 5 C s
101 8.321092 4 C s 104 -8.086746 4 C pz
46 -7.845131 2 C pz 132 -7.250821 5 C py
323 6.829779 12 H s 73 6.024035 3 C px
Vector 70 Occ=0.000000D+00 E= 1.493924D-01
MO Center= 6.4D-02, 1.2D+00, 8.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.173368 2 C s 72 -8.714895 3 C s
103 8.724180 4 C py 159 -8.029539 6 C s
333 -7.898345 13 H s 101 7.835717 4 C s
132 -6.314510 5 C py 75 -4.963109 3 C pz
323 -3.877222 12 H s 162 3.713940 6 C pz
Vector 71 Occ=0.000000D+00 E= 1.552619D-01
MO Center= 6.1D-01, 1.3D+00, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.260228 4 C py 343 9.111296 14 H s
132 -8.444786 5 C py 130 -8.326096 5 C s
333 -7.640356 13 H s 43 5.760672 2 C s
162 -5.267887 6 C pz 275 -4.970979 10 C s
102 4.409905 4 C px 104 -4.271995 4 C pz
Vector 72 Occ=0.000000D+00 E= 1.603476D-01
MO Center= 2.4D-01, 1.3D-01, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.351139 6 C px 162 3.650874 6 C pz
373 -3.607339 17 H s 75 -3.537377 3 C pz
73 -3.430654 3 C px 133 -3.417432 5 C pz
102 3.276772 4 C px 383 3.178833 18 H s
131 -3.149167 5 C px 218 -2.946034 8 C px
Vector 73 Occ=0.000000D+00 E= 1.621551D-01
MO Center= -7.5D-01, -7.9D-01, 1.1D+00, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.370698 3 C s 130 -15.411885 5 C s
393 -10.379283 19 H s 43 -9.832750 2 C s
101 -8.868026 4 C s 74 7.390492 3 C py
159 6.871407 6 C s 323 6.885786 12 H s
306 -6.806799 11 C py 104 -6.710321 4 C pz
Vector 74 Occ=0.000000D+00 E= 1.670489D-01
MO Center= 8.2D-02, -5.9D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.838426 3 C s 73 4.713383 3 C px
130 -3.640120 5 C s 104 -2.948076 4 C pz
75 2.593667 3 C pz 305 -2.530096 11 C px
101 -2.228465 4 C s 43 -1.986616 2 C s
159 1.708016 6 C s 382 1.488410 18 H s
Vector 75 Occ=0.000000D+00 E= 1.719420D-01
MO Center= 3.5D-01, -3.1D-01, -6.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.909480 3 C s 130 -30.087787 5 C s
104 -16.593056 4 C pz 102 10.693962 4 C px
75 -10.287614 3 C pz 133 -6.975816 5 C pz
73 6.612760 3 C px 132 -6.547082 5 C py
307 6.573456 11 C pz 220 -5.882251 8 C pz
Vector 76 Occ=0.000000D+00 E= 1.788826D-01
MO Center= 5.3D-02, -9.7D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.406824 8 C px 160 -4.573148 6 C px
373 4.201571 17 H s 383 -4.025168 18 H s
305 -3.569592 11 C px 131 3.015374 5 C px
276 -2.987573 10 C px 220 2.888701 8 C pz
130 -2.564101 5 C s 104 -2.379424 4 C pz
Vector 77 Occ=0.000000D+00 E= 1.842045D-01
MO Center= -3.4D-01, 5.7D-01, 6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.481111 2 C s 130 -18.903105 5 C s
104 -12.519686 4 C pz 159 -11.301537 6 C s
75 -11.181254 3 C pz 133 -9.946942 5 C pz
72 8.953647 3 C s 102 7.210566 4 C px
73 6.973124 3 C px 333 6.482937 13 H s
Vector 78 Occ=0.000000D+00 E= 1.930557D-01
MO Center= -8.5D-02, -9.8D-02, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.301406 3 C s 43 -22.869501 2 C s
130 -18.518661 5 C s 159 14.442738 6 C s
101 -14.313373 4 C s 74 10.031569 3 C py
46 7.592947 2 C pz 217 -6.136396 8 C s
393 4.477670 19 H s 44 -4.431425 2 C px
Vector 79 Occ=0.000000D+00 E= 1.956551D-01
MO Center= 4.1D-01, -3.6D-01, -8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.759901 2 C s 73 5.197770 3 C px
131 4.634363 5 C px 72 -4.372856 3 C s
160 -4.116354 6 C px 218 4.123035 8 C px
305 -3.804257 11 C px 102 -3.545425 4 C px
159 -3.407797 6 C s 104 -3.160078 4 C pz
Vector 80 Occ=0.000000D+00 E= 1.994389D-01
MO Center= 4.2D-02, 5.3D-01, 4.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.988940 3 C s 43 -22.943153 2 C s
159 15.608558 6 C s 101 -12.555980 4 C s
161 9.298321 6 C py 75 9.204889 3 C pz
130 -8.295915 5 C s 46 6.445457 2 C pz
217 -5.883104 8 C s 73 -4.993973 3 C px
Vector 81 Occ=0.000000D+00 E= 2.054471D-01
MO Center= 5.8D-01, -9.6D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.539268 3 C s 130 -33.770534 5 C s
219 16.064567 8 C py 74 15.294847 3 C py
101 -13.896257 4 C s 133 -13.842001 5 C pz
104 -12.363047 4 C pz 162 11.017194 6 C pz
275 10.300920 10 C s 306 -9.261249 11 C py
Vector 82 Occ=0.000000D+00 E= 2.245289D-01
MO Center= -2.1D-02, -4.1D-01, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.777905 2 C s 159 -14.509288 6 C s
72 -10.818828 3 C s 132 -9.847421 5 C py
104 -9.543793 4 C pz 219 -7.446368 8 C py
46 -6.570791 2 C pz 130 -6.387387 5 C s
102 6.264760 4 C px 101 5.280174 4 C s
Vector 83 Occ=0.000000D+00 E= 2.363468D-01
MO Center= 6.3D-02, 1.3D-02, -6.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.169892 3 C s 130 -18.977038 5 C s
275 -9.835679 10 C s 104 -9.431473 4 C pz
75 -7.700326 3 C pz 219 -7.493220 8 C py
102 5.931657 4 C px 73 5.469238 3 C px
213 4.771532 8 C s 133 -4.552058 5 C pz
Vector 84 Occ=0.000000D+00 E= 2.435846D-01
MO Center= 5.3D-01, 8.7D-02, -9.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.685425 2 C s 75 -19.139238 3 C pz
159 -18.657197 6 C s 130 -17.964533 5 C s
133 -12.935182 5 C pz 73 10.801308 3 C px
101 10.767072 4 C s 104 -10.161569 4 C pz
132 -8.779109 5 C py 275 -7.745751 10 C s
Vector 85 Occ=0.000000D+00 E= 2.468120D-01
MO Center= -1.7D-01, 3.5D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 57.956100 5 C s 72 -51.922241 3 C s
104 30.652381 4 C pz 102 -19.897574 4 C px
75 19.019793 3 C pz 43 -16.986381 2 C s
132 16.447915 5 C py 133 12.573731 5 C pz
73 -12.090823 3 C px 74 -10.647751 3 C py
Vector 86 Occ=0.000000D+00 E= 2.530235D-01
MO Center= 4.0D-01, -2.9D-02, -5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 10.667860 8 C py 73 -7.311977 3 C px
306 -7.203421 11 C py 132 6.484841 5 C py
130 6.136784 5 C s 159 5.707630 6 C s
43 -5.049678 2 C s 160 4.904758 6 C px
101 -4.872175 4 C s 103 -4.606336 4 C py
Vector 87 Occ=0.000000D+00 E= 2.554111D-01
MO Center= 1.4D-01, 1.4D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 12.400587 8 C py 306 -8.521567 11 C py
43 6.032062 2 C s 104 -5.739273 4 C pz
103 -5.181511 4 C py 162 -4.963726 6 C pz
220 4.820390 8 C pz 161 -4.366816 6 C py
46 -4.212500 2 C pz 393 -4.192194 19 H s
Vector 88 Occ=0.000000D+00 E= 2.608565D-01
MO Center= 2.3D-02, 3.9D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 38.919699 3 C s 130 -19.760091 5 C s
43 -19.241297 2 C s 101 -17.179880 4 C s
159 16.616351 6 C s 275 16.025381 10 C s
74 13.125046 3 C py 219 11.410576 8 C py
162 9.161694 6 C pz 306 -8.301973 11 C py
Vector 89 Occ=0.000000D+00 E= 2.679005D-01
MO Center= -3.3D-01, 6.8D-01, 7.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 79.773489 2 C s 72 -51.840248 3 C s
159 -51.337123 6 C s 75 -34.217127 3 C pz
101 34.277754 4 C s 132 -19.481826 5 C py
73 18.526623 3 C px 161 -12.746271 6 C py
46 -12.598487 2 C pz 74 -12.596261 3 C py
Vector 90 Occ=0.000000D+00 E= 2.755511D-01
MO Center= 6.2D-01, 2.0D-02, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.947686 2 C s 159 -20.872784 6 C s
75 -19.736914 3 C pz 130 -16.269621 5 C s
133 -15.400135 5 C pz 73 11.289432 3 C px
101 9.913039 4 C s 104 -9.814526 4 C pz
131 8.724772 5 C px 343 -6.688534 14 H s
Vector 91 Occ=0.000000D+00 E= 2.834982D-01
MO Center= -6.7D-01, 1.8D+00, 1.6D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.358264 3 C s 130 -6.916701 5 C s
305 -4.052924 11 C px 218 3.923502 8 C px
75 -3.729134 3 C pz 104 -3.499797 4 C pz
160 -3.275371 6 C px 73 2.964626 3 C px
219 -2.877836 8 C py 133 -2.302443 5 C pz
Vector 92 Occ=0.000000D+00 E= 2.892402D-01
MO Center= -7.5D-01, 7.7D-01, 1.5D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.710767 5 C s 43 22.652001 2 C s
75 -18.460346 3 C pz 72 15.648489 3 C s
159 -12.908199 6 C s 104 -12.616375 4 C pz
132 -12.038189 5 C py 73 11.149661 3 C px
133 -9.306587 5 C pz 101 8.584231 4 C s
Vector 93 Occ=0.000000D+00 E= 2.904105D-01
MO Center= 1.6D-01, 3.3D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.858354 3 C s 130 -27.902386 5 C s
219 -17.832733 8 C py 275 -17.215057 10 C s
104 -16.043142 4 C pz 75 -15.010785 3 C pz
133 -13.127435 5 C pz 220 -12.949465 8 C pz
307 11.774024 11 C pz 102 9.339450 4 C px
Vector 94 Occ=0.000000D+00 E= 2.993854D-01
MO Center= 2.4D-02, -6.7D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 32.117526 5 C s 72 -22.141743 3 C s
75 19.933732 3 C pz 104 17.616102 4 C pz
43 -17.518820 2 C s 159 13.330347 6 C s
275 -13.178227 10 C s 73 -11.937981 3 C px
307 -11.259279 11 C pz 102 -10.702151 4 C px
Vector 95 Occ=0.000000D+00 E= 3.037070D-01
MO Center= 7.6D-02, 7.8D-02, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.037746 5 C s 43 -19.617989 2 C s
104 16.984450 4 C pz 132 16.993670 5 C py
75 11.796302 3 C pz 159 11.555165 6 C s
102 -11.102802 4 C px 72 -9.987380 3 C s
275 8.928767 10 C s 46 7.772103 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.151614D-01
MO Center= 2.5D-02, -1.9D+00, -5.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.132533 3 C s 218 5.029867 8 C px
160 -4.575822 6 C px 247 -2.906560 9 O px
220 2.327177 8 C pz 130 -2.312462 5 C s
373 -2.136483 17 H s 131 2.086313 5 C px
43 -2.044932 2 C s 276 1.800145 10 C px
Vector 97 Occ=0.000000D+00 E= 3.259111D-01
MO Center= 1.6D-01, 4.2D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.862813 2 C s 72 -23.832036 3 C s
159 -22.418295 6 C s 75 -14.757831 3 C pz
101 13.835249 4 C s 133 -10.335152 5 C pz
161 -9.824256 6 C py 188 8.930366 7 O s
103 -8.835372 4 C py 73 8.419143 3 C px
Vector 98 Occ=0.000000D+00 E= 3.302270D-01
MO Center= -2.6D-01, 2.3D-01, 5.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 67.206723 3 C s 130 -48.454928 5 C s
104 -24.952996 4 C pz 74 19.370456 3 C py
101 -18.996695 4 C s 102 15.328442 4 C px
275 -10.635926 10 C s 159 9.444163 6 C s
161 9.172995 6 C py 133 -8.338435 5 C pz
Vector 99 Occ=0.000000D+00 E= 3.405128D-01
MO Center= 1.1D-01, 4.8D-01, 4.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.706843 2 C s 103 6.969032 4 C py
133 -5.753307 5 C pz 246 -5.482552 9 O s
126 5.326710 5 C s 130 -5.149389 5 C s
333 -5.053292 13 H s 307 -4.041168 11 C pz
343 -3.756967 14 H s 68 -3.698083 3 C s
Vector 100 Occ=0.000000D+00 E= 3.507954D-01
MO Center= 2.0D-01, -7.8D-01, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.972755 2 C s 219 -11.209896 8 C py
132 -10.946855 5 C py 130 -9.444916 5 C s
159 -9.458969 6 C s 306 8.379723 11 C py
104 -7.498195 4 C pz 103 7.046395 4 C py
74 -6.437624 3 C py 101 6.398263 4 C s
Vector 101 Occ=0.000000D+00 E= 3.599300D-01
MO Center= -3.5D-01, 4.0D-01, 7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 54.189917 3 C s 43 -28.556115 2 C s
159 28.495083 6 C s 74 22.816351 3 C py
101 -22.906526 4 C s 130 -20.432763 5 C s
219 14.294939 8 C py 306 -13.209899 11 C py
75 11.052855 3 C pz 217 -10.676161 8 C s
Vector 102 Occ=0.000000D+00 E= 3.606175D-01
MO Center= -2.8D-01, -2.7D-01, 4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.435629 4 C py 306 10.340238 11 C py
246 8.711338 9 O s 333 -8.496698 13 H s
393 8.367581 19 H s 43 -7.052916 2 C s
343 7.008470 14 H s 133 6.523793 5 C pz
132 -6.112959 5 C py 75 5.532989 3 C pz
Vector 103 Occ=0.000000D+00 E= 3.646705D-01
MO Center= -6.8D-02, 2.7D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.179365 5 C s 72 10.874356 3 C s
104 -8.246806 4 C pz 75 -7.662884 3 C pz
43 7.013061 2 C s 307 7.033234 11 C pz
246 -6.045384 9 O s 393 -5.289375 19 H s
220 -4.830083 8 C pz 305 -4.772328 11 C px
Vector 104 Occ=0.000000D+00 E= 3.731487D-01
MO Center= 1.8D-01, -1.8D-02, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.558317 2 C s 159 -32.237578 6 C s
72 -27.339104 3 C s 75 -20.147244 3 C pz
101 17.990026 4 C s 162 -13.190045 6 C pz
73 11.062571 3 C px 104 -10.732093 4 C pz
130 -10.467735 5 C s 132 -9.763401 5 C py
Vector 105 Occ=0.000000D+00 E= 3.856962D-01
MO Center= -4.2D-01, 1.3D+00, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.874027 3 C s 43 -14.428437 2 C s
159 14.082353 6 C s 74 12.900754 3 C py
101 -11.777865 4 C s 130 -9.931482 5 C s
162 7.678845 6 C pz 75 7.525968 3 C pz
306 -6.613786 11 C py 219 6.510118 8 C py
Vector 106 Occ=0.000000D+00 E= 3.896351D-01
MO Center= -7.8D-02, -5.1D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.409226 3 C s 130 -24.100778 5 C s
74 10.328692 3 C py 104 -9.281979 4 C pz
103 7.908107 4 C py 101 -7.064760 4 C s
188 6.723392 7 O s 102 6.640953 4 C px
162 6.068799 6 C pz 133 -5.820175 5 C pz
Vector 107 Occ=0.000000D+00 E= 4.117007D-01
MO Center= 7.6D-02, -6.1D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.003619 3 C s 219 13.405425 8 C py
159 10.218194 6 C s 101 -9.327308 4 C s
275 9.088799 10 C s 306 -8.621363 11 C py
74 8.234866 3 C py 43 -6.283378 2 C s
130 -6.184460 5 C s 220 5.989315 8 C pz
Vector 108 Occ=0.000000D+00 E= 4.340909D-01
MO Center= 3.4D-01, -2.8D+00, -1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 -2.210137 8 C px 160 2.171860 6 C px
372 -1.823900 17 H s 276 1.808045 10 C px
382 1.741336 18 H s 219 1.670245 8 C py
306 -1.580197 11 C py 373 -1.385147 17 H s
162 1.218831 6 C pz 383 1.213312 18 H s
Vector 109 Occ=0.000000D+00 E= 4.375568D-01
MO Center= -2.0D-01, 7.7D-01, 5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -15.664185 3 C pz 130 -15.730488 5 C s
43 15.406924 2 C s 159 -13.196160 6 C s
104 -9.638291 4 C pz 300 -8.659767 11 C s
73 8.503319 3 C px 133 -7.119625 5 C pz
307 6.908320 11 C pz 306 6.823535 11 C py
Vector 110 Occ=0.000000D+00 E= 4.466313D-01
MO Center= 1.6D-01, 2.6D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.882213 2 C s 159 -22.337277 6 C s
75 -17.009080 3 C pz 72 -13.007210 3 C s
101 12.032743 4 C s 188 11.307565 7 O s
73 9.504740 3 C px 130 -8.971728 5 C s
133 -7.870703 5 C pz 97 -7.722257 4 C s
Vector 111 Occ=0.000000D+00 E= 4.640169D-01
MO Center= -4.9D-02, 1.3D+00, 3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.811998 3 C s 130 -19.923702 5 C s
101 -9.775034 4 C s 43 -6.937730 2 C s
104 -6.516004 4 C pz 219 6.426754 8 C py
74 6.071448 3 C py 275 5.846830 10 C s
159 5.229292 6 C s 300 -5.172917 11 C s
Vector 112 Occ=0.000000D+00 E= 4.751931D-01
MO Center= 1.7D-01, 7.8D-01, -4.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.680591 5 C s 72 -1.768176 3 C s
43 -1.716647 2 C s 73 -1.293023 3 C px
104 1.289558 4 C pz 155 1.172986 6 C s
159 1.108193 6 C s 133 1.046285 5 C pz
75 0.944130 3 C pz 132 0.860659 5 C py
Vector 113 Occ=0.000000D+00 E= 4.866986D-01
MO Center= 7.6D-02, 1.9D-02, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.357490 2 C s 159 -15.744908 6 C s
72 -14.213487 3 C s 75 -9.982942 3 C pz
219 7.452215 8 C py 39 7.313044 2 C s
101 6.643094 4 C s 130 -5.938171 5 C s
73 5.647383 3 C px 188 4.859229 7 O s
Vector 114 Occ=0.000000D+00 E= 4.888006D-01
MO Center= -1.9D-01, -1.5D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.036260 2 C s 159 -9.468064 6 C s
75 -7.549087 3 C pz 101 7.236220 4 C s
219 -5.237315 8 C py 130 -4.458695 5 C s
132 -4.237102 5 C py 73 4.147874 3 C px
72 -3.616118 3 C s 126 3.572471 5 C s
Vector 115 Occ=0.000000D+00 E= 5.025381D-01
MO Center= -3.2D-02, -7.5D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.459761 2 C s 159 -6.482389 6 C s
72 -5.474448 3 C s 101 4.635952 4 C s
75 -4.585658 3 C pz 73 3.261177 3 C px
213 2.818163 8 C s 300 -2.409569 11 C s
162 -2.052770 6 C pz 133 -1.990528 5 C pz
center of mass
--------------
x = -0.02136686 y = 0.08434630 z = 0.05983153
moments of inertia (a.u.)
------------------
3036.303934338534 319.934579854524 640.794586224995
319.934579854524 1639.218084536986 -940.409734030186
640.794586224995 -940.409734030186 2088.425610547844
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.722566 0.326394 0.326394 0.069779
1 0 1 0 -0.918156 -1.234625 -1.234625 1.551094
1 0 0 1 -1.485973 -0.887468 -0.887468 0.288963
2 2 0 0 -47.330724 -119.253088 -119.253088 191.175453
2 1 1 0 3.933446 83.576148 83.576148 -163.218850
2 1 0 1 -2.146725 172.662536 172.662536 -347.471798
2 0 2 0 -51.538515 -503.877104 -503.877104 956.215692
2 0 1 1 -6.774298 -251.539037 -251.539037 496.303776
2 0 0 2 -46.717989 -374.352850 -374.352850 701.987712
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.244205 5.194659 4.923505 -0.000468 -0.003401 0.000049
2 C -2.193653 2.979317 4.363558 -0.000032 0.002732 0.000692
3 C -0.976238 1.927719 2.087254 0.000606 0.000201 -0.001175
4 C 0.256318 3.489017 0.356438 -0.001031 0.000434 0.001672
5 C 1.374144 2.416546 -1.741168 0.000222 -0.000191 -0.000147
6 C 1.300854 -0.191335 -2.184896 -0.001095 -0.001507 0.001134
7 O 2.439766 -1.209536 -4.279072 0.001584 0.000139 -0.002469
8 C 0.056733 -1.776911 -0.462125 0.001787 0.003646 -0.001580
9 O -0.208855 -4.342599 -0.589766 -0.000390 -0.003562 -0.001189
10 C 0.696578 -5.811504 -2.665197 0.000664 0.003514 0.000340
11 C -1.054569 -0.664819 1.652535 -0.000057 0.000283 0.000424
12 H -3.109299 1.567341 5.604007 0.000237 0.001523 -0.000064
13 H 0.326397 5.502013 0.673999 0.000168 -0.000538 -0.000438
14 H 2.340791 3.616145 -3.088934 -0.000625 0.000600 0.001178
15 H 3.161584 0.132754 -5.260613 -0.001401 -0.001794 0.001740
16 H 0.107125 -7.735486 -2.245819 0.000206 -0.000613 -0.000742
17 H 2.746798 -5.753649 -2.800911 0.000056 -0.001179 0.000773
18 H -0.154714 -5.224986 -4.441517 -0.000852 -0.000947 0.000260
19 H -2.003560 -1.901416 2.973020 0.000421 0.000662 -0.000457
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.29 |
----------------------------------------
| WALL | 0.01 | 15.36 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -535.49022123 -6.6D-04 0.00328 0.00080 0.03279 0.12423 317.3
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.20947 -0.00328
2 Stretch 2 3 1.47502 0.00099
3 Stretch 2 12 1.10632 -0.00117
4 Stretch 3 4 1.39532 -0.00183
5 Stretch 3 11 1.39168 0.00022
6 Stretch 4 5 1.37989 0.00028
7 Stretch 4 13 1.07904 -0.00059
8 Stretch 5 6 1.40040 0.00139
9 Stretch 5 14 1.08319 -0.00072
10 Stretch 6 7 1.37173 0.00132
11 Stretch 6 8 1.40305 -0.00264
12 Stretch 7 15 0.95928 -0.00283
13 Stretch 8 9 1.36663 0.00283
14 Stretch 8 11 1.39441 0.00114
15 Stretch 9 10 1.42828 -0.00088
16 Stretch 10 16 1.08772 0.00036
17 Stretch 10 17 1.08774 -0.00003
18 Stretch 10 18 1.08759 -0.00014
19 Stretch 11 19 1.08106 -0.00089
20 Bend 1 2 3 125.12830 0.00046
21 Bend 1 2 12 119.97200 -0.00079
22 Bend 2 3 4 121.11979 -0.00019
23 Bend 2 3 11 119.59672 0.00044
24 Bend 3 2 12 114.89969 0.00032
25 Bend 3 4 5 119.00477 -0.00005
26 Bend 3 4 13 119.89312 0.00024
27 Bend 3 11 8 122.42083 0.00037
28 Bend 3 11 19 120.24551 -0.00027
29 Bend 4 3 11 119.28350 -0.00024
30 Bend 4 5 6 121.89120 0.00035
31 Bend 4 5 14 119.41031 -0.00087
32 Bend 5 4 13 121.10198 -0.00019
33 Bend 5 6 7 120.68881 0.00088
34 Bend 5 6 8 119.56209 -0.00047
35 Bend 6 5 14 118.69845 0.00051
36 Bend 6 7 15 108.75539 -0.00041
37 Bend 6 8 9 127.60794 -0.00052
38 Bend 6 8 11 117.83647 0.00004
39 Bend 7 6 8 119.74865 -0.00041
40 Bend 8 9 10 122.96869 -0.00051
41 Bend 8 11 19 117.33355 -0.00010
42 Bend 9 8 11 114.55540 0.00047
43 Bend 9 10 16 104.85194 0.00038
44 Bend 9 10 17 111.71861 0.00013
45 Bend 9 10 18 111.73603 0.00013
46 Bend 16 10 17 109.01689 -0.00061
47 Bend 16 10 18 108.94597 -0.00063
48 Bend 17 10 18 110.36754 0.00053
49 Torsion 1 2 3 4 0.14178 0.00001
50 Torsion 1 2 3 11 -179.85943 -0.00000
51 Torsion 2 3 4 5 179.79772 -0.00001
52 Torsion 2 3 4 13 -0.07394 -0.00001
53 Torsion 2 3 11 8 179.95389 -0.00000
54 Torsion 2 3 11 19 0.07706 0.00001
55 Torsion 3 4 5 6 0.17042 0.00002
56 Torsion 3 4 5 14 -179.75543 -0.00000
57 Torsion 3 11 8 6 0.32187 0.00002
58 Torsion 3 11 8 9 -179.82478 0.00006
59 Torsion 4 3 2 12 -179.85044 0.00001
60 Torsion 4 3 11 8 -0.04730 -0.00001
61 Torsion 4 3 11 19 -179.92413 0.00000
62 Torsion 4 5 6 7 -179.64767 -0.00005
63 Torsion 4 5 6 8 0.10975 -0.00002
64 Torsion 5 4 3 11 -0.20107 -0.00001
65 Torsion 5 6 7 15 -1.45399 -0.00006
66 Torsion 5 6 8 9 179.82084 -0.00005
67 Torsion 5 6 8 11 -0.34754 0.00000
68 Torsion 6 5 4 13 -179.95952 0.00002
69 Torsion 6 8 9 10 -3.08077 0.00025
70 Torsion 6 8 11 19 -179.79790 0.00001
71 Torsion 7 6 5 14 0.27869 -0.00002
72 Torsion 7 6 8 9 -0.41944 -0.00002
73 Torsion 7 6 8 11 179.41219 0.00004
74 Torsion 8 6 5 14 -179.96389 0.00001
75 Torsion 8 6 7 15 178.78903 -0.00008
76 Torsion 8 9 10 16 -177.00267 0.00008
77 Torsion 8 9 10 17 65.06057 0.00051
78 Torsion 8 9 10 18 -59.14153 -0.00038
79 Torsion 9 8 11 19 0.05545 0.00005
80 Torsion 10 9 8 11 177.08293 0.00019
81 Torsion 11 3 2 12 0.14835 -0.00000
82 Torsion 11 3 4 13 179.92727 -0.00000
83 Torsion 13 4 5 14 0.11462 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.64604E-07
Largest S eigenvalue : 7.22230E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
5.65D-07 1.24D-06 3.47D-06 5.18D-06 7.22D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 274.9
Time prior to 1st pass: 274.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4902638743 -1.12D+03 1.26D-04 5.81D-04 279.9
d= 0,ls=0.0,diis 2 -535.4903347074 -7.08D-05 1.97D-05 2.96D-05 284.8
d= 0,ls=0.0,diis 3 -535.4903316630 3.04D-06 1.12D-05 6.13D-05 289.8
d= 0,ls=0.0,diis 4 -535.4903373689 -5.71D-06 2.99D-06 2.73D-06 294.7
d= 0,ls=0.0,diis 5 -535.4903375725 -2.04D-07 1.10D-06 7.70D-07 299.6
Total DFT energy = -535.490337572524
One electron energy = -1880.382733586558
Coulomb energy = 836.113188396879
Exchange-Corr. energy = -72.239415521983
Nuclear repulsion energy = 581.018623139138
Numeric. integr. density = 79.999981981127
Total iterative time = 24.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019187D+01
MO Center= 1.0D-01, 1.8D+00, 2.4D-01, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.547558 4 C s 89 0.438552 4 C s
Vector 12 Occ=2.000000D+00 E=-1.096241D+00
MO Center= 1.0D+00, -7.2D-01, -1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.456408 7 O s 184 0.311980 7 O s
238 0.205084 9 O s 176 -0.154946 7 O s
Vector 13 Occ=2.000000D+00 E=-1.072629D+00
MO Center= 2.1D-01, -1.8D+00, -7.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.461158 9 O s 242 0.321258 9 O s
180 -0.222563 7 O s 184 -0.180107 7 O s
213 0.162494 8 C s 234 -0.155837 9 O s
Vector 14 Occ=2.000000D+00 E=-1.045979D+00
MO Center= -1.2D+00, 2.4D+00, 2.5D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483244 1 O s 10 0.316176 1 O s
35 0.214194 2 C s 2 -0.164903 1 O s
Vector 15 Occ=2.000000D+00 E=-8.778512D-01
MO Center= 3.6D-02, 4.3D-01, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221085 3 C s 296 0.217833 11 C s
93 0.207347 4 C s 122 0.197451 5 C s
209 0.175617 8 C s 151 0.172654 6 C s
Vector 16 Occ=2.000000D+00 E=-7.817534D-01
MO Center= 1.1D-01, -4.2D-01, -2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.264626 8 C s 93 -0.235834 4 C s
267 -0.201655 10 C s 122 -0.186637 5 C s
296 0.158856 11 C s
Vector 17 Occ=2.000000D+00 E=-7.777561D-01
MO Center= -1.0D-03, 5.6D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.265295 3 C s 151 -0.246265 6 C s
122 -0.223080 5 C s 296 0.188109 11 C s
Vector 18 Occ=2.000000D+00 E=-7.126088D-01
MO Center= 3.2D-01, -1.4D+00, -9.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.328249 10 C s 93 -0.174302 4 C s
151 0.159406 6 C s
Vector 19 Occ=2.000000D+00 E=-6.656938D-01
MO Center= -8.1D-03, -7.7D-02, 3.9D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.219849 11 C s 35 0.203748 2 C s
151 0.174125 6 C s
Vector 20 Occ=2.000000D+00 E=-6.440230D-01
MO Center= 6.8D-02, 7.5D-01, 6.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229530 4 C s 122 -0.187553 5 C s
35 -0.186531 2 C s
Vector 21 Occ=2.000000D+00 E=-5.807337D-01
MO Center= -1.5D-01, -3.2D-01, 1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.217207 2 C s 209 0.160582 8 C s
Vector 22 Occ=2.000000D+00 E=-5.739751D-01
MO Center= 5.8D-01, -7.3D-02, -9.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.208064 7 O pz 187 0.150785 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.338601D-01
MO Center= -9.3D-02, 8.6D-02, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.124209 9 O py 38 0.119783 2 C pz
321 0.111870 12 H s
Vector 24 Occ=2.000000D+00 E=-5.089926D-01
MO Center= -7.1D-02, -5.1D-01, -7.8D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.160785 9 O py
Vector 25 Occ=2.000000D+00 E=-4.914105D-01
MO Center= -8.4D-02, 6.7D-01, 2.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.175490 3 C s 130 -0.154460 5 C s
Vector 26 Occ=2.000000D+00 E=-4.824941D-01
MO Center= 3.1D-01, -2.1D+00, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.188015 9 O px 268 0.181662 10 C px
243 0.160740 9 O px
Vector 27 Occ=2.000000D+00 E=-4.588249D-01
MO Center= -5.3D-02, 7.1D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.137126 6 C s 182 0.132295 7 O py
299 0.126689 11 C pz 184 -0.125530 7 O s
Vector 28 Occ=2.000000D+00 E=-4.488695D-01
MO Center= -9.9D-02, 5.7D-01, 3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.137071 7 O py
Vector 29 Occ=2.000000D+00 E=-4.439932D-01
MO Center= -2.0D-01, -6.0D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 -0.186390 10 C py 8 0.179641 1 O py
10 0.160996 1 O s
Vector 30 Occ=2.000000D+00 E=-4.334092D-01
MO Center= 6.4D-01, -6.9D-01, -1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.206852 7 O px 185 0.180640 7 O px
152 0.154483 6 C px
Vector 31 Occ=2.000000D+00 E=-4.212801D-01
MO Center= -1.5D-01, 1.4D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.230992 3 C s 8 -0.193522 1 O py
182 0.169375 7 O py 37 0.150033 2 C py
Vector 32 Occ=2.000000D+00 E=-4.058039D-01
MO Center= -6.3D-01, 1.5D+00, 1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.217370 1 O px 36 0.186901 2 C px
11 0.180353 1 O px
Vector 33 Occ=2.000000D+00 E=-3.944892D-01
MO Center= 2.4D-01, 2.8D-01, -3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.188511 7 O py 186 0.154967 7 O py
96 -0.152862 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.841000D-01
MO Center= -3.6D-02, 6.4D-01, 2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.195546 4 C py 66 -0.172804 3 C py
298 0.164181 11 C py
Vector 35 Occ=2.000000D+00 E=-3.724649D-01
MO Center= 1.2D-01, -8.6D-01, -4.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.169677 7 O px 185 0.154963 7 O px
239 -0.154934 9 O px
Vector 36 Occ=2.000000D+00 E=-3.426927D-01
MO Center= 1.6D-01, -1.9D+00, -7.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.215498 9 O pz 245 0.199324 9 O pz
242 0.166500 9 O s
Vector 37 Occ=2.000000D+00 E=-3.334311D-01
MO Center= 3.2D-02, 1.7D-01, -4.3D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.185148 9 O px 243 0.172255 9 O px
94 -0.155495 4 C px
Vector 38 Occ=2.000000D+00 E=-2.652135D-01
MO Center= 5.5D-02, 4.9D-01, 3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.190850 5 C px 297 -0.183133 11 C px
127 0.163993 5 C px 301 -0.156459 11 C px
Vector 39 Occ=2.000000D+00 E=-2.615916D-01
MO Center= -1.2D+00, 2.2D+00, 2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.319555 1 O pz 13 0.298211 1 O pz
5 0.221320 1 O pz 7 -0.198200 1 O px
11 -0.183682 1 O px 43 0.183958 2 C s
322 -0.166583 12 H s
Vector 40 Occ=2.000000D+00 E=-2.322779D-01
MO Center= 1.6D-01, -3.2D-01, -3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.195223 9 O px 243 0.191106 9 O px
210 -0.156407 8 C px
Vector 41 Occ=0.000000D+00 E=-6.662176D-02
MO Center= -5.4D-01, 1.2D+00, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.276214 2 C px 156 0.215300 6 C px
36 0.203994 2 C px 11 -0.202528 1 O px
102 -0.192536 4 C px 7 -0.187539 1 O px
73 0.176529 3 C px 42 0.163881 2 C pz
152 0.159576 6 C px 301 -0.157028 11 C px
Vector 42 Occ=0.000000D+00 E=-2.879933D-02
MO Center= 1.0D-01, 5.0D-01, -7.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.507296 5 C px 305 0.464002 11 C px
218 -0.344124 8 C px 102 -0.303244 4 C px
307 0.301957 11 C pz 127 0.285653 5 C px
220 -0.263374 8 C pz 214 -0.247635 8 C px
301 0.247131 11 C px 98 -0.239329 4 C px
Vector 43 Occ=0.000000D+00 E=-2.455993D-02
MO Center= 1.8D+00, 3.6D-01, -3.0D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.815473 10 C s 343 -1.722150 14 H s
43 1.447288 2 C s 133 -1.140586 5 C pz
353 -1.089676 15 H s 75 -1.037501 3 C pz
219 0.846325 8 C py 131 0.750363 5 C px
73 0.648177 3 C px 132 0.582303 5 C py
Vector 44 Occ=0.000000D+00 E=-3.099139D-03
MO Center= 2.9D-01, -2.6D+00, -1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.534699 10 C s 43 2.252830 2 C s
393 -1.637630 19 H s 363 -1.402778 16 H s
383 -1.309636 18 H s 130 -1.263875 5 C s
373 -1.254685 17 H s 343 1.231971 14 H s
75 -1.132617 3 C pz 159 -1.105941 6 C s
Vector 45 Occ=0.000000D+00 E= 5.723371D-03
MO Center= -5.2D-01, 4.7D-01, 9.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -2.335826 14 H s 72 2.293531 3 C s
43 2.176399 2 C s 393 -2.110057 19 H s
323 -2.047062 12 H s 133 -1.969732 5 C pz
306 -1.529204 11 C py 75 -1.435852 3 C pz
162 1.373582 6 C pz 130 -1.317204 5 C s
Vector 46 Occ=0.000000D+00 E= 1.647965D-02
MO Center= 3.0D-01, 2.5D-01, -5.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.919530 5 C s 275 2.930974 10 C s
333 -2.386385 13 H s 43 -2.090164 2 C s
72 -1.959416 3 C s 393 1.936968 19 H s
343 -1.823939 14 H s 104 1.528066 4 C pz
103 1.473975 4 C py 306 1.235694 11 C py
Vector 47 Occ=0.000000D+00 E= 2.201762D-02
MO Center= 3.2D-01, -8.4D-01, -7.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -2.332549 18 H s 373 2.295522 17 H s
73 -0.678770 3 C px 276 -0.664679 10 C px
75 -0.484723 3 C pz 44 0.474795 2 C px
305 0.452612 11 C px 278 -0.423248 10 C pz
131 0.367063 5 C px 46 0.302036 2 C pz
Vector 48 Occ=0.000000D+00 E= 2.700573D-02
MO Center= -3.0D-01, -1.7D+00, 6.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.676116 3 C s 130 -4.154929 5 C s
43 -3.569425 2 C s 323 2.916188 12 H s
101 -2.394125 4 C s 162 2.048537 6 C pz
104 -1.986154 4 C pz 275 -1.892770 10 C s
393 -1.709845 19 H s 159 1.619858 6 C s
Vector 49 Occ=0.000000D+00 E= 2.849329D-02
MO Center= 1.5D-02, -1.7D+00, -4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.058418 5 C s 363 -3.898798 16 H s
103 -2.715789 4 C py 333 2.651938 13 H s
275 -2.364167 10 C s 277 -2.334521 10 C py
72 -2.308494 3 C s 383 1.968385 18 H s
373 1.918178 17 H s 43 -1.845483 2 C s
Vector 50 Occ=0.000000D+00 E= 3.828006D-02
MO Center= 1.9D-01, -8.6D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 2.392683 17 H s 383 -2.338193 18 H s
73 0.843622 3 C px 75 0.734702 3 C pz
44 -0.673266 2 C px 276 -0.611529 10 C px
102 -0.600925 4 C px 46 -0.338092 2 C pz
305 -0.319344 11 C px 278 -0.278368 10 C pz
Vector 51 Occ=0.000000D+00 E= 4.708431D-02
MO Center= -2.7D-01, 5.1D-01, 5.4D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.055720 3 C s 343 -4.095678 14 H s
333 3.498070 13 H s 363 3.198096 16 H s
393 -3.210186 19 H s 103 -2.600775 4 C py
130 -2.226328 5 C s 133 -2.180611 5 C pz
307 1.949422 11 C pz 373 -1.894601 17 H s
Vector 52 Occ=0.000000D+00 E= 5.770150D-02
MO Center= -4.8D-02, 6.3D-01, 2.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.664526 14 H s 333 -4.794024 13 H s
132 -4.725798 5 C py 393 -4.228990 19 H s
323 3.509986 12 H s 75 -3.295832 3 C pz
103 3.201311 4 C py 130 -3.171687 5 C s
101 3.138502 4 C s 219 -2.901171 8 C py
Vector 53 Occ=0.000000D+00 E= 6.041217D-02
MO Center= -4.9D-01, 4.2D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.835861 3 C px 373 1.621552 17 H s
305 -1.372570 11 C px 383 -1.358926 18 H s
102 -1.112698 4 C px 104 -0.991399 4 C pz
44 -0.980828 2 C px 276 -0.963846 10 C px
75 0.891605 3 C pz 72 0.861359 3 C s
Vector 54 Occ=0.000000D+00 E= 6.737417D-02
MO Center= 9.9D-02, -4.6D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.186752 3 C s 130 -9.914908 5 C s
43 -8.322400 2 C s 101 -7.094133 4 C s
159 5.267721 6 C s 74 4.192732 3 C py
104 -3.319637 4 C pz 217 -2.992174 8 C s
219 2.695837 8 C py 393 -2.585557 19 H s
Vector 55 Occ=0.000000D+00 E= 6.967711D-02
MO Center= 2.3D-01, 1.4D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.242644 3 C s 130 -2.232864 5 C s
43 -1.407225 2 C s 101 -1.349725 4 C s
276 -1.212842 10 C px 131 1.191677 5 C px
305 -1.116177 11 C px 373 0.898929 17 H s
104 -0.892034 4 C pz 159 0.842909 6 C s
Vector 56 Occ=0.000000D+00 E= 8.338698D-02
MO Center= 1.8D+00, 6.5D-01, -2.9D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.694770 2 C s 75 -13.787046 3 C pz
159 -13.031399 6 C s 133 -10.094202 5 C pz
101 9.480708 4 C s 73 7.929685 3 C px
130 -6.834859 5 C s 343 -5.915697 14 H s
131 5.737575 5 C px 217 5.247701 8 C s
Vector 57 Occ=0.000000D+00 E= 8.701136D-02
MO Center= -2.9D-01, 1.1D+00, 7.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.321011 2 C s 159 -6.071916 6 C s
101 5.179189 4 C s 72 -4.439233 3 C s
333 -4.006582 13 H s 306 3.478035 11 C py
74 -3.406594 3 C py 75 -3.098955 3 C pz
132 -3.005693 5 C py 219 -3.011766 8 C py
Vector 58 Occ=0.000000D+00 E= 9.544145D-02
MO Center= -4.5D-02, -1.3D+00, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 3.594663 17 H s 383 -3.591643 18 H s
276 -2.741468 10 C px 278 -1.387906 10 C pz
160 1.194347 6 C px 133 -1.172318 5 C pz
131 -1.089459 5 C px 44 0.948583 2 C px
162 0.868032 6 C pz 382 -0.854955 18 H s
Vector 59 Occ=0.000000D+00 E= 1.051531D-01
MO Center= -1.0D-01, -2.5D-01, 4.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.619349 2 C s 130 -9.198907 5 C s
75 -8.789265 3 C pz 133 -7.829758 5 C pz
159 -7.501108 6 C s 393 -7.183054 19 H s
306 -5.711659 11 C py 343 -5.734233 14 H s
73 5.194715 3 C px 131 4.787540 5 C px
Vector 60 Occ=0.000000D+00 E= 1.072449D-01
MO Center= 6.4D-02, -6.6D-02, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.149891 2 C s 130 -4.163458 5 C s
133 -3.485862 5 C pz 73 3.318147 3 C px
75 -3.301170 3 C pz 159 -2.982647 6 C s
104 -2.915699 4 C pz 393 -2.837375 19 H s
162 2.585211 6 C pz 275 -2.495503 10 C s
Vector 61 Occ=0.000000D+00 E= 1.113087D-01
MO Center= 4.5D-01, -5.4D-01, -9.2D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.574985 2 C s 72 -10.728461 3 C s
159 -10.723740 6 C s 275 7.918409 10 C s
75 -6.701600 3 C pz 101 5.810954 4 C s
132 -4.760175 5 C py 393 -4.630774 19 H s
161 -4.395468 6 C py 343 4.249096 14 H s
Vector 62 Occ=0.000000D+00 E= 1.138457D-01
MO Center= -1.6D-01, -9.0D-01, 2.0D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.151102 10 C s 72 9.863559 3 C s
159 8.340809 6 C s 43 -7.413592 2 C s
219 6.591512 8 C py 132 4.845045 5 C py
46 4.423102 2 C pz 74 4.383035 3 C py
323 -3.999062 12 H s 101 -3.915648 4 C s
Vector 63 Occ=0.000000D+00 E= 1.164304D-01
MO Center= 2.4D-01, 2.3D-01, -4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.985794 10 C s 219 8.627668 8 C py
307 -5.768521 11 C pz 220 5.197286 8 C pz
277 4.725282 10 C py 75 4.458173 3 C pz
132 3.913375 5 C py 101 -3.873522 4 C s
333 -3.681545 13 H s 393 3.587642 19 H s
Vector 64 Occ=0.000000D+00 E= 1.232319D-01
MO Center= -1.3D-01, -5.2D-01, -1.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.239458 3 C s 43 -23.117531 2 C s
159 15.510039 6 C s 130 -11.938618 5 C s
101 -10.417986 4 C s 219 -9.993509 8 C py
162 7.038509 6 C pz 161 5.644234 6 C py
46 5.486896 2 C pz 74 5.133583 3 C py
Vector 65 Occ=0.000000D+00 E= 1.292433D-01
MO Center= -4.5D-01, -1.4D+00, 4.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.699515 3 C s 130 -12.303725 5 C s
43 6.235965 2 C s 275 -5.996605 10 C s
323 -5.625389 12 H s 74 5.552952 3 C py
104 -5.087591 4 C pz 306 -4.659856 11 C py
75 -3.979921 3 C pz 363 3.853595 16 H s
Vector 66 Occ=0.000000D+00 E= 1.305241D-01
MO Center= -1.5D-01, 8.4D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.402721 3 C s 130 -2.600631 5 C s
104 -2.210311 4 C pz 383 2.147879 18 H s
131 2.127137 5 C px 373 -2.030392 17 H s
276 1.828948 10 C px 75 -1.359169 3 C pz
218 -1.265849 8 C px 46 1.234933 2 C pz
Vector 67 Occ=0.000000D+00 E= 1.387123D-01
MO Center= -1.2D-01, -1.8D+00, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.194276 3 C s 363 -7.486754 16 H s
159 6.011109 6 C s 74 5.515952 3 C py
277 -5.032956 10 C py 43 -4.850931 2 C s
101 -3.514969 4 C s 373 3.145456 17 H s
383 3.111464 18 H s 306 -3.015844 11 C py
Vector 68 Occ=0.000000D+00 E= 1.423483D-01
MO Center= -1.6D-01, -1.2D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 3.372804 11 C px 218 -2.909222 8 C px
373 2.719619 17 H s 383 -2.644568 18 H s
307 2.370922 11 C pz 220 -2.143947 8 C pz
75 -1.930471 3 C pz 73 -1.777603 3 C px
43 1.673735 2 C s 72 -1.556069 3 C s
Vector 69 Occ=0.000000D+00 E= 1.458745D-01
MO Center= -6.1D-01, -3.1D-01, 9.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.431021 2 C s 159 -12.045108 6 C s
75 -10.072374 3 C pz 101 8.390236 4 C s
130 -8.054295 5 C s 46 -7.801295 2 C pz
104 -7.811144 4 C pz 132 -6.977832 5 C py
323 6.881018 12 H s 72 -6.048516 3 C s
Vector 70 Occ=0.000000D+00 E= 1.495948D-01
MO Center= 8.6D-02, 1.3D+00, 6.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.687585 2 C s 103 9.027288 4 C py
159 -8.323063 6 C s 72 -8.211385 3 C s
333 -8.195378 13 H s 101 7.983180 4 C s
132 -6.755438 5 C py 75 -5.220701 3 C pz
323 -3.722111 12 H s 162 3.607777 6 C pz
Vector 71 Occ=0.000000D+00 E= 1.553858D-01
MO Center= 6.2D-01, 1.2D+00, -6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.013930 4 C py 343 8.930518 14 H s
130 -8.311607 5 C s 132 -8.220817 5 C py
333 -7.428089 13 H s 43 5.626181 2 C s
162 -5.238538 6 C pz 275 -5.012867 10 C s
102 4.495818 4 C px 104 -4.343316 4 C pz
Vector 72 Occ=0.000000D+00 E= 1.605026D-01
MO Center= 2.3D-01, 1.4D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.288370 6 C px 162 3.752218 6 C pz
75 -3.634310 3 C pz 373 -3.623710 17 H s
133 -3.596359 5 C pz 73 -3.357617 3 C px
102 3.190852 4 C px 383 3.149277 18 H s
131 -3.021613 5 C px 218 -2.844407 8 C px
Vector 73 Occ=0.000000D+00 E= 1.621918D-01
MO Center= -7.7D-01, -7.8D-01, 1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.859068 3 C s 130 -15.029039 5 C s
393 -10.497386 19 H s 43 -9.766424 2 C s
101 -8.852154 4 C s 74 7.385254 3 C py
323 7.008613 12 H s 159 6.962740 6 C s
306 -6.766276 11 C py 104 -6.587140 4 C pz
Vector 74 Occ=0.000000D+00 E= 1.667508D-01
MO Center= 9.7D-02, -6.1D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.833129 3 C s 73 4.641266 3 C px
130 -3.578384 5 C s 104 -2.898883 4 C pz
75 2.609989 3 C pz 305 -2.495546 11 C px
101 -2.307211 4 C s 43 -2.058643 2 C s
159 1.793819 6 C s 382 1.490778 18 H s
Vector 75 Occ=0.000000D+00 E= 1.715442D-01
MO Center= 3.4D-01, -3.2D-01, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.648049 3 C s 130 -29.333237 5 C s
104 -16.465302 4 C pz 102 10.534978 4 C px
75 -10.390267 3 C pz 133 -6.928978 5 C pz
73 6.759565 3 C px 307 6.732858 11 C pz
132 -6.546185 5 C py 220 -5.637371 8 C pz
Vector 76 Occ=0.000000D+00 E= 1.789093D-01
MO Center= 5.8D-02, -9.6D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.421137 8 C px 160 -4.561914 6 C px
373 4.205340 17 H s 383 -4.009786 18 H s
305 -3.574988 11 C px 131 3.061948 5 C px
276 -2.994698 10 C px 220 2.844307 8 C pz
130 -2.726566 5 C s 43 2.690072 2 C s
Vector 77 Occ=0.000000D+00 E= 1.841088D-01
MO Center= -3.4D-01, 6.0D-01, 6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.902266 2 C s 130 -18.351286 5 C s
104 -12.330416 4 C pz 159 -11.561607 6 C s
75 -11.199349 3 C pz 133 -10.036480 5 C pz
72 8.195023 3 C s 102 7.141554 4 C px
73 6.936783 3 C px 333 6.460270 13 H s
Vector 78 Occ=0.000000D+00 E= 1.929353D-01
MO Center= -1.0D-01, -4.7D-02, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.222297 3 C s 43 -23.302971 2 C s
130 -19.749467 5 C s 101 -15.119918 4 C s
159 15.079726 6 C s 74 10.611749 3 C py
46 7.794999 2 C pz 217 -6.290601 8 C s
104 -4.647351 4 C pz 393 4.584271 19 H s
Vector 79 Occ=0.000000D+00 E= 1.955441D-01
MO Center= 4.1D-01, -3.4D-01, -7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 5.321035 3 C px 131 4.736568 5 C px
43 4.435168 2 C s 160 -4.239913 6 C px
218 4.243102 8 C px 305 -3.883086 11 C px
104 -3.583943 4 C pz 102 -3.325387 4 C px
159 -2.526730 6 C s 162 -2.350613 6 C pz
Vector 80 Occ=0.000000D+00 E= 1.995723D-01
MO Center= 4.0D-02, 5.4D-01, 4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.787520 3 C s 43 -21.758973 2 C s
159 14.919667 6 C s 101 -11.986594 4 C s
161 9.227033 6 C py 75 8.688501 3 C pz
130 -8.145191 5 C s 46 6.076045 2 C pz
217 -5.470992 8 C s 103 5.006603 4 C py
Vector 81 Occ=0.000000D+00 E= 2.055864D-01
MO Center= 5.8D-01, -9.8D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.335813 3 C s 130 -33.894777 5 C s
219 15.977634 8 C py 74 15.288689 3 C py
133 -14.054394 5 C pz 101 -13.774183 4 C s
104 -12.689848 4 C pz 162 11.069115 6 C pz
275 10.167279 10 C s 306 -9.095438 11 C py
Vector 82 Occ=0.000000D+00 E= 2.243776D-01
MO Center= -4.2D-02, -4.0D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.290780 2 C s 159 -14.919106 6 C s
72 -10.994788 3 C s 132 -10.020546 5 C py
104 -9.713300 4 C pz 219 -7.693047 8 C py
46 -6.768336 2 C pz 130 -6.424859 5 C s
102 6.368449 4 C px 101 5.656954 4 C s
Vector 83 Occ=0.000000D+00 E= 2.359918D-01
MO Center= 6.6D-02, 2.3D-02, -6.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.049210 3 C s 130 -18.502928 5 C s
275 -10.173998 10 C s 104 -9.230038 4 C pz
219 -7.659380 8 C py 75 -7.593813 3 C pz
102 5.806123 4 C px 73 5.408046 3 C px
213 4.773944 8 C s 133 -4.447311 5 C pz
Vector 84 Occ=0.000000D+00 E= 2.433866D-01
MO Center= 5.4D-01, 1.6D-01, -9.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.575009 2 C s 75 -20.115885 3 C pz
130 -19.413580 5 C s 159 -19.314370 6 C s
133 -13.510608 5 C pz 73 11.368729 3 C px
101 10.980622 4 C s 104 -10.918792 4 C pz
132 -9.341666 5 C py 275 -7.971138 10 C s
Vector 85 Occ=0.000000D+00 E= 2.467432D-01
MO Center= -1.9D-01, 3.0D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -57.016461 5 C s 72 52.940101 3 C s
104 -30.170965 4 C pz 102 19.637064 4 C px
75 -18.006803 3 C pz 132 -15.858246 5 C py
43 14.729553 2 C s 133 -12.163416 5 C pz
73 11.511619 3 C px 74 11.277499 3 C py
Vector 86 Occ=0.000000D+00 E= 2.530079D-01
MO Center= 3.8D-01, -7.8D-02, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 8.713240 8 C py 73 -7.810216 3 C px
130 6.921690 5 C s 43 -6.394374 2 C s
132 6.146687 5 C py 159 6.110186 6 C s
306 -5.861198 11 C py 160 5.141658 6 C px
131 -4.624304 5 C px 75 4.435334 3 C pz
Vector 87 Occ=0.000000D+00 E= 2.557514D-01
MO Center= 1.8D-01, 2.0D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 14.044325 8 C py 306 -9.739223 11 C py
103 -5.649336 4 C py 101 -5.328403 4 C s
220 5.344407 8 C pz 104 -4.952129 4 C pz
393 -4.696374 19 H s 162 -4.488099 6 C pz
74 4.368736 3 C py 132 4.326608 5 C py
Vector 88 Occ=0.000000D+00 E= 2.610468D-01
MO Center= 2.1D-02, 4.0D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.622536 3 C s 43 -20.282393 2 C s
130 -19.605433 5 C s 101 -17.597696 4 C s
159 17.456836 6 C s 275 15.617926 10 C s
74 13.303189 3 C py 219 10.720305 8 C py
162 9.381156 6 C pz 161 8.248437 6 C py
Vector 89 Occ=0.000000D+00 E= 2.679897D-01
MO Center= -3.4D-01, 6.7D-01, 7.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 79.858998 2 C s 159 -51.627289 6 C s
72 -50.174134 3 C s 75 -34.305069 3 C pz
101 34.206519 4 C s 132 -19.862532 5 C py
73 18.667777 3 C px 46 -12.827648 2 C pz
161 -12.624840 6 C py 74 -12.361326 3 C py
Vector 90 Occ=0.000000D+00 E= 2.752549D-01
MO Center= 6.2D-01, 1.6D-02, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.146457 2 C s 159 -21.648790 6 C s
75 -19.836682 3 C pz 130 -15.877590 5 C s
133 -15.282012 5 C pz 73 11.370350 3 C px
101 10.371023 4 C s 104 -9.795288 4 C pz
131 8.657187 5 C px 343 -6.540649 14 H s
Vector 91 Occ=0.000000D+00 E= 2.837563D-01
MO Center= -6.8D-01, 1.8D+00, 1.6D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.652105 3 C s 130 -7.299632 5 C s
305 -4.120593 11 C px 75 -4.065370 3 C pz
218 3.960491 8 C px 104 -3.739485 4 C pz
160 -3.312389 6 C px 73 3.156354 3 C px
219 -3.077504 8 C py 43 2.659743 2 C s
Vector 92 Occ=0.000000D+00 E= 2.892453D-01
MO Center= -6.8D-01, 4.7D-01, 1.3D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.998426 5 C s 43 -21.629153 2 C s
72 -19.998002 3 C s 75 19.147134 3 C pz
104 14.038782 4 C pz 132 12.646970 5 C py
159 12.362062 6 C s 73 -11.601727 3 C px
133 10.359351 5 C pz 219 9.696188 8 C py
Vector 93 Occ=0.000000D+00 E= 2.902669D-01
MO Center= 1.0D-01, 6.2D-01, 4.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.652121 3 C s 130 -23.459689 5 C s
275 -16.741166 10 C s 219 -16.640193 8 C py
104 -13.824952 4 C pz 75 -12.304803 3 C pz
133 -11.734661 5 C pz 220 -11.773579 8 C pz
307 10.584042 11 C pz 162 8.441148 6 C pz
Vector 94 Occ=0.000000D+00 E= 2.994324D-01
MO Center= -2.7D-04, -5.5D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.880454 5 C s 72 -24.235544 3 C s
75 20.886500 3 C pz 104 18.812346 4 C pz
43 -18.048525 2 C s 159 13.706129 6 C s
73 -12.556848 3 C px 275 -11.910628 10 C s
307 -11.806178 11 C pz 102 -11.417367 4 C px
Vector 95 Occ=0.000000D+00 E= 3.037553D-01
MO Center= 1.1D-01, -7.0D-03, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.564895 5 C s 43 -18.257465 2 C s
104 16.720957 4 C pz 132 16.632260 5 C py
75 10.998485 3 C pz 102 -10.945292 4 C px
72 -10.852811 3 C s 159 10.577619 6 C s
275 9.420274 10 C s 46 7.443448 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.149770D-01
MO Center= 1.7D-02, -1.9D+00, -5.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.423991 3 C s 218 5.021016 8 C px
160 -4.560000 6 C px 247 -2.906064 9 O px
43 -2.350675 2 C s 130 -2.346677 5 C s
220 2.357949 8 C pz 373 -2.152870 17 H s
131 2.062556 5 C px 101 -1.815695 4 C s
Vector 97 Occ=0.000000D+00 E= 3.261317D-01
MO Center= 1.7D-01, 4.0D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.667034 2 C s 72 -22.385928 3 C s
159 -22.465769 6 C s 75 -14.811073 3 C pz
101 13.569121 4 C s 133 -10.438202 5 C pz
161 -9.431905 6 C py 188 9.045453 7 O s
103 -8.828340 4 C py 73 8.490019 3 C px
Vector 98 Occ=0.000000D+00 E= 3.310450D-01
MO Center= -2.8D-01, 2.1D-01, 5.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 67.200258 3 C s 130 -47.452281 5 C s
104 -24.594575 4 C pz 74 19.552670 3 C py
101 -19.488735 4 C s 102 15.135305 4 C px
275 -10.608320 10 C s 159 10.524274 6 C s
161 9.120119 6 C py 43 -8.295967 2 C s
Vector 99 Occ=0.000000D+00 E= 3.407332D-01
MO Center= 1.1D-01, 4.8D-01, -1.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.673713 2 C s 103 6.455426 4 C py
133 -6.091030 5 C pz 246 -5.560575 9 O s
126 5.489798 5 C s 333 -4.743645 13 H s
130 -4.658841 5 C s 343 -4.076674 14 H s
307 -4.007658 11 C pz 217 3.861213 8 C s
Vector 100 Occ=0.000000D+00 E= 3.502533D-01
MO Center= 2.3D-01, -9.0D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.682099 2 C s 219 -11.059507 8 C py
132 -10.480067 5 C py 159 -9.422361 6 C s
130 -8.904633 5 C s 306 8.112579 11 C py
104 -7.294888 4 C pz 103 6.674401 4 C py
74 -6.490867 3 C py 101 6.405909 4 C s
Vector 101 Occ=0.000000D+00 E= 3.601389D-01
MO Center= -3.5D-01, 3.9D-01, 7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.608718 3 C s 159 28.691029 6 C s
43 -28.288974 2 C s 74 22.908566 3 C py
101 -22.989179 4 C s 130 -20.169812 5 C s
219 14.137591 8 C py 306 -12.991449 11 C py
75 10.878671 3 C pz 217 -10.443581 8 C s
Vector 102 Occ=0.000000D+00 E= 3.604714D-01
MO Center= -3.1D-01, -1.7D-01, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.799197 4 C py 306 10.618915 11 C py
246 8.792327 9 O s 333 -8.681627 13 H s
393 8.653741 19 H s 43 -7.141684 2 C s
343 7.024168 14 H s 133 6.498296 5 C pz
132 -6.269972 5 C py 75 5.617574 3 C pz
Vector 103 Occ=0.000000D+00 E= 3.648856D-01
MO Center= -8.3D-02, 2.9D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.457900 5 C s 72 11.122293 3 C s
104 -8.363328 4 C pz 75 -7.757886 3 C pz
43 7.243980 2 C s 307 6.957590 11 C pz
246 -5.759839 9 O s 393 -5.036858 19 H s
73 4.776390 3 C px 220 -4.705446 8 C pz
Vector 104 Occ=0.000000D+00 E= 3.733469D-01
MO Center= 1.6D-01, 3.0D-02, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.779469 2 C s 159 -32.647962 6 C s
72 -27.182191 3 C s 75 -20.150444 3 C pz
101 18.316868 4 C s 162 -13.239436 6 C pz
73 11.047956 3 C px 104 -10.805107 4 C pz
130 -10.574458 5 C s 132 -9.991944 5 C py
Vector 105 Occ=0.000000D+00 E= 3.860627D-01
MO Center= -4.2D-01, 1.3D+00, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.869119 3 C s 43 -14.779695 2 C s
159 14.444318 6 C s 74 13.002267 3 C py
101 -12.025681 4 C s 130 -9.717906 5 C s
162 7.837318 6 C pz 75 7.607715 3 C pz
219 6.450602 8 C py 306 -6.438647 11 C py
Vector 106 Occ=0.000000D+00 E= 3.902225D-01
MO Center= -7.7D-02, -4.8D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.226035 3 C s 130 -23.919774 5 C s
74 10.440038 3 C py 104 -9.314984 4 C pz
103 8.103735 4 C py 101 -7.150932 4 C s
102 6.682384 4 C px 188 6.591056 7 O s
162 5.946446 6 C pz 132 -5.837014 5 C py
Vector 107 Occ=0.000000D+00 E= 4.121986D-01
MO Center= 8.4D-02, -6.1D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 13.578980 8 C py 72 13.077294 3 C s
159 9.941598 6 C s 275 9.380614 10 C s
101 -9.109725 4 C s 306 -8.447137 11 C py
74 8.026324 3 C py 220 6.073298 8 C pz
130 -5.814305 5 C s 43 -5.782719 2 C s
Vector 108 Occ=0.000000D+00 E= 4.328145D-01
MO Center= 3.4D-01, -2.8D+00, -1.3D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 2.259581 6 C px 218 -2.230699 8 C px
372 -1.907792 17 H s 219 1.898018 8 C py
276 1.788366 10 C px 382 1.693967 18 H s
306 -1.439733 11 C py 373 -1.353718 17 H s
383 1.205250 18 H s 371 1.090532 17 H s
Vector 109 Occ=0.000000D+00 E= 4.379861D-01
MO Center= -1.9D-01, 8.1D-01, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -15.667261 3 C pz 43 15.347797 2 C s
130 -15.027782 5 C s 159 -13.404849 6 C s
104 -9.320980 4 C pz 300 -8.585719 11 C s
73 8.462308 3 C px 133 -7.022763 5 C pz
306 7.000816 11 C py 307 6.979231 11 C pz
Vector 110 Occ=0.000000D+00 E= 4.471079D-01
MO Center= 1.5D-01, 2.7D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.224295 2 C s 159 -22.724945 6 C s
75 -16.954698 3 C pz 72 -13.523949 3 C s
101 12.419673 4 C s 188 11.299904 7 O s
73 9.469749 3 C px 130 -8.574467 5 C s
133 -7.814442 5 C pz 97 -7.678648 4 C s
Vector 111 Occ=0.000000D+00 E= 4.634641D-01
MO Center= -6.7D-02, 1.3D+00, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.906913 3 C s 130 -20.197691 5 C s
101 -9.667598 4 C s 104 -6.817485 4 C pz
43 -6.507081 2 C s 219 6.188398 8 C py
74 6.090034 3 C py 275 5.791242 10 C s
300 -5.180782 11 C s 14 5.056618 1 O s
Vector 112 Occ=0.000000D+00 E= 4.755261D-01
MO Center= 1.7D-01, 7.8D-01, -5.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.551606 5 C s 43 -1.855212 2 C s
72 -1.582753 3 C s 73 -1.308155 3 C px
104 1.269223 4 C pz 155 1.199435 6 C s
159 1.188347 6 C s 133 1.057700 5 C pz
75 0.967488 3 C pz 132 0.867716 5 C py
Vector 113 Occ=0.000000D+00 E= 4.860528D-01
MO Center= 2.5D-02, 3.0D-01, -5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.005920 2 C s 159 -14.241201 6 C s
72 -12.619405 3 C s 75 -8.984847 3 C pz
219 7.993900 8 C py 39 7.073942 2 C s
130 -5.805125 5 C s 101 5.455085 4 C s
73 5.114272 3 C px 188 5.125645 7 O s
Vector 114 Occ=0.000000D+00 E= 4.885930D-01
MO Center= -9.2D-02, -4.1D-01, 6.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.173776 2 C s 159 -12.294938 6 C s
75 -9.208085 3 C pz 101 8.746787 4 C s
72 -6.531689 3 C s 73 5.073214 3 C px
130 -4.949641 5 C s 132 -4.798239 5 C py
219 -3.951601 8 C py 104 -3.585339 4 C pz
Vector 115 Occ=0.000000D+00 E= 5.024620D-01
MO Center= -3.2D-02, -7.3D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.761719 2 C s 159 -6.755199 6 C s
72 -5.422440 3 C s 75 -4.866631 3 C pz
101 4.845389 4 C s 73 3.391363 3 C px
213 2.988544 8 C s 300 -2.586876 11 C s
133 -2.149177 5 C pz 161 -2.058628 6 C py
center of mass
--------------
x = -0.02093135 y = 0.08543867 z = 0.06037391
moments of inertia (a.u.)
------------------
3031.637802994788 318.477307891171 640.997338267005
318.477307891171 1638.283489859559 -936.535227322160
640.997338267005 -936.535227322160 2085.849876881798
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.729932 0.314699 0.314699 0.100535
1 0 1 0 -0.941770 -1.285477 -1.285477 1.629184
1 0 0 1 -1.503784 -0.916007 -0.916007 0.328230
2 2 0 0 -47.335257 -119.410867 -119.410867 191.486478
2 1 1 0 3.988909 83.161231 83.161231 -162.333554
2 1 0 1 -2.141204 172.722412 172.722412 -347.586028
2 0 2 0 -51.491517 -502.997620 -502.997620 954.503724
2 0 1 1 -6.829712 -250.481321 -250.481321 494.132930
2 0 0 2 -46.762461 -373.964011 -373.964011 701.165560
Line search:
step= 1.00 grad=-2.3D-04 hess= 1.1D-04 energy= -535.490338 mode=accept
new step= 1.00 predicted energy= -535.490338
--------
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 -1.18923867 2.74581083 2.60575377
2 C 6.0000 -1.16118506 1.57125918 2.30725775
3 C 6.0000 -0.51597961 1.01917472 1.10298031
4 C 6.0000 0.13736279 1.84717906 0.18581023
5 C 6.0000 0.72865069 1.28050467 -0.92337479
6 C 6.0000 0.68914931 -0.09808166 -1.15555423
7 O 8.0000 1.29284304 -0.63445175 -2.26238093
8 C 6.0000 0.02981420 -0.93985186 -0.24290314
9 O 8.0000 -0.10879969 -2.29317634 -0.30936421
10 C 6.0000 0.36529031 -3.07658437 -1.40744462
11 C 6.0000 -0.55808969 -0.35251805 0.87450664
12 H 1.0000 -1.64435134 0.81623368 2.95937083
13 H 1.0000 0.17257321 2.91246675 0.35677349
14 H 1.0000 1.24299439 1.90813238 -1.64252302
15 H 1.0000 1.67832430 0.07723139 -2.78473447
16 H 1.0000 0.05234931 -4.09064805 -1.17353090
17 H 1.0000 1.44916647 -3.03969829 -1.48801057
18 H 1.0000 -0.08578081 -2.76508720 -2.34670115
19 H 1.0000 -1.06058965 -1.00845546 1.57330987
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.0186231391
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1005351083 1.6291842902 0.3282304394
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.64604E-07
Largest S eigenvalue : 7.22230E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
5.65D-07 1.24D-06 3.47D-06 5.18D-06 7.22D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 300.0
Time prior to 1st pass: 300.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4903376472 -1.12D+03 5.68D-07 2.01D-08 304.9
d= 0,ls=0.0,diis 2 -535.4903376437 3.53D-09 3.74D-07 5.96D-08 309.9
Total DFT energy = -535.490337643717
One electron energy = -1880.383566474190
Coulomb energy = 836.114019450757
Exchange-Corr. energy = -72.239413759423
Nuclear repulsion energy = 581.018623139138
Numeric. integr. density = 79.999981981302
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019187D+01
MO Center= 9.9D-02, 1.8D+00, 2.4D-01, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.547293 4 C s 89 0.438340 4 C s
Vector 12 Occ=2.000000D+00 E=-1.096239D+00
MO Center= 1.0D+00, -7.2D-01, -1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.456381 7 O s 184 0.311958 7 O s
238 0.205136 9 O s 176 -0.154936 7 O s
Vector 13 Occ=2.000000D+00 E=-1.072632D+00
MO Center= 2.1D-01, -1.8D+00, -7.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.461137 9 O s 242 0.321246 9 O s
180 -0.222613 7 O s 184 -0.180141 7 O s
213 0.162498 8 C s 234 -0.155829 9 O s
Vector 14 Occ=2.000000D+00 E=-1.045992D+00
MO Center= -1.2D+00, 2.4D+00, 2.5D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483246 1 O s 10 0.316175 1 O s
35 0.214193 2 C s 2 -0.164903 1 O s
Vector 15 Occ=2.000000D+00 E=-8.778550D-01
MO Center= 3.6D-02, 4.3D-01, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221083 3 C s 296 0.217833 11 C s
93 0.207346 4 C s 122 0.197448 5 C s
209 0.175621 8 C s 151 0.172656 6 C s
Vector 16 Occ=2.000000D+00 E=-7.817559D-01
MO Center= 1.1D-01, -4.2D-01, -2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.264646 8 C s 93 -0.235841 4 C s
267 -0.201653 10 C s 122 -0.186590 5 C s
296 0.158811 11 C s
Vector 17 Occ=2.000000D+00 E=-7.777578D-01
MO Center= -1.0D-03, 5.6D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.265276 3 C s 151 -0.246254 6 C s
122 -0.223118 5 C s 296 0.188146 11 C s
Vector 18 Occ=2.000000D+00 E=-7.126099D-01
MO Center= 3.2D-01, -1.5D+00, -9.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.328248 10 C s 93 -0.174301 4 C s
151 0.159403 6 C s
Vector 19 Occ=2.000000D+00 E=-6.656951D-01
MO Center= -8.2D-03, -7.7D-02, 4.0D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.219847 11 C s 35 0.203764 2 C s
151 0.174129 6 C s
Vector 20 Occ=2.000000D+00 E=-6.440239D-01
MO Center= 6.8D-02, 7.5D-01, 6.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229530 4 C s 122 -0.187559 5 C s
35 -0.186525 2 C s
Vector 21 Occ=2.000000D+00 E=-5.807365D-01
MO Center= -1.5D-01, -3.2D-01, 1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.217209 2 C s 209 0.160588 8 C s
Vector 22 Occ=2.000000D+00 E=-5.739746D-01
MO Center= 5.8D-01, -7.3D-02, -9.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.208063 7 O pz 187 0.150785 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.338626D-01
MO Center= -9.3D-02, 8.6D-02, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.124214 9 O py 38 0.119791 2 C pz
321 0.111872 12 H s
Vector 24 Occ=2.000000D+00 E=-5.089945D-01
MO Center= -7.1D-02, -5.1D-01, -7.8D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.160783 9 O py
Vector 25 Occ=2.000000D+00 E=-4.914134D-01
MO Center= -8.4D-02, 6.7D-01, 2.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.175493 3 C s 130 -0.154463 5 C s
Vector 26 Occ=2.000000D+00 E=-4.824954D-01
MO Center= 3.1D-01, -2.1D+00, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.188019 9 O px 268 0.181659 10 C px
243 0.160744 9 O px
Vector 27 Occ=2.000000D+00 E=-4.588253D-01
MO Center= -5.3D-02, 7.1D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.137124 6 C s 182 0.132301 7 O py
299 0.126672 11 C pz 184 -0.125535 7 O s
Vector 28 Occ=2.000000D+00 E=-4.488708D-01
MO Center= -9.9D-02, 5.7D-01, 3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.137027 7 O py
Vector 29 Occ=2.000000D+00 E=-4.439963D-01
MO Center= -2.0D-01, -6.0D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 -0.186377 10 C py 8 0.179630 1 O py
10 0.160984 1 O s
Vector 30 Occ=2.000000D+00 E=-4.334092D-01
MO Center= 6.4D-01, -6.9D-01, -1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.206838 7 O px 185 0.180628 7 O px
152 0.154481 6 C px
Vector 31 Occ=2.000000D+00 E=-4.212829D-01
MO Center= -1.5D-01, 1.4D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.230984 3 C s 8 -0.193501 1 O py
182 0.169374 7 O py 37 0.150017 2 C py
Vector 32 Occ=2.000000D+00 E=-4.058093D-01
MO Center= -6.3D-01, 1.5D+00, 1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.217386 1 O px 36 0.186908 2 C px
11 0.180365 1 O px
Vector 33 Occ=2.000000D+00 E=-3.944901D-01
MO Center= 2.4D-01, 2.8D-01, -3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.188525 7 O py 186 0.154980 7 O py
96 -0.152861 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.841002D-01
MO Center= -3.6D-02, 6.4D-01, 2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.195548 4 C py 66 -0.172801 3 C py
298 0.164181 11 C py
Vector 35 Occ=2.000000D+00 E=-3.724670D-01
MO Center= 1.2D-01, -8.6D-01, -4.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.169692 7 O px 185 0.154977 7 O px
239 -0.154932 9 O px
Vector 36 Occ=2.000000D+00 E=-3.426953D-01
MO Center= 1.6D-01, -1.9D+00, -7.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.215492 9 O pz 245 0.199318 9 O pz
242 0.166494 9 O s
Vector 37 Occ=2.000000D+00 E=-3.334337D-01
MO Center= 3.2D-02, 1.7D-01, -4.3D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.185147 9 O px 243 0.172253 9 O px
94 -0.155497 4 C px
Vector 38 Occ=2.000000D+00 E=-2.652144D-01
MO Center= 5.5D-02, 4.9D-01, 3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.190852 5 C px 297 -0.183133 11 C px
127 0.163994 5 C px 301 -0.156458 11 C px
Vector 39 Occ=2.000000D+00 E=-2.615990D-01
MO Center= -1.2D+00, 2.2D+00, 2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.319556 1 O pz 13 0.298210 1 O pz
5 0.221321 1 O pz 7 -0.198196 1 O px
11 -0.183677 1 O px 43 0.183955 2 C s
322 -0.166579 12 H s
Vector 40 Occ=2.000000D+00 E=-2.322804D-01
MO Center= 1.6D-01, -3.2D-01, -3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.195221 9 O px 243 0.191104 9 O px
210 -0.156407 8 C px
Vector 41 Occ=0.000000D+00 E=-6.662614D-02
MO Center= -5.4D-01, 1.2D+00, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.276222 2 C px 156 0.215295 6 C px
36 0.204003 2 C px 11 -0.202531 1 O px
102 -0.192522 4 C px 7 -0.187542 1 O px
73 0.176504 3 C px 42 0.163887 2 C pz
152 0.159573 6 C px 301 -0.157020 11 C px
Vector 42 Occ=0.000000D+00 E=-2.880004D-02
MO Center= 1.0D-01, 5.0D-01, -7.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.507284 5 C px 305 0.463995 11 C px
218 -0.344119 8 C px 102 -0.303242 4 C px
307 0.301946 11 C pz 127 0.285653 5 C px
220 -0.263363 8 C pz 214 -0.247636 8 C px
301 0.247136 11 C px 98 -0.239328 4 C px
Vector 43 Occ=0.000000D+00 E=-2.456081D-02
MO Center= 1.8D+00, 3.6D-01, -3.0D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.815411 10 C s 343 -1.722103 14 H s
43 1.447248 2 C s 133 -1.140545 5 C pz
353 -1.089702 15 H s 75 -1.037466 3 C pz
219 0.846297 8 C py 131 0.750338 5 C px
73 0.648153 3 C px 132 0.582298 5 C py
Vector 44 Occ=0.000000D+00 E=-3.099165D-03
MO Center= 2.9D-01, -2.6D+00, -1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.534749 10 C s 43 2.252885 2 C s
393 -1.637584 19 H s 363 -1.402749 16 H s
383 -1.309662 18 H s 130 -1.263884 5 C s
373 -1.254727 17 H s 343 1.231967 14 H s
75 -1.132653 3 C pz 159 -1.105996 6 C s
Vector 45 Occ=0.000000D+00 E= 5.723586D-03
MO Center= -5.2D-01, 4.7D-01, 9.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -2.335879 14 H s 72 2.293555 3 C s
43 2.176378 2 C s 393 -2.110031 19 H s
323 -2.047097 12 H s 133 -1.969751 5 C pz
306 -1.529220 11 C py 75 -1.435838 3 C pz
162 1.373594 6 C pz 130 -1.317204 5 C s
Vector 46 Occ=0.000000D+00 E= 1.647975D-02
MO Center= 3.0D-01, 2.5D-01, -5.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.919580 5 C s 275 2.930939 10 C s
333 -2.386263 13 H s 43 -2.090256 2 C s
72 -1.959334 3 C s 393 1.936932 19 H s
343 -1.824075 14 H s 104 1.528069 4 C pz
103 1.473886 4 C py 306 1.235669 11 C py
Vector 47 Occ=0.000000D+00 E= 2.201629D-02
MO Center= 3.2D-01, -8.4D-01, -7.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -2.332345 18 H s 373 2.295418 17 H s
73 -0.678799 3 C px 276 -0.664670 10 C px
75 -0.484720 3 C pz 44 0.474805 2 C px
305 0.452592 11 C px 278 -0.423204 10 C pz
131 0.367048 5 C px 46 0.302041 2 C pz
Vector 48 Occ=0.000000D+00 E= 2.700520D-02
MO Center= -3.0D-01, -1.7D+00, 6.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.676307 3 C s 130 -4.155201 5 C s
43 -3.569327 2 C s 323 2.916068 12 H s
101 -2.394145 4 C s 162 2.048645 6 C pz
104 -1.986200 4 C pz 275 -1.892504 10 C s
393 -1.709681 19 H s 159 1.619760 6 C s
Vector 49 Occ=0.000000D+00 E= 2.849317D-02
MO Center= 1.5D-02, -1.7D+00, -4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.057938 5 C s 363 -3.898770 16 H s
103 -2.715769 4 C py 333 2.651939 13 H s
275 -2.364368 10 C s 277 -2.334582 10 C py
72 -2.307808 3 C s 383 1.968463 18 H s
373 1.918123 17 H s 43 -1.845723 2 C s
Vector 50 Occ=0.000000D+00 E= 3.827840D-02
MO Center= 1.9D-01, -8.6D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 2.392796 17 H s 383 -2.338306 18 H s
73 0.843471 3 C px 75 0.734612 3 C pz
44 -0.673162 2 C px 276 -0.611556 10 C px
102 -0.600835 4 C px 46 -0.338038 2 C pz
305 -0.319240 11 C px 278 -0.278386 10 C pz
Vector 51 Occ=0.000000D+00 E= 4.708420D-02
MO Center= -2.7D-01, 5.1D-01, 5.4D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.055828 3 C s 343 -4.095639 14 H s
333 3.498089 13 H s 363 3.198095 16 H s
393 -3.210225 19 H s 103 -2.600796 4 C py
130 -2.226451 5 C s 133 -2.180631 5 C pz
307 1.949459 11 C pz 373 -1.894578 17 H s
Vector 52 Occ=0.000000D+00 E= 5.770165D-02
MO Center= -4.8D-02, 6.3D-01, 2.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.664456 14 H s 333 -4.794050 13 H s
132 -4.725896 5 C py 393 -4.229051 19 H s
323 3.509919 12 H s 75 -3.296116 3 C pz
103 3.201372 4 C py 130 -3.172038 5 C s
101 3.138565 4 C s 219 -2.901149 8 C py
Vector 53 Occ=0.000000D+00 E= 6.041125D-02
MO Center= -4.9D-01, 4.2D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.835949 3 C px 373 1.621603 17 H s
305 -1.372590 11 C px 383 -1.358893 18 H s
102 -1.112619 4 C px 104 -0.991511 4 C pz
44 -0.980885 2 C px 276 -0.963821 10 C px
75 0.891542 3 C pz 72 0.861724 3 C s
Vector 54 Occ=0.000000D+00 E= 6.737385D-02
MO Center= 9.9D-02, -4.6D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.186396 3 C s 130 -9.914557 5 C s
43 -8.322406 2 C s 101 -7.094045 4 C s
159 5.267716 6 C s 74 4.192666 3 C py
104 -3.319431 4 C pz 217 -2.992147 8 C s
219 2.695776 8 C py 393 -2.585497 19 H s
Vector 55 Occ=0.000000D+00 E= 6.967702D-02
MO Center= 2.3D-01, 1.4D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.243657 3 C s 130 -2.233366 5 C s
43 -1.407922 2 C s 101 -1.350242 4 C s
276 -1.212902 10 C px 131 1.191709 5 C px
305 -1.116252 11 C px 373 0.899023 17 H s
104 -0.892200 4 C pz 159 0.843352 6 C s
Vector 56 Occ=0.000000D+00 E= 8.338646D-02
MO Center= 1.8D+00, 6.5D-01, -2.9D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.694525 2 C s 75 -13.786905 3 C pz
159 -13.031254 6 C s 133 -10.094123 5 C pz
101 9.480548 4 C s 73 7.929591 3 C px
130 -6.834799 5 C s 343 -5.915709 14 H s
131 5.737532 5 C px 217 5.247596 8 C s
Vector 57 Occ=0.000000D+00 E= 8.701104D-02
MO Center= -2.9D-01, 1.1D+00, 7.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.321441 2 C s 159 -6.072161 6 C s
101 5.179344 4 C s 72 -4.439420 3 C s
333 -4.006618 13 H s 306 3.478037 11 C py
74 -3.406613 3 C py 75 -3.099111 3 C pz
132 -3.005752 5 C py 219 -3.011684 8 C py
Vector 58 Occ=0.000000D+00 E= 9.544101D-02
MO Center= -4.5D-02, -1.3D+00, -3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 3.594688 17 H s 383 -3.591673 18 H s
276 -2.741468 10 C px 278 -1.387903 10 C pz
160 1.194328 6 C px 133 -1.172243 5 C pz
131 -1.089458 5 C px 44 0.948605 2 C px
162 0.867918 6 C pz 382 -0.854953 18 H s
Vector 59 Occ=0.000000D+00 E= 1.051529D-01
MO Center= -1.0D-01, -2.5D-01, 4.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.619487 2 C s 130 -9.198654 5 C s
75 -8.789230 3 C pz 133 -7.829727 5 C pz
159 -7.501226 6 C s 393 -7.182945 19 H s
306 -5.711628 11 C py 343 -5.734295 14 H s
73 5.194726 3 C px 131 4.787566 5 C px
Vector 60 Occ=0.000000D+00 E= 1.072446D-01
MO Center= 6.4D-02, -6.6D-02, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.149695 2 C s 130 -4.163607 5 C s
133 -3.486000 5 C pz 73 3.318145 3 C px
75 -3.301226 3 C pz 159 -2.982524 6 C s
104 -2.915721 4 C pz 393 -2.837447 19 H s
162 2.585343 6 C pz 275 -2.495586 10 C s
Vector 61 Occ=0.000000D+00 E= 1.113086D-01
MO Center= 4.5D-01, -5.4D-01, -9.2D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.575624 2 C s 72 -10.729155 3 C s
159 -10.724242 6 C s 275 7.918415 10 C s
75 -6.701621 3 C pz 101 5.811116 4 C s
132 -4.760297 5 C py 393 -4.630422 19 H s
161 -4.395451 6 C py 343 4.249138 14 H s
Vector 62 Occ=0.000000D+00 E= 1.138453D-01
MO Center= -1.6D-01, -9.0D-01, 2.0D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.151548 10 C s 72 9.862230 3 C s
159 8.340159 6 C s 43 -7.412748 2 C s
219 6.591479 8 C py 132 4.844874 5 C py
46 4.422937 2 C pz 74 4.382718 3 C py
323 -3.999116 12 H s 101 -3.915235 4 C s
Vector 63 Occ=0.000000D+00 E= 1.164304D-01
MO Center= 2.4D-01, 2.3D-01, -4.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.985440 10 C s 219 8.628023 8 C py
307 -5.768561 11 C pz 220 5.197401 8 C pz
277 4.725471 10 C py 75 4.458374 3 C pz
132 3.913617 5 C py 101 -3.873762 4 C s
333 -3.681683 13 H s 393 3.587616 19 H s
Vector 64 Occ=0.000000D+00 E= 1.232318D-01
MO Center= -1.3D-01, -5.2D-01, -1.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.239229 3 C s 43 -23.117665 2 C s
159 15.510112 6 C s 130 -11.938317 5 C s
101 -10.418019 4 C s 219 -9.993243 8 C py
162 7.038612 6 C pz 161 5.644241 6 C py
46 5.486954 2 C pz 74 5.133605 3 C py
Vector 65 Occ=0.000000D+00 E= 1.292429D-01
MO Center= -4.5D-01, -1.4D+00, 4.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.699426 3 C s 130 -12.303392 5 C s
43 6.235890 2 C s 275 -5.996687 10 C s
323 -5.625791 12 H s 74 5.552954 3 C py
104 -5.087340 4 C pz 306 -4.659815 11 C py
75 -3.979928 3 C pz 363 3.853441 16 H s
Vector 66 Occ=0.000000D+00 E= 1.305235D-01
MO Center= -1.5D-01, 8.4D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.402716 3 C s 130 -2.600410 5 C s
104 -2.210227 4 C pz 383 2.147892 18 H s
131 2.127129 5 C px 373 -2.030482 17 H s
276 1.828962 10 C px 75 -1.359000 3 C pz
218 -1.265808 8 C px 46 1.234956 2 C pz
Vector 67 Occ=0.000000D+00 E= 1.387123D-01
MO Center= -1.2D-01, -1.8D+00, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.194574 3 C s 363 -7.486848 16 H s
159 6.011709 6 C s 74 5.515981 3 C py
277 -5.032990 10 C py 43 -4.851908 2 C s
101 -3.515292 4 C s 373 3.145482 17 H s
383 3.111443 18 H s 306 -3.015645 11 C py
Vector 68 Occ=0.000000D+00 E= 1.423481D-01
MO Center= -1.6D-01, -1.2D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 3.372805 11 C px 218 -2.909253 8 C px
373 2.719561 17 H s 383 -2.644528 18 H s
307 2.370903 11 C pz 220 -2.143910 8 C pz
75 -1.930375 3 C pz 73 -1.777669 3 C px
43 1.673619 2 C s 72 -1.556302 3 C s
Vector 69 Occ=0.000000D+00 E= 1.458744D-01
MO Center= -6.1D-01, -3.1D-01, 9.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.430461 2 C s 159 -12.044505 6 C s
75 -10.072294 3 C pz 101 8.389720 4 C s
130 -8.054684 5 C s 46 -7.801143 2 C pz
104 -7.811395 4 C pz 132 -6.977410 5 C py
323 6.881012 12 H s 72 -6.047286 3 C s
Vector 70 Occ=0.000000D+00 E= 1.495948D-01
MO Center= 8.6D-02, 1.3D+00, 6.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.688154 2 C s 103 9.026757 4 C py
159 -8.323655 6 C s 72 -8.212541 3 C s
333 -8.195076 13 H s 101 7.983581 4 C s
132 -6.754955 5 C py 75 -5.221102 3 C pz
323 -3.721744 12 H s 162 3.608204 6 C pz
Vector 71 Occ=0.000000D+00 E= 1.553857D-01
MO Center= 6.2D-01, 1.2D+00, -6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 9.014602 4 C py 343 8.930665 14 H s
130 -8.312292 5 C s 132 -8.221481 5 C py
333 -7.428702 13 H s 43 5.627572 2 C s
162 -5.237970 6 C pz 275 -5.012938 10 C s
102 4.496178 4 C px 104 -4.343571 4 C pz
Vector 72 Occ=0.000000D+00 E= 1.605022D-01
MO Center= 2.3D-01, 1.4D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.288204 6 C px 162 3.752312 6 C pz
75 -3.633964 3 C pz 373 -3.623623 17 H s
133 -3.596410 5 C pz 73 -3.357409 3 C px
102 3.190426 4 C px 383 3.149163 18 H s
131 -3.021360 5 C px 218 -2.844239 8 C px
Vector 73 Occ=0.000000D+00 E= 1.621919D-01
MO Center= -7.7D-01, -7.8D-01, 1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.859678 3 C s 130 -15.029471 5 C s
393 -10.497463 19 H s 43 -9.766391 2 C s
101 -8.852132 4 C s 74 7.385393 3 C py
323 7.008448 12 H s 159 6.962719 6 C s
306 -6.766287 11 C py 104 -6.587243 4 C pz
Vector 74 Occ=0.000000D+00 E= 1.667508D-01
MO Center= 9.7D-02, -6.1D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.833318 3 C s 73 4.641464 3 C px
130 -3.578419 5 C s 104 -2.898964 4 C pz
75 2.610191 3 C pz 305 -2.495756 11 C px
101 -2.307342 4 C s 43 -2.058861 2 C s
159 1.793970 6 C s 382 1.490768 18 H s
Vector 75 Occ=0.000000D+00 E= 1.715442D-01
MO Center= 3.4D-01, -3.2D-01, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.647592 3 C s 130 -29.332560 5 C s
104 -16.464888 4 C pz 102 10.534726 4 C px
75 -10.390002 3 C pz 133 -6.928880 5 C pz
73 6.759438 3 C px 307 6.732912 11 C pz
132 -6.545883 5 C py 220 -5.637409 8 C pz
Vector 76 Occ=0.000000D+00 E= 1.789090D-01
MO Center= 5.8D-02, -9.6D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.421294 8 C px 160 -4.562081 6 C px
373 4.205354 17 H s 383 -4.009813 18 H s
305 -3.575091 11 C px 131 3.062176 5 C px
276 -2.994734 10 C px 220 2.844276 8 C pz
130 -2.726823 5 C s 43 2.690962 2 C s
Vector 77 Occ=0.000000D+00 E= 1.841084D-01
MO Center= -3.4D-01, 6.0D-01, 6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.901684 2 C s 130 -18.351295 5 C s
104 -12.330440 4 C pz 159 -11.561264 6 C s
75 -11.199138 3 C pz 133 -10.036430 5 C pz
72 8.195480 3 C s 102 7.141555 4 C px
73 6.936711 3 C px 333 6.460384 13 H s
Vector 78 Occ=0.000000D+00 E= 1.929352D-01
MO Center= -1.0D-01, -4.8D-02, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.220420 3 C s 43 -23.302041 2 C s
130 -19.748544 5 C s 101 -15.119239 4 C s
159 15.079043 6 C s 74 10.611345 3 C py
46 7.794750 2 C pz 217 -6.290340 8 C s
104 -4.647098 4 C pz 393 4.584282 19 H s
Vector 79 Occ=0.000000D+00 E= 1.955437D-01
MO Center= 4.1D-01, -3.4D-01, -7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 5.321020 3 C px 131 4.736553 5 C px
43 4.435760 2 C s 160 -4.239837 6 C px
218 4.242977 8 C px 305 -3.883048 11 C px
104 -3.583758 4 C pz 102 -3.325534 4 C px
159 -2.527125 6 C s 162 -2.350663 6 C pz
Vector 80 Occ=0.000000D+00 E= 1.995718D-01
MO Center= 4.0D-02, 5.4D-01, 4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.789423 3 C s 43 -21.759598 2 C s
159 14.920166 6 C s 101 -11.987239 4 C s
161 9.227092 6 C py 75 8.688315 3 C pz
130 -8.146390 5 C s 46 6.076346 2 C pz
217 -5.471282 8 C s 103 5.006766 4 C py
Vector 81 Occ=0.000000D+00 E= 2.055857D-01
MO Center= 5.8D-01, -9.8D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.335233 3 C s 130 -33.894580 5 C s
219 15.977656 8 C py 74 15.288690 3 C py
133 -14.054472 5 C pz 101 -13.773892 4 C s
104 -12.689762 4 C pz 162 11.069066 6 C pz
275 10.166845 10 C s 306 -9.095601 11 C py
Vector 82 Occ=0.000000D+00 E= 2.243773D-01
MO Center= -4.2D-02, -4.0D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.290100 2 C s 159 -14.918688 6 C s
72 -10.995225 3 C s 132 -10.020259 5 C py
104 -9.712901 4 C pz 219 -7.693019 8 C py
46 -6.768215 2 C pz 130 -6.424063 5 C s
102 6.368211 4 C px 101 5.656808 4 C s
Vector 83 Occ=0.000000D+00 E= 2.359909D-01
MO Center= 6.6D-02, 2.3D-02, -6.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.046634 3 C s 130 -18.500675 5 C s
275 -10.174308 10 C s 104 -9.229092 4 C pz
219 -7.659536 8 C py 75 -7.592894 3 C pz
102 5.805392 4 C px 73 5.407532 3 C px
213 4.773833 8 C s 133 -4.446409 5 C pz
Vector 84 Occ=0.000000D+00 E= 2.433859D-01
MO Center= 5.4D-01, 1.6D-01, -9.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.574338 2 C s 75 -20.116377 3 C pz
130 -19.416154 5 C s 159 -19.313778 6 C s
133 -13.511098 5 C pz 73 11.369149 3 C px
101 10.979779 4 C s 104 -10.920077 4 C pz
132 -9.342091 5 C py 275 -7.971209 10 C s
Vector 85 Occ=0.000000D+00 E= 2.467425D-01
MO Center= -1.9D-01, 3.0D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -57.016674 5 C s 72 52.940925 3 C s
104 -30.170997 4 C pz 102 19.637097 4 C px
75 -18.006390 3 C pz 132 -15.858219 5 C py
43 14.728825 2 C s 133 -12.163185 5 C pz
73 11.511416 3 C px 74 11.277885 3 C py
Vector 86 Occ=0.000000D+00 E= 2.530073D-01
MO Center= 3.8D-01, -7.8D-02, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 8.712497 8 C py 73 -7.810207 3 C px
130 6.922195 5 C s 43 -6.393989 2 C s
132 6.146549 5 C py 159 6.109722 6 C s
306 -5.860666 11 C py 160 5.141886 6 C px
131 -4.624382 5 C px 75 4.435086 3 C pz
Vector 87 Occ=0.000000D+00 E= 2.557511D-01
MO Center= 1.8D-01, 2.0D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 14.043879 8 C py 306 -9.738798 11 C py
103 -5.649638 4 C py 101 -5.328913 4 C s
220 5.344568 8 C pz 104 -4.951401 4 C pz
393 -4.696007 19 H s 162 -4.488365 6 C pz
74 4.368546 3 C py 132 4.327219 5 C py
Vector 88 Occ=0.000000D+00 E= 2.610464D-01
MO Center= 2.1D-02, 4.0D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.620658 3 C s 43 -20.281506 2 C s
130 -19.604439 5 C s 101 -17.597207 4 C s
159 17.456397 6 C s 275 15.617905 10 C s
74 13.303037 3 C py 219 10.721000 8 C py
162 9.380924 6 C pz 161 8.247952 6 C py
Vector 89 Occ=0.000000D+00 E= 2.679888D-01
MO Center= -3.4D-01, 6.7D-01, 7.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 79.859476 2 C s 159 -51.627697 6 C s
72 -50.176930 3 C s 75 -34.304525 3 C pz
101 34.207073 4 C s 132 -19.861845 5 C py
73 18.667455 3 C px 46 -12.827792 2 C pz
161 -12.625300 6 C py 74 -12.361849 3 C py
Vector 90 Occ=0.000000D+00 E= 2.752542D-01
MO Center= 6.2D-01, 1.6D-02, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.146699 2 C s 159 -21.648830 6 C s
75 -19.837194 3 C pz 130 -15.879473 5 C s
133 -15.282207 5 C pz 73 11.370703 3 C px
101 10.370663 4 C s 104 -9.796249 4 C pz
131 8.657197 5 C px 343 -6.540313 14 H s
Vector 91 Occ=0.000000D+00 E= 2.837553D-01
MO Center= -6.8D-01, 1.8D+00, 1.6D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.651068 3 C s 130 -7.298938 5 C s
305 -4.120483 11 C px 75 -4.065080 3 C pz
218 3.960425 8 C px 104 -3.739131 4 C pz
160 -3.312312 6 C px 73 3.156220 3 C px
219 -3.076966 8 C py 43 2.659865 2 C s
Vector 92 Occ=0.000000D+00 E= 2.892449D-01
MO Center= -6.8D-01, 4.7D-01, 1.3D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.996888 5 C s 43 -21.629093 2 C s
72 -19.995987 3 C s 75 19.146484 3 C pz
104 14.037973 4 C pz 132 12.646792 5 C py
159 12.361998 6 C s 73 -11.601307 3 C px
133 10.358592 5 C pz 219 9.695639 8 C py
Vector 93 Occ=0.000000D+00 E= 2.902665D-01
MO Center= 1.0D-01, 6.2D-01, 4.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.651921 3 C s 130 -23.458467 5 C s
275 -16.741859 10 C s 219 -16.640472 8 C py
104 -13.824113 4 C pz 75 -12.304004 3 C pz
133 -11.734524 5 C pz 220 -11.773695 8 C pz
307 10.583466 11 C pz 162 8.441182 6 C pz
Vector 94 Occ=0.000000D+00 E= 2.994320D-01
MO Center= -3.1D-04, -5.5D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.883740 5 C s 72 -24.237197 3 C s
75 20.888541 3 C pz 104 18.814427 4 C pz
43 -18.051305 2 C s 159 13.707825 6 C s
73 -12.558036 3 C px 275 -11.909453 10 C s
307 -11.807127 11 C pz 102 -11.418710 4 C px
Vector 95 Occ=0.000000D+00 E= 3.037549D-01
MO Center= 1.1D-01, -7.1D-03, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.563651 5 C s 43 -18.256933 2 C s
104 16.720251 4 C pz 132 16.631962 5 C py
75 10.997879 3 C pz 102 -10.944885 4 C px
72 -10.852046 3 C s 159 10.577172 6 C s
275 9.421381 10 C s 46 7.443151 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.149766D-01
MO Center= 1.7D-02, -1.9D+00, -5.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.423347 3 C s 218 5.021061 8 C px
160 -4.560019 6 C px 247 -2.906088 9 O px
43 -2.350083 2 C s 130 -2.346517 5 C s
220 2.357895 8 C pz 373 -2.152915 17 H s
131 2.062637 5 C px 101 -1.815343 4 C s
Vector 97 Occ=0.000000D+00 E= 3.261305D-01
MO Center= 1.7D-01, 4.0D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.666962 2 C s 72 -22.383341 3 C s
159 -22.465465 6 C s 75 -14.811362 3 C pz
101 13.568574 4 C s 133 -10.438756 5 C pz
161 -9.431684 6 C py 188 9.045362 7 O s
103 -8.827978 4 C py 73 8.490255 3 C px
Vector 98 Occ=0.000000D+00 E= 3.310444D-01
MO Center= -2.8D-01, 2.1D-01, 5.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 67.201170 3 C s 130 -47.452168 5 C s
104 -24.594517 4 C pz 74 19.552822 3 C py
101 -19.489498 4 C s 102 15.135272 4 C px
275 -10.608178 10 C s 159 10.525295 6 C s
161 9.120580 6 C py 43 -8.297759 2 C s
Vector 99 Occ=0.000000D+00 E= 3.407323D-01
MO Center= 1.1D-01, 4.8D-01, -1.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.671023 2 C s 103 6.455427 4 C py
133 -6.091091 5 C pz 246 -5.560308 9 O s
126 5.489575 5 C s 333 -4.743453 13 H s
130 -4.660884 5 C s 343 -4.076828 14 H s
307 -4.007912 11 C pz 217 3.860392 8 C s
Vector 100 Occ=0.000000D+00 E= 3.502527D-01
MO Center= 2.3D-01, -9.0D-01, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.682293 2 C s 219 -11.059333 8 C py
132 -10.480222 5 C py 159 -9.422029 6 C s
130 -8.906040 5 C s 306 8.112183 11 C py
104 -7.295597 4 C pz 103 6.674580 4 C py
74 -6.490174 3 C py 101 6.405546 4 C s
Vector 101 Occ=0.000000D+00 E= 3.601377D-01
MO Center= -3.6D-01, 3.9D-01, 7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.610279 3 C s 159 28.695490 6 C s
43 -28.297643 2 C s 74 22.902210 3 C py
101 -22.990126 4 C s 130 -20.168486 5 C s
219 14.135674 8 C py 306 -12.978393 11 C py
75 10.885403 3 C pz 217 -10.446255 8 C s
Vector 102 Occ=0.000000D+00 E= 3.604711D-01
MO Center= -3.1D-01, -1.8D-01, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 12.799013 4 C py 306 10.634875 11 C py
246 8.785628 9 O s 333 -8.682727 13 H s
393 8.656871 19 H s 43 -7.105259 2 C s
343 7.025997 14 H s 133 6.497909 5 C pz
132 -6.276247 5 C py 75 5.603486 3 C pz
Vector 103 Occ=0.000000D+00 E= 3.648848D-01
MO Center= -8.3D-02, 2.9D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.457333 5 C s 72 11.122705 3 C s
104 -8.362884 4 C pz 75 -7.757419 3 C pz
43 7.242830 2 C s 307 6.957804 11 C pz
246 -5.759892 9 O s 393 -5.037442 19 H s
73 4.776212 3 C px 220 -4.705465 8 C pz
Vector 104 Occ=0.000000D+00 E= 3.733469D-01
MO Center= 1.6D-01, 3.0D-02, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.779291 2 C s 159 -32.647685 6 C s
72 -27.180997 3 C s 75 -20.150564 3 C pz
101 18.316498 4 C s 162 -13.239053 6 C pz
73 11.048102 3 C px 104 -10.805424 4 C pz
130 -10.575171 5 C s 132 -9.991805 5 C py
Vector 105 Occ=0.000000D+00 E= 3.860616D-01
MO Center= -4.2D-01, 1.3D+00, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.866443 3 C s 43 -14.780402 2 C s
159 14.444566 6 C s 74 13.001709 3 C py
101 -12.025528 4 C s 130 -9.715412 5 C s
162 7.836836 6 C pz 75 7.608537 3 C pz
219 6.451237 8 C py 306 -6.438513 11 C py
Vector 106 Occ=0.000000D+00 E= 3.902217D-01
MO Center= -7.7D-02, -4.8D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.228426 3 C s 130 -23.920490 5 C s
74 10.441033 3 C py 104 -9.314947 4 C pz
103 8.103931 4 C py 101 -7.151841 4 C s
102 6.682395 4 C px 188 6.591722 7 O s
162 5.947718 6 C pz 132 -5.836860 5 C py
Vector 107 Occ=0.000000D+00 E= 4.121977D-01
MO Center= 8.4D-02, -6.1D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 13.579018 8 C py 72 13.078671 3 C s
159 9.941895 6 C s 275 9.380532 10 C s
101 -9.110077 4 C s 306 -8.447490 11 C py
74 8.026851 3 C py 220 6.073404 8 C pz
130 -5.815290 5 C s 43 -5.782821 2 C s
Vector 108 Occ=0.000000D+00 E= 4.328142D-01
MO Center= 3.4D-01, -2.8D+00, -1.3D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 2.259567 6 C px 218 -2.230697 8 C px
372 -1.907796 17 H s 219 1.898042 8 C py
276 1.788362 10 C px 382 1.693962 18 H s
306 -1.439823 11 C py 373 -1.353724 17 H s
383 1.205231 18 H s 371 1.090531 17 H s
Vector 109 Occ=0.000000D+00 E= 4.379857D-01
MO Center= -1.9D-01, 8.1D-01, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -15.667417 3 C pz 43 15.348368 2 C s
130 -15.027757 5 C s 159 -13.405205 6 C s
104 -9.320988 4 C pz 300 -8.585692 11 C s
73 8.462399 3 C px 133 -7.022872 5 C pz
306 7.000807 11 C py 307 6.979081 11 C pz
Vector 110 Occ=0.000000D+00 E= 4.471071D-01
MO Center= 1.5D-01, 2.7D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.223976 2 C s 159 -22.724697 6 C s
75 -16.954759 3 C pz 72 -13.523016 3 C s
101 12.419266 4 C s 188 11.299856 7 O s
73 9.469819 3 C px 130 -8.575148 5 C s
133 -7.814483 5 C pz 97 -7.678626 4 C s
Vector 111 Occ=0.000000D+00 E= 4.634631D-01
MO Center= -6.7D-02, 1.3D+00, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.907429 3 C s 130 -20.197461 5 C s
101 -9.667891 4 C s 104 -6.817373 4 C pz
43 -6.507927 2 C s 219 6.188347 8 C py
74 6.090155 3 C py 275 5.791259 10 C s
300 -5.180978 11 C s 14 5.056539 1 O s
Vector 112 Occ=0.000000D+00 E= 4.755243D-01
MO Center= 1.7D-01, 7.8D-01, -5.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.551162 5 C s 43 -1.855265 2 C s
72 -1.582216 3 C s 73 -1.308045 3 C px
104 1.269048 4 C pz 155 1.199373 6 C s
159 1.188367 6 C s 133 1.057615 5 C pz
75 0.967335 3 C pz 132 0.867628 5 C py
Vector 113 Occ=0.000000D+00 E= 4.860515D-01
MO Center= 2.5D-02, 3.0D-01, -5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.004361 2 C s 159 -14.240106 6 C s
72 -12.618448 3 C s 75 -8.984194 3 C pz
219 7.994459 8 C py 39 7.073785 2 C s
130 -5.805146 5 C s 101 5.454192 4 C s
73 5.113947 3 C px 188 5.125729 7 O s
Vector 114 Occ=0.000000D+00 E= 4.885918D-01
MO Center= -9.2D-02, -4.1D-01, 5.9D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.176302 2 C s 159 -12.296636 6 C s
75 -9.208762 3 C pz 101 8.747722 4 C s
72 -6.534378 3 C s 73 5.073561 3 C px
130 -4.949182 5 C s 132 -4.798286 5 C py
219 -3.950851 8 C py 104 -3.585250 4 C pz
Vector 115 Occ=0.000000D+00 E= 5.024607D-01
MO Center= -3.2D-02, -7.3D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.760830 2 C s 159 -6.754562 6 C s
72 -5.422143 3 C s 75 -4.866042 3 C pz
101 4.844987 4 C s 73 3.391063 3 C px
213 2.988492 8 C s 300 -2.586623 11 C s
133 -2.149050 5 C pz 161 -2.058499 6 C py
center of mass
--------------
x = -0.02093135 y = 0.08543867 z = 0.06037391
moments of inertia (a.u.)
------------------
3031.637802994788 318.477307891171 640.997338267005
318.477307891171 1638.283489859559 -936.535227322160
640.997338267005 -936.535227322160 2085.849876881798
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.729927 0.314696 0.314696 0.100535
1 0 1 0 -0.941809 -1.285497 -1.285497 1.629184
1 0 0 1 -1.503856 -0.916043 -0.916043 0.328230
2 2 0 0 -47.335139 -119.410808 -119.410808 191.486478
2 1 1 0 3.989051 83.161302 83.161302 -162.333554
2 1 0 1 -2.141229 172.722399 172.722399 -347.586028
2 0 2 0 -51.491466 -502.997595 -502.997595 954.503724
2 0 1 1 -6.829940 -250.481435 -250.481435 494.132930
2 0 0 2 -46.762366 -373.963963 -373.963963 701.165560
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.247335 5.188830 4.924161 -0.000133 0.000965 0.000420
2 C -2.194322 2.969249 4.360085 0.000098 -0.000680 -0.000267
3 C -0.975060 1.925961 2.084331 -0.000073 -0.000839 -0.000244
4 C 0.259578 3.490662 0.351130 0.000199 0.000170 -0.000402
5 C 1.376950 2.419803 -1.744925 -0.000139 -0.000466 0.000363
6 C 1.302303 -0.185347 -2.183681 -0.000300 0.000047 0.000100
7 O 2.443119 -1.198940 -4.275280 -0.000366 -0.001129 0.000661
8 C 0.056341 -1.776062 -0.459020 0.000146 0.000838 0.000536
9 O -0.205602 -4.333475 -0.584614 -0.000362 -0.000309 -0.000535
10 C 0.690299 -5.813901 -2.659685 0.000526 0.001229 -0.000150
11 C -1.054637 -0.666163 1.652578 0.000357 0.000048 -0.000305
12 H -3.107373 1.542458 5.592400 -0.000107 -0.000115 0.000164
13 H 0.326116 5.503764 0.674204 0.000109 -0.000250 -0.000270
14 H 2.348919 3.605847 -3.103918 -0.000064 0.000224 0.000168
15 H 3.171573 0.145946 -5.262385 0.000373 0.001013 -0.000720
16 H 0.098926 -7.730204 -2.217652 -0.000112 0.000004 0.000103
17 H 2.738528 -5.744197 -2.811932 -0.000164 -0.000417 0.000222
18 H -0.162102 -5.225257 -4.434622 -0.000094 -0.000362 0.000235
19 H -2.004224 -1.905704 2.973125 0.000106 0.000030 -0.000080
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.27 |
----------------------------------------
| WALL | 0.01 | 15.36 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -535.49033764 -1.2D-04 0.00129 0.00026 0.00767 0.02817 374.5
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.21221 0.00104
2 Stretch 2 3 1.47356 0.00039
3 Stretch 2 12 1.10850 0.00022
4 Stretch 3 4 1.39773 0.00014
5 Stretch 3 11 1.39123 -0.00061
6 Stretch 4 5 1.37878 -0.00062
7 Stretch 4 13 1.07949 -0.00029
8 Stretch 5 6 1.39856 -0.00039
9 Stretch 5 14 1.08427 -0.00001
10 Stretch 6 7 1.37011 0.00010
11 Stretch 6 8 1.40579 -0.00040
12 Stretch 7 15 0.96330 0.00129
13 Stretch 8 9 1.36203 -0.00012
14 Stretch 8 11 1.39255 -0.00069
15 Stretch 9 10 1.42978 -0.00051
16 Stretch 10 16 1.08673 0.00005
17 Stretch 10 17 1.08749 -0.00019
18 Stretch 10 18 1.08752 -0.00027
19 Stretch 11 19 1.08217 -0.00012
20 Bend 1 2 3 125.05738 0.00015
21 Bend 1 2 12 120.33251 -0.00010
22 Bend 2 3 4 121.26482 0.00015
23 Bend 2 3 11 119.36431 -0.00001
24 Bend 3 2 12 114.61010 -0.00005
25 Bend 3 4 5 119.00373 -0.00008
26 Bend 3 4 13 119.73048 0.00018
27 Bend 3 11 8 122.33337 0.00005
28 Bend 3 11 19 120.37318 0.00000
29 Bend 4 3 11 119.37087 -0.00014
30 Bend 4 5 6 121.77384 0.00001
31 Bend 4 5 14 119.94023 -0.00016
32 Bend 5 4 13 121.26568 -0.00010
33 Bend 5 6 7 120.50113 0.00007
34 Bend 5 6 8 119.71645 -0.00009
35 Bend 6 5 14 118.28586 0.00015
36 Bend 6 7 15 108.97471 -0.00007
37 Bend 6 8 9 127.66309 -0.00005
38 Bend 6 8 11 117.80066 0.00025
39 Bend 7 6 8 119.78184 0.00002
40 Bend 8 9 10 123.24028 0.00016
41 Bend 8 11 19 117.29336 -0.00005
42 Bend 9 8 11 114.53588 -0.00020
43 Bend 9 10 16 104.50656 -0.00025
44 Bend 9 10 17 111.64117 0.00013
45 Bend 9 10 18 111.64359 0.00014
46 Bend 16 10 17 109.54860 -0.00010
47 Bend 16 10 18 109.49586 -0.00010
48 Bend 17 10 18 109.85812 0.00015
49 Torsion 1 2 3 4 0.13552 0.00001
50 Torsion 1 2 3 11 -179.85796 -0.00000
51 Torsion 2 3 4 5 179.81427 -0.00001
52 Torsion 2 3 4 13 -0.06376 -0.00001
53 Torsion 2 3 11 8 179.95788 -0.00000
54 Torsion 2 3 11 19 0.06988 0.00000
55 Torsion 3 4 5 6 0.14394 0.00002
56 Torsion 3 4 5 14 -179.75018 -0.00000
57 Torsion 3 11 8 6 0.30633 0.00001
58 Torsion 3 11 8 9 -179.89719 0.00005
59 Torsion 4 3 2 12 -179.85733 0.00001
60 Torsion 4 3 11 8 -0.03572 -0.00001
61 Torsion 4 3 11 19 -179.92372 -0.00000
62 Torsion 4 5 6 7 -179.59069 -0.00004
63 Torsion 4 5 6 8 0.13262 -0.00002
64 Torsion 5 4 3 11 -0.19226 -0.00000
65 Torsion 5 6 7 15 -1.38980 -0.00005
66 Torsion 5 6 8 9 179.88394 -0.00004
67 Torsion 5 6 8 11 -0.34995 0.00000
68 Torsion 6 5 4 13 -179.97997 0.00001
69 Torsion 6 8 9 10 -3.35810 0.00023
70 Torsion 6 8 11 19 -179.80240 0.00000
71 Torsion 7 6 5 14 0.30511 -0.00002
72 Torsion 7 6 8 9 -0.39074 -0.00002
73 Torsion 7 6 8 11 179.37537 0.00002
74 Torsion 8 6 5 14 -179.97158 0.00000
75 Torsion 8 6 7 15 178.88707 -0.00007
76 Torsion 8 9 10 16 -177.09067 0.00005
77 Torsion 8 9 10 17 64.58301 0.00026
78 Torsion 8 9 10 18 -58.82585 -0.00014
79 Torsion 9 8 11 19 -0.00592 0.00004
80 Torsion 10 9 8 11 176.86932 0.00019
81 Torsion 11 3 2 12 0.14919 -0.00000
82 Torsion 11 3 4 13 179.92971 -0.00000
83 Torsion 13 4 5 14 0.12591 -0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.66200E-07
Largest S eigenvalue : 7.25236E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
5.66D-07 1.24D-06 3.50D-06 5.21D-06 7.25D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 327.6
Time prior to 1st pass: 327.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4903341941 -1.12D+03 5.55D-05 1.23D-04 332.6
d= 0,ls=0.0,diis 2 -535.4903520530 -1.79D-05 9.91D-06 6.29D-06 337.5
d= 0,ls=0.0,diis 3 -535.4903512622 7.91D-07 6.07D-06 1.54D-05 342.5
Total DFT energy = -535.490351262239
One electron energy = -1880.381426427413
Coulomb energy = 836.110708873414
Exchange-Corr. energy = -72.238026919374
Nuclear repulsion energy = 581.018393211133
Numeric. integr. density = 79.999981059238
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019191D+01
MO Center= 8.3D-02, 1.8D+00, 2.6D-01, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.540278 4 C s 89 0.432721 4 C s
59 -0.163675 3 C s
Vector 12 Occ=2.000000D+00 E=-1.096491D+00
MO Center= 1.0D+00, -7.1D-01, -1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.457807 7 O s 184 0.312983 7 O s
238 0.202203 9 O s 176 -0.155441 7 O s
Vector 13 Occ=2.000000D+00 E=-1.072667D+00
MO Center= 2.0D-01, -1.8D+00, -7.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.462465 9 O s 242 0.322036 9 O s
180 -0.219621 7 O s 184 -0.178049 7 O s
213 0.161904 8 C s 234 -0.156268 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046396D+00
MO Center= -1.2D+00, 2.4D+00, 2.5D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483158 1 O s 10 0.316037 1 O s
35 0.214298 2 C s 2 -0.164888 1 O s
Vector 15 Occ=2.000000D+00 E=-8.775455D-01
MO Center= 3.6D-02, 4.3D-01, 4.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221302 3 C s 296 0.217665 11 C s
93 0.207477 4 C s 122 0.197501 5 C s
209 0.175384 8 C s 151 0.172814 6 C s
Vector 16 Occ=2.000000D+00 E=-7.815582D-01
MO Center= 1.1D-01, -4.2D-01, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.265073 8 C s 93 -0.235714 4 C s
267 -0.202085 10 C s 122 -0.185230 5 C s
296 0.157939 11 C s
Vector 17 Occ=2.000000D+00 E=-7.776127D-01
MO Center= 4.4D-04, 5.6D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.264595 3 C s 151 -0.246020 6 C s
122 -0.224218 5 C s 296 0.188761 11 C s
Vector 18 Occ=2.000000D+00 E=-7.126260D-01
MO Center= 3.2D-01, -1.5D+00, -9.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.328387 10 C s 93 -0.174116 4 C s
151 0.159123 6 C s
Vector 19 Occ=2.000000D+00 E=-6.657084D-01
MO Center= -4.9D-03, -7.9D-02, -1.1D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.219782 11 C s 35 0.203290 2 C s
151 0.173841 6 C s
Vector 20 Occ=2.000000D+00 E=-6.440396D-01
MO Center= 6.7D-02, 7.5D-01, 6.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229728 4 C s 35 -0.186701 2 C s
122 -0.187288 5 C s
Vector 21 Occ=2.000000D+00 E=-5.806221D-01
MO Center= -1.5D-01, -3.2D-01, 1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.218351 2 C s 209 0.162415 8 C s
Vector 22 Occ=2.000000D+00 E=-5.740076D-01
MO Center= 5.8D-01, -7.3D-02, -9.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.206225 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.338573D-01
MO Center= -9.5D-02, 9.1D-02, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.124058 9 O py 38 0.120183 2 C pz
321 0.112154 12 H s
Vector 24 Occ=2.000000D+00 E=-5.089742D-01
MO Center= -7.1D-02, -5.1D-01, -6.9D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.160518 9 O py
Vector 25 Occ=2.000000D+00 E=-4.913724D-01
MO Center= -8.2D-02, 6.7D-01, 2.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.174648 3 C s 130 -0.153866 5 C s
Vector 26 Occ=2.000000D+00 E=-4.823301D-01
MO Center= 3.1D-01, -2.1D+00, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.187961 9 O px 268 0.181573 10 C px
243 0.160776 9 O px
Vector 27 Occ=2.000000D+00 E=-4.587814D-01
MO Center= -5.4D-02, 7.1D-01, 2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.137157 6 C s 182 0.132902 7 O py
184 -0.126008 7 O s 299 0.126037 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.488921D-01
MO Center= -1.1D-01, 5.5D-01, 3.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.134508 7 O py 391 -0.122375 19 H s
Vector 29 Occ=2.000000D+00 E=-4.441257D-01
MO Center= -1.9D-01, -5.9D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 -0.185251 10 C py 8 0.177379 1 O py
10 0.158877 1 O s
Vector 30 Occ=2.000000D+00 E=-4.332977D-01
MO Center= 6.4D-01, -6.9D-01, -1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.207082 7 O px 185 0.180873 7 O px
152 0.154220 6 C px
Vector 31 Occ=2.000000D+00 E=-4.213661D-01
MO Center= -1.5D-01, 1.3D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.230026 3 C s 8 -0.193617 1 O py
182 0.169379 7 O py 37 0.150089 2 C py
Vector 32 Occ=2.000000D+00 E=-4.059803D-01
MO Center= -6.3D-01, 1.5D+00, 1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.217809 1 O px 36 0.187052 2 C px
11 0.180669 1 O px
Vector 33 Occ=2.000000D+00 E=-3.944749D-01
MO Center= 2.4D-01, 2.8D-01, -3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.188718 7 O py 186 0.155147 7 O py
96 -0.153015 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.840321D-01
MO Center= -3.7D-02, 6.3D-01, 2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.195591 4 C py 66 -0.172740 3 C py
298 0.164191 11 C py
Vector 35 Occ=2.000000D+00 E=-3.724566D-01
MO Center= 1.2D-01, -8.7D-01, -4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.169146 7 O px 185 0.154536 7 O px
239 -0.155102 9 O px
Vector 36 Occ=2.000000D+00 E=-3.428412D-01
MO Center= 1.6D-01, -1.9D+00, -7.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.216128 9 O pz 245 0.199830 9 O pz
242 0.166047 9 O s
Vector 37 Occ=2.000000D+00 E=-3.333394D-01
MO Center= 3.3D-02, 1.7D-01, -6.4D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.186151 9 O px 243 0.173202 9 O px
94 -0.155465 4 C px
Vector 38 Occ=2.000000D+00 E=-2.650835D-01
MO Center= 5.5D-02, 4.9D-01, 3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.190917 5 C px 297 -0.183171 11 C px
127 0.164150 5 C px 301 -0.156581 11 C px
Vector 39 Occ=2.000000D+00 E=-2.616018D-01
MO Center= -1.2D+00, 2.2D+00, 2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.319793 1 O pz 13 0.298357 1 O pz
5 0.221481 1 O pz 7 -0.198010 1 O px
11 -0.183487 1 O px 43 0.183838 2 C s
322 -0.166730 12 H s
Vector 40 Occ=2.000000D+00 E=-2.321562D-01
MO Center= 1.6D-01, -3.2D-01, -3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.195313 9 O px 243 0.191238 9 O px
210 -0.156428 8 C px
Vector 41 Occ=0.000000D+00 E=-6.650587D-02
MO Center= -5.4D-01, 1.2D+00, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.276064 2 C px 156 0.215460 6 C px
36 0.203760 2 C px 11 -0.202380 1 O px
102 -0.192686 4 C px 7 -0.187350 1 O px
73 0.177199 3 C px 42 0.163805 2 C pz
152 0.159671 6 C px 301 -0.156924 11 C px
Vector 42 Occ=0.000000D+00 E=-2.885199D-02
MO Center= 1.0D-01, 5.0D-01, -6.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.501976 5 C px 305 0.464017 11 C px
218 -0.343825 8 C px 102 -0.306074 4 C px
307 0.300359 11 C pz 127 0.285283 5 C px
220 -0.262668 8 C pz 214 -0.248038 8 C px
301 0.247168 11 C px 98 -0.239048 4 C px
Vector 43 Occ=0.000000D+00 E=-2.445768D-02
MO Center= 1.8D+00, 3.6D-01, -3.0D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.825013 10 C s 343 -1.727581 14 H s
43 1.451751 2 C s 133 -1.144749 5 C pz
353 -1.089293 15 H s 75 -1.042896 3 C pz
219 0.845432 8 C py 131 0.756523 5 C px
73 0.649496 3 C px 383 -0.590120 18 H s
Vector 44 Occ=0.000000D+00 E=-3.080359D-03
MO Center= 2.9D-01, -2.6D+00, -1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.523321 10 C s 43 2.238448 2 C s
393 -1.633447 19 H s 363 -1.406332 16 H s
383 -1.310624 18 H s 130 -1.254158 5 C s
373 -1.249236 17 H s 343 1.240488 14 H s
75 -1.120142 3 C pz 159 -1.107377 6 C s
Vector 45 Occ=0.000000D+00 E= 5.753304D-03
MO Center= -5.3D-01, 4.5D-01, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.345751 3 C s 343 -2.328293 14 H s
43 2.163735 2 C s 393 -2.122768 19 H s
323 -2.050429 12 H s 133 -1.973616 5 C pz
306 -1.536043 11 C py 75 -1.438579 3 C pz
162 1.384564 6 C pz 130 -1.342301 5 C s
Vector 46 Occ=0.000000D+00 E= 1.654654D-02
MO Center= 3.1D-01, 2.6D-01, -5.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.909962 5 C s 275 2.910239 10 C s
333 -2.393387 13 H s 43 -2.106582 2 C s
72 -1.934918 3 C s 393 1.927251 19 H s
343 -1.829617 14 H s 104 1.529608 4 C pz
103 1.478302 4 C py 363 -1.243091 16 H s
Vector 47 Occ=0.000000D+00 E= 2.205935D-02
MO Center= 3.1D-01, -8.4D-01, -7.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -2.348875 18 H s 373 2.290925 17 H s
73 -0.665283 3 C px 276 -0.658671 10 C px
75 -0.495170 3 C pz 44 0.472353 2 C px
305 0.442581 11 C px 278 -0.431415 10 C pz
131 0.376650 5 C px 307 0.311645 11 C pz
Vector 48 Occ=0.000000D+00 E= 2.694335D-02
MO Center= -3.0D-01, -1.7D+00, 7.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.714322 3 C s 130 -4.117144 5 C s
43 -3.597266 2 C s 323 2.928103 12 H s
101 -2.423206 4 C s 162 2.046005 6 C pz
104 -1.969144 4 C pz 275 -1.906576 10 C s
393 -1.718082 19 H s 159 1.684389 6 C s
Vector 49 Occ=0.000000D+00 E= 2.850353D-02
MO Center= 3.2D-02, -1.7D+00, -4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.058602 5 C s 363 -3.906639 16 H s
103 -2.720583 4 C py 333 2.656365 13 H s
72 -2.380249 3 C s 275 -2.380337 10 C s
277 -2.351293 10 C py 383 1.967419 18 H s
373 1.934280 17 H s 43 -1.762660 2 C s
Vector 50 Occ=0.000000D+00 E= 3.834195D-02
MO Center= 1.7D-01, -8.5D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 2.378953 17 H s 383 -2.342132 18 H s
73 0.840581 3 C px 75 0.748535 3 C pz
44 -0.678075 2 C px 102 -0.603537 4 C px
276 -0.605391 10 C px 46 -0.335567 2 C pz
305 -0.324966 11 C px 278 -0.276039 10 C pz
Vector 51 Occ=0.000000D+00 E= 4.711351D-02
MO Center= -2.7D-01, 5.0D-01, 5.5D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.092612 3 C s 343 -4.079277 14 H s
333 3.468361 13 H s 393 -3.227345 19 H s
363 3.201578 16 H s 103 -2.578050 4 C py
130 -2.239417 5 C s 133 -2.175348 5 C pz
307 1.950568 11 C pz 373 -1.918004 17 H s
Vector 52 Occ=0.000000D+00 E= 5.768657D-02
MO Center= -4.6D-02, 6.4D-01, 2.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.667182 14 H s 333 -4.790112 13 H s
132 -4.709975 5 C py 393 -4.222997 19 H s
323 3.508947 12 H s 75 -3.279271 3 C pz
103 3.194708 4 C py 130 -3.155310 5 C s
101 3.123974 4 C s 43 2.862883 2 C s
Vector 53 Occ=0.000000D+00 E= 6.041419D-02
MO Center= -4.9D-01, 4.1D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.863898 3 C px 373 1.635785 17 H s
305 -1.391737 11 C px 383 -1.339554 18 H s
102 -1.086634 4 C px 104 -1.028929 4 C pz
44 -0.971643 2 C px 276 -0.974108 10 C px
72 0.940003 3 C s 75 0.843570 3 C pz
Vector 54 Occ=0.000000D+00 E= 6.735757D-02
MO Center= 9.0D-02, -4.5D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.324534 3 C s 130 -9.928862 5 C s
43 -8.315724 2 C s 101 -7.153928 4 C s
159 5.364732 6 C s 74 4.149944 3 C py
104 -3.306338 4 C pz 217 -3.102505 8 C s
219 2.653236 8 C py 393 -2.587734 19 H s
Vector 55 Occ=0.000000D+00 E= 6.970518D-02
MO Center= 2.4D-01, 1.3D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.160832 3 C s 130 -2.188092 5 C s
43 -1.297901 2 C s 101 -1.278356 4 C s
276 -1.218702 10 C px 131 1.198095 5 C px
305 -1.111191 11 C px 373 0.902354 17 H s
104 -0.876275 4 C pz 159 0.793763 6 C s
Vector 56 Occ=0.000000D+00 E= 8.348714D-02
MO Center= 1.8D+00, 6.6D-01, -2.9D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.672518 2 C s 75 -13.774975 3 C pz
159 -13.132948 6 C s 133 -10.115085 5 C pz
101 9.524691 4 C s 73 7.930205 3 C px
130 -6.843560 5 C s 343 -5.926525 14 H s
131 5.745452 5 C px 217 5.326043 8 C s
Vector 57 Occ=0.000000D+00 E= 8.705008D-02
MO Center= -2.9D-01, 1.1D+00, 7.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.244218 2 C s 159 -6.071351 6 C s
101 5.163155 4 C s 72 -4.389918 3 C s
333 -4.002524 13 H s 306 3.492875 11 C py
74 -3.365331 3 C py 75 -3.064426 3 C pz
132 -3.017282 5 C py 219 -3.019800 8 C py
Vector 58 Occ=0.000000D+00 E= 9.539584D-02
MO Center= -4.5D-02, -1.3D+00, -3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 3.586607 17 H s 383 -3.577090 18 H s
276 -2.743764 10 C px 278 -1.364771 10 C pz
160 1.203392 6 C px 133 -1.186559 5 C pz
131 -1.086927 5 C px 44 0.945645 2 C px
162 0.856976 6 C pz 382 -0.851926 18 H s
Vector 59 Occ=0.000000D+00 E= 1.051553D-01
MO Center= -1.0D-01, -2.6D-01, 4.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.722782 2 C s 130 -9.212339 5 C s
75 -8.820618 3 C pz 133 -7.857323 5 C pz
159 -7.623369 6 C s 393 -7.161615 19 H s
306 -5.695389 11 C py 343 -5.711573 14 H s
73 5.201562 3 C px 131 4.792401 5 C px
Vector 60 Occ=0.000000D+00 E= 1.072577D-01
MO Center= 5.9D-02, -7.7D-02, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.205091 2 C s 130 -4.192462 5 C s
133 -3.501173 5 C pz 73 3.343322 3 C px
75 -3.354680 3 C pz 159 -3.059417 6 C s
104 -2.946943 4 C pz 393 -2.865690 19 H s
275 -2.700448 10 C s 162 2.598739 6 C pz
Vector 61 Occ=0.000000D+00 E= 1.113370D-01
MO Center= 4.5D-01, -5.7D-01, -9.2D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.518854 2 C s 72 -10.851479 3 C s
159 -10.774958 6 C s 275 8.033799 10 C s
75 -6.633098 3 C pz 101 5.845550 4 C s
132 -4.723097 5 C py 393 -4.614128 19 H s
161 -4.431676 6 C py 343 4.234389 14 H s
Vector 62 Occ=0.000000D+00 E= 1.139097D-01
MO Center= -1.8D-01, -8.6D-01, 5.5D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.938543 10 C s 72 10.131419 3 C s
159 8.465825 6 C s 43 -7.493652 2 C s
219 6.505229 8 C py 132 4.853003 5 C py
46 4.450567 2 C pz 74 4.382759 3 C py
323 -4.013691 12 H s 101 -3.967663 4 C s
Vector 63 Occ=0.000000D+00 E= 1.164673D-01
MO Center= 2.5D-01, 2.3D-01, -4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.068208 10 C s 219 8.627726 8 C py
307 -5.752009 11 C pz 220 5.201368 8 C pz
277 4.753483 10 C py 75 4.501958 3 C pz
101 -3.968934 4 C s 132 3.963172 5 C py
333 -3.680075 13 H s 393 3.562555 19 H s
Vector 64 Occ=0.000000D+00 E= 1.231843D-01
MO Center= -1.4D-01, -5.3D-01, -1.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.420935 3 C s 43 -22.903498 2 C s
159 15.629198 6 C s 130 -11.990808 5 C s
101 -10.462603 4 C s 219 -10.032878 8 C py
162 7.074583 6 C pz 161 5.636362 6 C py
46 5.447688 2 C pz 74 5.034352 3 C py
Vector 65 Occ=0.000000D+00 E= 1.292847D-01
MO Center= -4.3D-01, -1.4D+00, 4.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.329645 3 C s 130 -12.145806 5 C s
43 6.507793 2 C s 275 -5.940970 10 C s
323 -5.581235 12 H s 74 5.398292 3 C py
104 -5.025105 4 C pz 306 -4.646348 11 C py
75 -4.052676 3 C pz 363 3.898696 16 H s
Vector 66 Occ=0.000000D+00 E= 1.305664D-01
MO Center= -1.5D-01, 8.3D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.591117 3 C s 130 -2.732146 5 C s
104 -2.261300 4 C pz 131 2.141992 5 C px
383 2.111517 18 H s 373 -2.035049 17 H s
276 1.842342 10 C px 75 -1.370429 3 C pz
46 1.275582 2 C pz 74 1.256011 3 C py
Vector 67 Occ=0.000000D+00 E= 1.386746D-01
MO Center= -1.1D-01, -1.8D+00, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.179830 3 C s 363 -7.492127 16 H s
159 5.915083 6 C s 74 5.462929 3 C py
277 -5.090419 10 C py 43 -4.578438 2 C s
101 -3.429257 4 C s 373 3.151463 17 H s
383 3.139780 18 H s 306 -3.059764 11 C py
Vector 68 Occ=0.000000D+00 E= 1.423079D-01
MO Center= -1.6D-01, -1.2D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 3.322486 11 C px 218 -2.870914 8 C px
373 2.699265 17 H s 383 -2.658540 18 H s
307 2.436895 11 C pz 220 -2.196105 8 C pz
75 -2.032999 3 C pz 43 1.883386 2 C s
72 -1.790703 3 C s 73 -1.717094 3 C px
Vector 69 Occ=0.000000D+00 E= 1.458521D-01
MO Center= -6.1D-01, -3.0D-01, 9.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.147551 2 C s 159 -11.972859 6 C s
75 -9.922040 3 C pz 101 8.299357 4 C s
130 -8.039806 5 C s 104 -7.795376 4 C pz
46 -7.730860 2 C pz 132 -6.945742 5 C py
323 6.852153 12 H s 72 -5.915547 3 C s
Vector 70 Occ=0.000000D+00 E= 1.496614D-01
MO Center= 8.2D-02, 1.3D+00, 7.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.428099 2 C s 103 8.999855 4 C py
72 -8.191141 3 C s 159 -8.232018 6 C s
333 -8.151505 13 H s 101 7.906247 4 C s
132 -6.719610 5 C py 75 -5.060038 3 C pz
323 -3.767741 12 H s 162 3.579063 6 C pz
Vector 71 Occ=0.000000D+00 E= 1.553768D-01
MO Center= 6.2D-01, 1.2D+00, -6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.977589 4 C py 343 8.890374 14 H s
130 -8.431431 5 C s 132 -8.210452 5 C py
333 -7.409132 13 H s 43 5.722778 2 C s
162 -5.165061 6 C pz 275 -5.071897 10 C s
102 4.580770 4 C px 104 -4.406197 4 C pz
Vector 72 Occ=0.000000D+00 E= 1.605779D-01
MO Center= 2.3D-01, 1.4D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.198610 6 C px 162 3.793131 6 C pz
133 -3.731125 5 C pz 75 -3.692847 3 C pz
373 -3.624417 17 H s 73 -3.285429 3 C px
383 3.133032 18 H s 102 3.070259 4 C px
220 -3.035108 8 C pz 131 -2.866725 5 C px
Vector 73 Occ=0.000000D+00 E= 1.621395D-01
MO Center= -7.7D-01, -7.9D-01, 1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.798118 3 C s 130 -14.948220 5 C s
393 -10.534646 19 H s 43 -9.544190 2 C s
101 -8.830096 4 C s 74 7.310927 3 C py
323 7.032099 12 H s 159 6.959752 6 C s
306 -6.870016 11 C py 104 -6.499226 4 C pz
Vector 74 Occ=0.000000D+00 E= 1.665720D-01
MO Center= 1.0D-01, -6.1D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.844065 3 C s 73 4.589262 3 C px
130 -3.478716 5 C s 104 -2.824169 4 C pz
75 2.685682 3 C pz 305 -2.457667 11 C px
101 -2.372059 4 C s 43 -2.141264 2 C s
159 1.892486 6 C s 382 1.483252 18 H s
Vector 75 Occ=0.000000D+00 E= 1.717044D-01
MO Center= 3.4D-01, -3.3D-01, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.556074 3 C s 130 -29.245649 5 C s
104 -16.429651 4 C pz 75 -10.451660 3 C pz
102 10.487824 4 C px 133 -6.947262 5 C pz
73 6.865326 3 C px 307 6.708793 11 C pz
132 -6.572881 5 C py 220 -5.676094 8 C pz
Vector 76 Occ=0.000000D+00 E= 1.789173D-01
MO Center= 6.6D-02, -9.7D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.472611 8 C px 160 -4.600026 6 C px
373 4.233886 17 H s 383 -4.001877 18 H s
305 -3.632854 11 C px 130 -3.313078 5 C s
131 3.163553 5 C px 43 3.136140 2 C s
276 -3.018748 10 C px 104 -2.916259 4 C pz
Vector 77 Occ=0.000000D+00 E= 1.841509D-01
MO Center= -3.4D-01, 6.0D-01, 6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.683326 2 C s 130 -18.468837 5 C s
104 -12.340166 4 C pz 159 -11.458462 6 C s
75 -11.166247 3 C pz 133 -10.044605 5 C pz
72 8.520963 3 C s 102 7.192524 4 C px
73 6.895922 3 C px 333 6.464788 13 H s
Vector 78 Occ=0.000000D+00 E= 1.929378D-01
MO Center= -1.1D-01, -2.1D-02, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.395161 3 C s 43 -23.623022 2 C s
130 -19.485756 5 C s 159 15.513006 6 C s
101 -15.310762 4 C s 74 10.446918 3 C py
46 7.867152 2 C pz 217 -6.629490 8 C s
44 -4.536206 2 C px 393 4.547451 19 H s
Vector 79 Occ=0.000000D+00 E= 1.954936D-01
MO Center= 4.2D-01, -3.4D-01, -7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 5.469873 3 C px 131 4.843817 5 C px
160 -4.355491 6 C px 218 4.345678 8 C px
104 -3.949551 4 C pz 305 -3.947362 11 C px
43 3.844185 2 C s 102 -3.119216 4 C px
130 -2.379646 5 C s 307 -2.201501 11 C pz
Vector 80 Occ=0.000000D+00 E= 1.996191D-01
MO Center= 3.5D-02, 5.4D-01, 5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.764051 3 C s 43 -21.676186 2 C s
159 15.069020 6 C s 101 -11.998491 4 C s
161 9.192044 6 C py 75 8.656929 3 C pz
130 -8.000532 5 C s 46 6.033662 2 C pz
217 -5.623084 8 C s 103 5.012853 4 C py
Vector 81 Occ=0.000000D+00 E= 2.055930D-01
MO Center= 5.9D-01, -9.8D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.621396 3 C s 130 -33.759509 5 C s
219 15.841176 8 C py 74 15.163551 3 C py
133 -14.011086 5 C pz 101 -13.900160 4 C s
104 -12.594255 4 C pz 162 11.125613 6 C pz
275 10.088409 10 C s 306 -9.162340 11 C py
Vector 82 Occ=0.000000D+00 E= 2.245376D-01
MO Center= -4.3D-02, -4.2D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.109283 2 C s 159 -14.899937 6 C s
72 -10.851408 3 C s 132 -10.018407 5 C py
104 -9.743457 4 C pz 219 -7.737102 8 C py
46 -6.722945 2 C pz 130 -6.477134 5 C s
102 6.387433 4 C px 101 5.638328 4 C s
Vector 83 Occ=0.000000D+00 E= 2.358227D-01
MO Center= 7.4D-02, 1.0D-02, -7.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.295465 3 C s 130 -17.441470 5 C s
275 -10.434722 10 C s 104 -8.623489 4 C pz
219 -7.756337 8 C py 75 -7.284798 3 C pz
102 5.416834 4 C px 73 5.196696 3 C px
213 4.746060 8 C s 304 4.250206 11 C s
Vector 84 Occ=0.000000D+00 E= 2.433406D-01
MO Center= 5.3D-01, 1.3D-01, -9.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.281699 2 C s 75 -19.731432 3 C pz
159 -19.310802 6 C s 130 -18.251494 5 C s
133 -13.267527 5 C pz 101 11.228330 4 C s
73 11.104235 3 C px 104 -10.322492 4 C pz
132 -9.077711 5 C py 275 -8.142795 10 C s
Vector 85 Occ=0.000000D+00 E= 2.466871D-01
MO Center= -1.9D-01, 3.3D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -57.311304 5 C s 72 53.673743 3 C s
104 -30.253206 4 C pz 102 19.748680 4 C px
75 -18.349881 3 C pz 132 -15.927545 5 C py
43 14.852898 2 C s 133 -12.439748 5 C pz
73 11.650942 3 C px 74 11.095897 3 C py
Vector 86 Occ=0.000000D+00 E= 2.529940D-01
MO Center= 3.8D-01, -8.4D-02, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -8.219006 8 C py 73 7.770652 3 C px
130 -6.954397 5 C s 43 6.156118 2 C s
132 -5.917125 5 C py 159 -5.821360 6 C s
306 5.504703 11 C py 160 -5.188196 6 C px
131 4.632739 5 C px 104 -4.258265 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.557703D-01
MO Center= 1.9D-01, 2.2D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 14.173363 8 C py 306 -9.881904 11 C py
103 -5.758498 4 C py 101 -5.706537 4 C s
220 5.342327 8 C pz 104 -5.008556 4 C pz
393 -4.743186 19 H s 74 4.576220 3 C py
132 4.497342 5 C py 162 -4.390697 6 C pz
Vector 88 Occ=0.000000D+00 E= 2.610979D-01
MO Center= 2.9D-02, 4.2D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.270733 3 C s 43 -20.960029 2 C s
130 -19.412592 5 C s 159 18.155265 6 C s
101 -17.999455 4 C s 275 15.483684 10 C s
74 13.258971 3 C py 219 10.530751 8 C py
162 9.473276 6 C pz 161 8.380669 6 C py
Vector 89 Occ=0.000000D+00 E= 2.680215D-01
MO Center= -3.4D-01, 6.6D-01, 7.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 79.545039 2 C s 159 -51.828144 6 C s
72 -49.557064 3 C s 75 -34.153112 3 C pz
101 33.976644 4 C s 132 -20.040551 5 C py
73 18.691252 3 C px 46 -12.850785 2 C pz
104 -12.586593 4 C pz 161 -12.555257 6 C py
Vector 90 Occ=0.000000D+00 E= 2.751366D-01
MO Center= 6.2D-01, 1.0D-02, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.864829 2 C s 159 -21.645609 6 C s
75 -19.600418 3 C pz 130 -15.502466 5 C s
133 -15.184457 5 C pz 73 11.254705 3 C px
101 10.401141 4 C s 104 -9.616138 4 C pz
131 8.629662 5 C px 343 -6.558875 14 H s
Vector 91 Occ=0.000000D+00 E= 2.837767D-01
MO Center= -6.8D-01, 1.8D+00, 1.6D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.921990 3 C s 130 -7.783332 5 C s
75 -4.484868 3 C pz 305 -4.202726 11 C px
104 -4.014479 4 C pz 218 4.001906 8 C px
73 3.396047 3 C px 160 -3.336153 6 C px
219 -3.253433 8 C py 43 3.212386 2 C s
Vector 92 Occ=0.000000D+00 E= 2.892450D-01
MO Center= -6.1D-01, 2.4D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.164985 5 C s 43 -21.976128 2 C s
72 -21.610301 3 C s 75 19.957687 3 C pz
104 14.808651 4 C pz 132 13.034152 5 C py
159 12.669122 6 C s 73 -12.065797 3 C px
133 11.141571 5 C pz 219 10.819564 8 C py
Vector 93 Occ=0.000000D+00 E= 2.901921D-01
MO Center= 4.5D-02, 8.5D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.980569 3 C s 130 -21.444745 5 C s
275 -15.965352 10 C s 219 -15.864526 8 C py
104 -12.777722 4 C pz 75 -11.073044 3 C pz
220 -11.111172 8 C pz 133 -11.015398 5 C pz
307 9.932073 11 C pz 162 8.156199 6 C pz
Vector 94 Occ=0.000000D+00 E= 2.994454D-01
MO Center= 1.3D-02, -5.7D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.605405 5 C s 72 -24.119280 3 C s
75 20.889528 3 C pz 104 18.636321 4 C pz
43 -18.064160 2 C s 159 13.715229 6 C s
73 -12.559264 3 C px 275 -11.946149 10 C s
307 -11.722344 11 C pz 102 -11.299419 4 C px
Vector 95 Occ=0.000000D+00 E= 3.038074D-01
MO Center= 1.0D-01, 1.4D-02, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.836118 5 C s 43 -18.342273 2 C s
104 16.890425 4 C pz 132 16.694502 5 C py
72 -11.178132 3 C s 75 11.200530 3 C pz
102 -11.038876 4 C px 159 10.686187 6 C s
275 9.283553 10 C s 46 7.493770 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.149677D-01
MO Center= 1.1D-02, -1.9D+00, -6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.085946 3 C s 218 5.021761 8 C px
160 -4.561617 6 C px 247 -2.893593 9 O px
130 -2.729919 5 C s 43 -2.538975 2 C s
220 2.371468 8 C pz 373 -2.153459 17 H s
131 2.071473 5 C px 101 -2.042554 4 C s
Vector 97 Occ=0.000000D+00 E= 3.262693D-01
MO Center= 1.7D-01, 4.1D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.601643 2 C s 159 -22.530492 6 C s
72 -21.586604 3 C s 75 -14.816288 3 C pz
101 13.378798 4 C s 133 -10.553312 5 C pz
161 -9.309343 6 C py 188 9.086289 7 O s
103 -8.821290 4 C py 73 8.548445 3 C px
Vector 98 Occ=0.000000D+00 E= 3.308233D-01
MO Center= -2.7D-01, 2.0D-01, 5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 67.762161 3 C s 130 -47.504602 5 C s
104 -24.615352 4 C pz 101 -19.713749 4 C s
74 19.314615 3 C py 102 15.181330 4 C px
159 10.957375 6 C s 275 -10.588486 10 C s
161 9.237217 6 C py 43 -8.378163 2 C s
Vector 99 Occ=0.000000D+00 E= 3.407824D-01
MO Center= 1.1D-01, 4.8D-01, 6.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.725491 2 C s 103 6.381769 4 C py
133 -6.077916 5 C pz 246 -5.570611 9 O s
126 5.491071 5 C s 333 -4.723257 13 H s
130 -4.261511 5 C s 343 -4.129694 14 H s
307 -4.011204 11 C pz 217 3.913764 8 C s
Vector 100 Occ=0.000000D+00 E= 3.503343D-01
MO Center= 2.2D-01, -9.0D-01, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.475670 2 C s 219 -10.893768 8 C py
132 -10.419603 5 C py 159 -9.246063 6 C s
130 -8.887235 5 C s 306 8.014926 11 C py
104 -7.267550 4 C pz 103 6.656425 4 C py
74 -6.355219 3 C py 101 6.294682 4 C s
Vector 101 Occ=0.000000D+00 E= 3.601019D-01
MO Center= -3.7D-01, 5.2D-01, 8.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.285476 3 C s 43 -29.132056 2 C s
159 29.026138 6 C s 101 -22.538651 4 C s
74 20.611119 3 C py 130 -18.997826 5 C s
219 13.214415 8 C py 75 11.862254 3 C pz
217 -10.985450 8 C s 188 -10.244718 7 O s
Vector 102 Occ=0.000000D+00 E= 3.605148D-01
MO Center= -2.9D-01, -3.2D-01, 4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 -13.613693 11 C py 72 12.626081 3 C s
103 -12.345018 4 C py 74 10.825185 3 C py
393 -9.070513 19 H s 333 8.621648 13 H s
132 7.200490 5 C py 246 -7.210853 9 O s
343 -7.088642 14 H s 130 -6.524749 5 C s
Vector 103 Occ=0.000000D+00 E= 3.648629D-01
MO Center= -7.0D-02, 2.7D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.058735 5 C s 72 10.617245 3 C s
104 -8.174827 4 C pz 75 -7.710999 3 C pz
43 7.266094 2 C s 307 6.963998 11 C pz
246 -5.816387 9 O s 393 -5.042471 19 H s
220 -4.775466 8 C pz 73 4.724865 3 C px
Vector 104 Occ=0.000000D+00 E= 3.732907D-01
MO Center= 1.6D-01, 3.3D-02, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.627375 2 C s 159 -32.770209 6 C s
72 -26.836801 3 C s 75 -20.062781 3 C pz
101 18.272480 4 C s 162 -13.197256 6 C pz
73 11.033995 3 C px 104 -11.041759 4 C pz
130 -10.930888 5 C s 132 -10.102944 5 C py
Vector 105 Occ=0.000000D+00 E= 3.860385D-01
MO Center= -4.1D-01, 1.3D+00, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.647881 3 C s 43 -15.182248 2 C s
159 14.786750 6 C s 74 12.770931 3 C py
101 -12.125431 4 C s 130 -9.144433 5 C s
162 7.900417 6 C pz 75 7.804099 3 C pz
306 -6.371758 11 C py 219 6.318538 8 C py
Vector 106 Occ=0.000000D+00 E= 3.902544D-01
MO Center= -8.0D-02, -4.8D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.050169 3 C s 130 -24.101802 5 C s
74 10.654938 3 C py 104 -9.322246 4 C pz
103 8.182851 4 C py 101 -7.547389 4 C s
102 6.692444 4 C px 188 6.554688 7 O s
162 6.066408 6 C pz 159 6.004254 6 C s
Vector 107 Occ=0.000000D+00 E= 4.121423D-01
MO Center= 9.2D-02, -6.2D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 13.486077 8 C py 72 13.078082 3 C s
159 9.994018 6 C s 275 9.396072 10 C s
101 -9.107577 4 C s 306 -8.410608 11 C py
74 7.911380 3 C py 220 6.003216 8 C pz
43 -5.779727 2 C s 130 -5.709251 5 C s
Vector 108 Occ=0.000000D+00 E= 4.323830D-01
MO Center= 3.4D-01, -2.8D+00, -1.3D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 2.306326 6 C px 218 -2.256723 8 C px
219 2.015257 8 C py 372 -1.938348 17 H s
276 1.790818 10 C px 382 1.675474 18 H s
306 -1.416590 11 C py 373 -1.346230 17 H s
43 1.232689 2 C s 383 1.199853 18 H s
Vector 109 Occ=0.000000D+00 E= 4.380009D-01
MO Center= -1.9D-01, 8.3D-01, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -15.704074 3 C pz 43 15.411767 2 C s
130 -15.088460 5 C s 159 -13.507725 6 C s
104 -9.374191 4 C pz 300 -8.530230 11 C s
73 8.486301 3 C px 133 -7.065487 5 C pz
306 7.033798 11 C py 307 6.991986 11 C pz
Vector 110 Occ=0.000000D+00 E= 4.472419D-01
MO Center= 1.5D-01, 2.7D-01, -9.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.145902 2 C s 159 -22.812470 6 C s
75 -16.815347 3 C pz 72 -13.715636 3 C s
101 12.452979 4 C s 188 11.304469 7 O s
73 9.413323 3 C px 130 -8.469866 5 C s
133 -7.761965 5 C pz 97 -7.675384 4 C s
Vector 111 Occ=0.000000D+00 E= 4.634847D-01
MO Center= -7.0D-02, 1.3D+00, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.822949 3 C s 130 -20.122907 5 C s
101 -9.624993 4 C s 104 -6.795375 4 C pz
43 -6.311568 2 C s 219 6.153479 8 C py
74 5.906273 3 C py 275 5.813693 10 C s
300 -5.233518 11 C s 14 5.088527 1 O s
Vector 112 Occ=0.000000D+00 E= 4.756114D-01
MO Center= 1.7D-01, 7.8D-01, -5.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.549709 5 C s 43 -1.928152 2 C s
72 -1.537485 3 C s 73 -1.327218 3 C px
104 1.267722 4 C pz 155 1.251555 6 C s
159 1.243426 6 C s 133 1.066768 5 C pz
75 0.998945 3 C pz 132 0.884259 5 C py
Vector 113 Occ=0.000000D+00 E= 4.861382D-01
MO Center= 2.2D-02, 2.8D-01, -5.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.985564 2 C s 159 -14.372556 6 C s
72 -12.692515 3 C s 75 -8.963953 3 C pz
219 7.941253 8 C py 39 7.096253 2 C s
130 -5.800896 5 C s 101 5.531544 4 C s
188 5.134324 7 O s 73 5.098741 3 C px
Vector 114 Occ=0.000000D+00 E= 4.886626D-01
MO Center= -1.0D-01, -3.7D-01, 3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.658329 2 C s 159 -12.008824 6 C s
75 -8.934170 3 C pz 101 8.604970 4 C s
72 -6.333274 3 C s 73 4.918853 3 C px
130 -4.784550 5 C s 132 -4.693883 5 C py
219 -3.974648 8 C py 323 -3.563879 12 H s
Vector 115 Occ=0.000000D+00 E= 5.023880D-01
MO Center= -2.2D-02, -7.4D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.065427 2 C s 159 -7.019189 6 C s
72 -5.470144 3 C s 75 -5.047683 3 C pz
101 4.942081 4 C s 73 3.499321 3 C px
213 2.998694 8 C s 300 -2.679562 11 C s
133 -2.245934 5 C pz 104 -2.146637 4 C pz
center of mass
--------------
x = -0.02053759 y = 0.08489338 z = 0.06087474
moments of inertia (a.u.)
------------------
3031.156008974065 318.704400490666 640.667062920371
318.704400490666 1636.750754389052 -936.217306340601
640.667062920371 -936.217306340601 2086.999057575774
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.728961 0.299997 0.299997 0.128967
1 0 1 0 -0.943931 -1.267504 -1.267504 1.591077
1 0 0 1 -1.503616 -0.933351 -0.933351 0.363086
2 2 0 0 -47.330211 -119.426135 -119.426135 191.522059
2 1 1 0 3.986677 83.218354 83.218354 -162.450031
2 1 0 1 -2.154702 172.640598 172.640598 -347.435898
2 0 2 0 -51.495834 -503.237448 -503.237448 954.979061
2 0 1 1 -6.799481 -250.410723 -250.410723 494.021965
2 0 0 2 -46.743541 -373.574104 -373.574104 700.404668
Line search:
step= 1.00 grad=-2.6D-05 hess= 1.2D-05 energy= -535.490351 mode=accept
new step= 1.00 predicted energy= -535.490351
--------
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 -1.18837862 2.74668875 2.60246306
2 C 6.0000 -1.16127429 1.57225715 2.30642586
3 C 6.0000 -0.51621160 1.01940208 1.10325447
4 C 6.0000 0.13705865 1.84739882 0.18601184
5 C 6.0000 0.72864524 1.28029280 -0.92335422
6 C 6.0000 0.68919539 -0.09875610 -1.15419595
7 O 8.0000 1.29377441 -0.63476493 -2.26033555
8 C 6.0000 0.02976563 -0.94173056 -0.24137064
9 O 8.0000 -0.10712091 -2.29488230 -0.30749056
10 C 6.0000 0.36460305 -3.07710537 -1.40863391
11 C 6.0000 -0.55861834 -0.35311253 0.87595000
12 H 1.0000 -1.64453160 0.81769279 2.95882555
13 H 1.0000 0.17116029 2.91300813 0.35825685
14 H 1.0000 1.24371433 1.90546137 -1.64433534
15 H 1.0000 1.67984420 0.07514536 -2.78186861
16 H 1.0000 0.05628262 -4.09258841 -1.17564969
17 H 1.0000 1.44809690 -3.03362500 -1.49450863
18 H 1.0000 -0.09004399 -2.76285622 -2.34571371
19 H 1.0000 -1.06145786 -1.00848622 1.57551003
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.0183932111
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.1289667898 1.5910769397 0.3630859867
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.66200E-07
Largest S eigenvalue : 7.25236E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
5.66D-07 1.24D-06 3.50D-06 5.21D-06 7.25D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 342.8
Time prior to 1st pass: 342.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4903526829 -1.12D+03 2.81D-06 4.81D-07 347.8
d= 0,ls=0.0,diis 2 -535.4903525079 1.75D-07 1.94D-06 2.38D-06 352.7
Total DFT energy = -535.490352507861
One electron energy = -1880.382620650157
Coulomb energy = 836.112529243993
Exchange-Corr. energy = -72.238654312831
Nuclear repulsion energy = 581.018393211133
Numeric. integr. density = 79.999981051734
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019192D+01
MO Center= 8.5D-02, 1.8D+00, 2.6D-01, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.541039 4 C s 89 0.433331 4 C s
59 -0.161161 3 C s
Vector 12 Occ=2.000000D+00 E=-1.096500D+00
MO Center= 1.0D+00, -7.1D-01, -1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.457896 7 O s 184 0.313051 7 O s
238 0.201999 9 O s 176 -0.155472 7 O s
Vector 13 Occ=2.000000D+00 E=-1.072658D+00
MO Center= 2.0D-01, -1.8D+00, -7.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.462542 9 O s 242 0.322084 9 O s
180 -0.219421 7 O s 184 -0.177911 7 O s
213 0.161891 8 C s 234 -0.156294 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046387D+00
MO Center= -1.2D+00, 2.4D+00, 2.5D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483128 1 O s 10 0.316015 1 O s
35 0.214330 2 C s 2 -0.164879 1 O s
Vector 15 Occ=2.000000D+00 E=-8.775605D-01
MO Center= 3.6D-02, 4.3D-01, 4.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221318 3 C s 296 0.217660 11 C s
93 0.207483 4 C s 122 0.197514 5 C s
209 0.175351 8 C s 151 0.172809 6 C s
Vector 16 Occ=2.000000D+00 E=-7.815575D-01
MO Center= 1.1D-01, -4.2D-01, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.265048 8 C s 93 -0.235714 4 C s
267 -0.202013 10 C s 122 -0.185357 5 C s
296 0.158097 11 C s
Vector 17 Occ=2.000000D+00 E=-7.776344D-01
MO Center= 3.6D-04, 5.6D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.264647 3 C s 151 -0.246050 6 C s
122 -0.224121 5 C s 296 0.188652 11 C s
Vector 18 Occ=2.000000D+00 E=-7.126166D-01
MO Center= 3.2D-01, -1.5D+00, -9.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.328378 10 C s 93 -0.174096 4 C s
151 0.159149 6 C s
Vector 19 Occ=2.000000D+00 E=-6.657221D-01
MO Center= -5.0D-03, -7.9D-02, -1.0D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.219797 11 C s 35 0.203297 2 C s
151 0.173831 6 C s
Vector 20 Occ=2.000000D+00 E=-6.440551D-01
MO Center= 6.7D-02, 7.5D-01, 6.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229718 4 C s 35 -0.186703 2 C s
122 -0.187302 5 C s
Vector 21 Occ=2.000000D+00 E=-5.806203D-01
MO Center= -1.5D-01, -3.2D-01, 1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.218374 2 C s 209 0.162493 8 C s
Vector 22 Occ=2.000000D+00 E=-5.740200D-01
MO Center= 5.8D-01, -7.3D-02, -9.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.206186 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.338625D-01
MO Center= -9.5D-02, 9.1D-02, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.124027 9 O py 38 0.120200 2 C pz
321 0.112155 12 H s
Vector 24 Occ=2.000000D+00 E=-5.089681D-01
MO Center= -7.1D-02, -5.1D-01, -6.9D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.160554 9 O py
Vector 25 Occ=2.000000D+00 E=-4.913783D-01
MO Center= -8.2D-02, 6.7D-01, 2.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.174653 3 C s 130 -0.153874 5 C s
Vector 26 Occ=2.000000D+00 E=-4.823173D-01
MO Center= 3.1D-01, -2.1D+00, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.187945 9 O px 268 0.181531 10 C px
243 0.160765 9 O px
Vector 27 Occ=2.000000D+00 E=-4.587836D-01
MO Center= -5.4D-02, 7.1D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.137182 6 C s 182 0.132804 7 O py
184 -0.125945 7 O s 299 0.126156 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.488983D-01
MO Center= -1.1D-01, 5.5D-01, 3.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.134829 7 O py 391 -0.122222 19 H s
Vector 29 Occ=2.000000D+00 E=-4.441088D-01
MO Center= -1.9D-01, -6.0D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 -0.185409 10 C py 8 0.177631 1 O py
10 0.159161 1 O s
Vector 30 Occ=2.000000D+00 E=-4.333010D-01
MO Center= 6.4D-01, -6.9D-01, -1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.207055 7 O px 185 0.180850 7 O px
152 0.154200 6 C px
Vector 31 Occ=2.000000D+00 E=-4.213581D-01
MO Center= -1.5D-01, 1.4D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.230082 3 C s 8 -0.193657 1 O py
182 0.169397 7 O py 37 0.150117 2 C py
Vector 32 Occ=2.000000D+00 E=-4.059832D-01
MO Center= -6.3D-01, 1.5D+00, 1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.217742 1 O px 36 0.187055 2 C px
11 0.180615 1 O px
Vector 33 Occ=2.000000D+00 E=-3.944826D-01
MO Center= 2.4D-01, 2.8D-01, -3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.188676 7 O py 186 0.155109 7 O py
96 -0.152994 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.840359D-01
MO Center= -3.7D-02, 6.3D-01, 2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.195610 4 C py 66 -0.172725 3 C py
298 0.164175 11 C py
Vector 35 Occ=2.000000D+00 E=-3.724527D-01
MO Center= 1.2D-01, -8.7D-01, -4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.169133 7 O px 185 0.154526 7 O px
239 -0.155044 9 O px
Vector 36 Occ=2.000000D+00 E=-3.428268D-01
MO Center= 1.6D-01, -1.9D+00, -7.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.216172 9 O pz 245 0.199873 9 O pz
242 0.166073 9 O s
Vector 37 Occ=2.000000D+00 E=-3.333393D-01
MO Center= 3.3D-02, 1.7D-01, -6.6D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.186188 9 O px 243 0.173237 9 O px
94 -0.155458 4 C px
Vector 38 Occ=2.000000D+00 E=-2.650971D-01
MO Center= 5.5D-02, 4.9D-01, 3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.190909 5 C px 297 -0.183165 11 C px
127 0.164144 5 C px 301 -0.156575 11 C px
Vector 39 Occ=2.000000D+00 E=-2.615817D-01
MO Center= -1.2D+00, 2.2D+00, 2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.319797 1 O pz 13 0.298364 1 O pz
5 0.221483 1 O pz 7 -0.198035 1 O px
11 -0.183511 1 O px 43 0.183902 2 C s
322 -0.166738 12 H s
Vector 40 Occ=2.000000D+00 E=-2.321590D-01
MO Center= 1.6D-01, -3.2D-01, -3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.195341 9 O px 243 0.191267 9 O px
210 -0.156411 8 C px
Vector 41 Occ=0.000000D+00 E=-6.651542D-02
MO Center= -5.4D-01, 1.2D+00, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.276033 2 C px 156 0.215469 6 C px
36 0.203747 2 C px 11 -0.202390 1 O px
102 -0.192672 4 C px 7 -0.187361 1 O px
73 0.177209 3 C px 42 0.163785 2 C pz
152 0.159674 6 C px 301 -0.156936 11 C px
Vector 42 Occ=0.000000D+00 E=-2.886483D-02
MO Center= 1.0D-01, 5.0D-01, -6.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.501961 5 C px 305 0.463989 11 C px
218 -0.343806 8 C px 102 -0.306026 4 C px
307 0.300369 11 C pz 127 0.285290 5 C px
220 -0.262691 8 C pz 214 -0.248034 8 C px
301 0.247162 11 C px 98 -0.239048 4 C px
Vector 43 Occ=0.000000D+00 E=-2.446749D-02
MO Center= 1.8D+00, 3.6D-01, -3.0D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.824076 10 C s 343 -1.727450 14 H s
43 1.450981 2 C s 133 -1.144473 5 C pz
353 -1.089311 15 H s 75 -1.042442 3 C pz
219 0.845240 8 C py 131 0.756380 5 C px
73 0.649231 3 C px 383 -0.589888 18 H s
Vector 44 Occ=0.000000D+00 E=-3.079107D-03
MO Center= 2.9D-01, -2.6D+00, -1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.523682 10 C s 43 2.239977 2 C s
393 -1.634158 19 H s 363 -1.405807 16 H s
383 -1.311049 18 H s 130 -1.255536 5 C s
373 -1.249298 17 H s 343 1.239958 14 H s
75 -1.121314 3 C pz 159 -1.108066 6 C s
Vector 45 Occ=0.000000D+00 E= 5.750314D-03
MO Center= -5.3D-01, 4.5D-01, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.346396 3 C s 343 -2.328973 14 H s
43 2.162642 2 C s 393 -2.122386 19 H s
323 -2.050162 12 H s 133 -1.973675 5 C pz
306 -1.535787 11 C py 75 -1.438234 3 C pz
162 1.384610 6 C pz 130 -1.342099 5 C s
Vector 46 Occ=0.000000D+00 E= 1.654542D-02
MO Center= 3.1D-01, 2.6D-01, -5.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.908804 5 C s 275 2.911197 10 C s
333 -2.393022 13 H s 43 -2.105804 2 C s
72 -1.934196 3 C s 393 1.926857 19 H s
343 -1.830022 14 H s 104 1.528971 4 C pz
103 1.478131 4 C py 363 -1.242860 16 H s
Vector 47 Occ=0.000000D+00 E= 2.205524D-02
MO Center= 3.1D-01, -8.4D-01, -7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -2.348490 18 H s 373 2.290242 17 H s
73 -0.665202 3 C px 276 -0.658393 10 C px
75 -0.495360 3 C pz 44 0.472390 2 C px
305 0.442534 11 C px 278 -0.431620 10 C pz
131 0.376721 5 C px 307 0.311767 11 C pz
Vector 48 Occ=0.000000D+00 E= 2.694462D-02
MO Center= -3.0D-01, -1.7D+00, 7.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.719908 3 C s 130 -4.125962 5 C s
43 -3.593677 2 C s 323 2.926298 12 H s
101 -2.423909 4 C s 162 2.048819 6 C pz
104 -1.971803 4 C pz 275 -1.902418 10 C s
393 -1.715880 19 H s 159 1.681212 6 C s
Vector 49 Occ=0.000000D+00 E= 2.850339D-02
MO Center= 3.1D-02, -1.7D+00, -4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.051583 5 C s 363 -3.906597 16 H s
103 -2.719686 4 C py 333 2.655692 13 H s
275 -2.383110 10 C s 72 -2.367875 3 C s
277 -2.352398 10 C py 383 1.967036 18 H s
373 1.934594 17 H s 43 -1.770275 2 C s
Vector 50 Occ=0.000000D+00 E= 3.833737D-02
MO Center= 1.7D-01, -8.5D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 2.379470 17 H s 383 -2.342664 18 H s
73 0.839887 3 C px 75 0.748554 3 C pz
44 -0.677741 2 C px 102 -0.603507 4 C px
276 -0.605599 10 C px 46 -0.335354 2 C pz
305 -0.324723 11 C px 278 -0.276239 10 C pz
Vector 51 Occ=0.000000D+00 E= 4.711536D-02
MO Center= -2.7D-01, 5.0D-01, 5.5D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.092356 3 C s 343 -4.079484 14 H s
333 3.469039 13 H s 393 -3.226678 19 H s
363 3.202030 16 H s 103 -2.578431 4 C py
130 -2.239745 5 C s 133 -2.175541 5 C pz
307 1.950047 11 C pz 373 -1.918486 17 H s
Vector 52 Occ=0.000000D+00 E= 5.768484D-02
MO Center= -4.6D-02, 6.4D-01, 2.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.666475 14 H s 333 -4.790109 13 H s
132 -4.710135 5 C py 393 -4.222594 19 H s
323 3.508945 12 H s 75 -3.279964 3 C pz
103 3.194623 4 C py 130 -3.154261 5 C s
101 3.125265 4 C s 43 2.864890 2 C s
Vector 53 Occ=0.000000D+00 E= 6.040736D-02
MO Center= -4.9D-01, 4.1D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.863847 3 C px 373 1.635521 17 H s
305 -1.391596 11 C px 383 -1.339880 18 H s
102 -1.086868 4 C px 104 -1.028396 4 C pz
44 -0.971524 2 C px 276 -0.973717 10 C px
72 0.937254 3 C s 75 0.843498 3 C pz
Vector 54 Occ=0.000000D+00 E= 6.735665D-02
MO Center= 9.0D-02, -4.5D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.321937 3 C s 130 -9.927335 5 C s
43 -8.314973 2 C s 101 -7.152899 4 C s
159 5.364161 6 C s 74 4.148871 3 C py
104 -3.306115 4 C pz 217 -3.102052 8 C s
219 2.652586 8 C py 393 -2.587978 19 H s
Vector 55 Occ=0.000000D+00 E= 6.969900D-02
MO Center= 2.4D-01, 1.3D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.159895 3 C s 130 -2.188029 5 C s
43 -1.296865 2 C s 101 -1.277697 4 C s
276 -1.218259 10 C px 131 1.198363 5 C px
305 -1.111422 11 C px 373 0.901567 17 H s
104 -0.876515 4 C pz 159 0.793020 6 C s
Vector 56 Occ=0.000000D+00 E= 8.347925D-02
MO Center= 1.8D+00, 6.6D-01, -2.9D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.671524 2 C s 75 -13.774049 3 C pz
159 -13.132302 6 C s 133 -10.114659 5 C pz
101 9.524277 4 C s 73 7.929729 3 C px
130 -6.843405 5 C s 343 -5.926218 14 H s
131 5.745219 5 C px 217 5.325814 8 C s
Vector 57 Occ=0.000000D+00 E= 8.704956D-02
MO Center= -2.9D-01, 1.1D+00, 7.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.242526 2 C s 159 -6.070283 6 C s
101 5.161636 4 C s 72 -4.387564 3 C s
333 -4.002283 13 H s 306 3.491924 11 C py
74 -3.364322 3 C py 75 -3.063707 3 C pz
132 -3.017022 5 C py 219 -3.019365 8 C py
Vector 58 Occ=0.000000D+00 E= 9.539659D-02
MO Center= -4.5D-02, -1.3D+00, -3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 3.586598 17 H s 383 -3.577246 18 H s
276 -2.743792 10 C px 278 -1.364735 10 C pz
160 1.203234 6 C px 133 -1.186851 5 C pz
131 -1.086548 5 C px 44 0.945631 2 C px
162 0.857565 6 C pz 382 -0.851893 18 H s
Vector 59 Occ=0.000000D+00 E= 1.051537D-01
MO Center= -1.0D-01, -2.6D-01, 4.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.717803 2 C s 130 -9.213132 5 C s
75 -8.819618 3 C pz 133 -7.856785 5 C pz
159 -7.619327 6 C s 393 -7.162310 19 H s
306 -5.696378 11 C py 343 -5.712149 14 H s
73 5.200710 3 C px 131 4.792577 5 C px
Vector 60 Occ=0.000000D+00 E= 1.072543D-01
MO Center= 5.9D-02, -7.7D-02, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.210330 2 C s 130 -4.194063 5 C s
133 -3.503074 5 C pz 73 3.344691 3 C px
75 -3.356848 3 C pz 159 -3.061777 6 C s
104 -2.947767 4 C pz 393 -2.867743 19 H s
275 -2.697421 10 C s 162 2.599222 6 C pz
Vector 61 Occ=0.000000D+00 E= 1.113363D-01
MO Center= 4.5D-01, -5.7D-01, -9.2D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.525876 2 C s 72 -10.855942 3 C s
159 -10.782301 6 C s 275 8.019415 10 C s
75 -6.636573 3 C pz 101 5.849016 4 C s
132 -4.728718 5 C py 393 -4.612100 19 H s
161 -4.431500 6 C py 343 4.237985 14 H s
Vector 62 Occ=0.000000D+00 E= 1.139084D-01
MO Center= -1.8D-01, -8.6D-01, 5.8D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.931933 10 C s 72 10.116782 3 C s
159 8.450680 6 C s 43 -7.474003 2 C s
219 6.495058 8 C py 132 4.843324 5 C py
46 4.447403 2 C pz 74 4.375815 3 C py
323 -4.014240 12 H s 101 -3.956375 4 C s
Vector 63 Occ=0.000000D+00 E= 1.164645D-01
MO Center= 2.5D-01, 2.3D-01, -4.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.081948 10 C s 219 8.633967 8 C py
307 -5.748933 11 C pz 220 5.201788 8 C pz
277 4.755932 10 C py 75 4.505047 3 C pz
101 -3.974932 4 C s 132 3.969422 5 C py
333 -3.680049 13 H s 393 3.559445 19 H s
Vector 64 Occ=0.000000D+00 E= 1.231827D-01
MO Center= -1.4D-01, -5.3D-01, -1.3D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.418418 3 C s 43 -22.904770 2 C s
159 15.629161 6 C s 130 -11.988609 5 C s
101 -10.462236 4 C s 219 -10.033468 8 C py
162 7.074962 6 C pz 161 5.636265 6 C py
46 5.447324 2 C pz 74 5.032983 3 C py
Vector 65 Occ=0.000000D+00 E= 1.292852D-01
MO Center= -4.3D-01, -1.4D+00, 4.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.337064 3 C s 130 -12.143637 5 C s
43 6.494566 2 C s 275 -5.945067 10 C s
323 -5.580531 12 H s 74 5.399168 3 C py
104 -5.022643 4 C pz 306 -4.644261 11 C py
75 -4.046544 3 C pz 363 3.897032 16 H s
Vector 66 Occ=0.000000D+00 E= 1.305619D-01
MO Center= -1.5D-01, 8.3D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.600512 3 C s 130 -2.739799 5 C s
104 -2.264113 4 C pz 131 2.142918 5 C px
383 2.112244 18 H s 373 -2.033940 17 H s
276 1.842714 10 C px 75 -1.373042 3 C pz
46 1.277433 2 C pz 74 1.259716 3 C py
Vector 67 Occ=0.000000D+00 E= 1.386750D-01
MO Center= -1.1D-01, -1.8D+00, -3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.184650 3 C s 363 -7.491755 16 H s
159 5.915998 6 C s 74 5.464140 3 C py
277 -5.089628 10 C py 43 -4.580308 2 C s
101 -3.430050 4 C s 373 3.149840 17 H s
383 3.139445 18 H s 306 -3.059576 11 C py
Vector 68 Occ=0.000000D+00 E= 1.423032D-01
MO Center= -1.6D-01, -1.2D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 3.323450 11 C px 218 -2.871643 8 C px
373 2.699862 17 H s 383 -2.657128 18 H s
307 2.435463 11 C pz 220 -2.195333 8 C pz
75 -2.031252 3 C pz 43 1.879596 2 C s
72 -1.784589 3 C s 73 -1.718185 3 C px
Vector 69 Occ=0.000000D+00 E= 1.458536D-01
MO Center= -6.1D-01, -3.0D-01, 9.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.149970 2 C s 159 -11.972833 6 C s
75 -9.924599 3 C pz 101 8.297372 4 C s
130 -8.049202 5 C s 104 -7.800574 4 C pz
46 -7.732084 2 C pz 132 -6.948498 5 C py
323 6.853779 12 H s 72 -5.906194 3 C s
Vector 70 Occ=0.000000D+00 E= 1.496622D-01
MO Center= 8.2D-02, 1.3D+00, 7.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.433910 2 C s 103 8.999702 4 C py
72 -8.195873 3 C s 159 -8.236791 6 C s
333 -8.151407 13 H s 101 7.909098 4 C s
132 -6.719428 5 C py 75 -5.062709 3 C pz
323 -3.767525 12 H s 162 3.580982 6 C pz
Vector 71 Occ=0.000000D+00 E= 1.553760D-01
MO Center= 6.2D-01, 1.2D+00, -6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.978474 4 C py 343 8.890591 14 H s
130 -8.431262 5 C s 132 -8.210061 5 C py
333 -7.409489 13 H s 43 5.718095 2 C s
162 -5.164524 6 C pz 275 -5.070122 10 C s
102 4.580703 4 C px 104 -4.405230 4 C pz
Vector 72 Occ=0.000000D+00 E= 1.605711D-01
MO Center= 2.3D-01, 1.4D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 4.198009 6 C px 162 3.793926 6 C pz
133 -3.730806 5 C pz 75 -3.691786 3 C pz
373 -3.624808 17 H s 73 -3.282716 3 C px
383 3.132441 18 H s 102 3.069914 4 C px
220 -3.032988 8 C pz 131 -2.866429 5 C px
Vector 73 Occ=0.000000D+00 E= 1.621375D-01
MO Center= -7.7D-01, -7.9D-01, 1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.797856 3 C s 130 -14.943945 5 C s
393 -10.532408 19 H s 43 -9.551364 2 C s
101 -8.832745 4 C s 74 7.311533 3 C py
323 7.029853 12 H s 159 6.963631 6 C s
306 -6.868785 11 C py 104 -6.495895 4 C pz
Vector 74 Occ=0.000000D+00 E= 1.665713D-01
MO Center= 1.0D-01, -6.1D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.839748 3 C s 73 4.590683 3 C px
130 -3.473776 5 C s 104 -2.822834 4 C pz
75 2.689887 3 C pz 305 -2.458011 11 C px
101 -2.371742 4 C s 43 -2.143284 2 C s
159 1.893577 6 C s 382 1.483028 18 H s
Vector 75 Occ=0.000000D+00 E= 1.717056D-01
MO Center= 3.4D-01, -3.3D-01, -6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.555719 3 C s 130 -29.239992 5 C s
104 -16.424865 4 C pz 75 -10.447747 3 C pz
102 10.485447 4 C px 133 -6.945026 5 C pz
73 6.862586 3 C px 307 6.709015 11 C pz
132 -6.570782 5 C py 220 -5.675645 8 C pz
Vector 76 Occ=0.000000D+00 E= 1.789163D-01
MO Center= 6.6D-02, -9.7D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.473288 8 C px 160 -4.600991 6 C px
373 4.234417 17 H s 383 -4.001809 18 H s
305 -3.634099 11 C px 130 -3.311144 5 C s
131 3.163751 5 C px 43 3.127517 2 C s
276 -3.018956 10 C px 104 -2.915160 4 C pz
Vector 77 Occ=0.000000D+00 E= 1.841495D-01
MO Center= -3.4D-01, 6.0D-01, 6.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.686483 2 C s 130 -18.482013 5 C s
104 -12.346981 4 C pz 159 -11.459630 6 C s
75 -11.171233 3 C pz 133 -10.049134 5 C pz
72 8.534984 3 C s 102 7.196831 4 C px
73 6.898848 3 C px 333 6.464621 13 H s
Vector 78 Occ=0.000000D+00 E= 1.929369D-01
MO Center= -1.1D-01, -2.1D-02, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.387488 3 C s 43 -23.608659 2 C s
130 -19.488477 5 C s 159 15.504604 6 C s
101 -15.306501 4 C s 74 10.448567 3 C py
46 7.863976 2 C pz 217 -6.627190 8 C s
44 -4.534665 2 C px 393 4.546134 19 H s
Vector 79 Occ=0.000000D+00 E= 1.954926D-01
MO Center= 4.2D-01, -3.4D-01, -7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 5.470079 3 C px 131 4.843636 5 C px
160 -4.355279 6 C px 218 4.345163 8 C px
104 -3.949830 4 C pz 305 -3.946602 11 C px
43 3.842935 2 C s 102 -3.118396 4 C px
130 -2.382407 5 C s 307 -2.200705 11 C pz
Vector 80 Occ=0.000000D+00 E= 1.996139D-01
MO Center= 3.6D-02, 5.4D-01, 5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.800741 3 C s 43 -21.688416 2 C s
159 15.078594 6 C s 101 -12.011082 4 C s
161 9.194675 6 C py 75 8.654594 3 C pz
130 -8.022635 5 C s 46 6.038195 2 C pz
217 -5.628174 8 C s 103 5.013918 4 C py
Vector 81 Occ=0.000000D+00 E= 2.055921D-01
MO Center= 5.9D-01, -9.8D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.601551 3 C s 130 -33.748509 5 C s
219 15.845183 8 C py 74 15.159785 3 C py
133 -14.009708 5 C pz 101 -13.894695 4 C s
104 -12.588798 4 C pz 162 11.123033 6 C pz
275 10.090706 10 C s 306 -9.163171 11 C py
Vector 82 Occ=0.000000D+00 E= 2.245345D-01
MO Center= -4.3D-02, -4.2D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.100711 2 C s 159 -14.894327 6 C s
72 -10.864315 3 C s 132 -10.012468 5 C py
104 -9.735042 4 C pz 219 -7.732294 8 C py
46 -6.721070 2 C pz 130 -6.461548 5 C s
102 6.381934 4 C px 101 5.636018 4 C s
Vector 83 Occ=0.000000D+00 E= 2.358210D-01
MO Center= 7.4D-02, 1.0D-02, -7.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.308515 3 C s 130 -17.458011 5 C s
275 -10.429285 10 C s 104 -8.632685 4 C pz
219 -7.753100 8 C py 75 -7.289411 3 C pz
102 5.423014 4 C px 73 5.199623 3 C px
213 4.746053 8 C s 304 4.249398 11 C s
Vector 84 Occ=0.000000D+00 E= 2.433360D-01
MO Center= 5.3D-01, 1.3D-01, -9.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.289469 2 C s 75 -19.741520 3 C pz
159 -19.312867 6 C s 130 -18.289116 5 C s
133 -13.274751 5 C pz 101 11.218692 4 C s
73 11.110440 3 C px 104 -10.343405 4 C pz
132 -9.086648 5 C py 275 -8.135457 10 C s
Vector 85 Occ=0.000000D+00 E= 2.466836D-01
MO Center= -1.9D-01, 3.3D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -57.294930 5 C s 72 53.664778 3 C s
104 -30.245254 4 C pz 102 19.743339 4 C px
75 -18.334608 3 C pz 132 -15.922791 5 C py
43 14.836463 2 C s 133 -12.429094 5 C pz
73 11.642081 3 C px 74 11.096751 3 C py
Vector 86 Occ=0.000000D+00 E= 2.529899D-01
MO Center= 3.8D-01, -8.4D-02, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -8.225377 8 C py 73 7.772244 3 C px
130 -6.951446 5 C s 43 6.164361 2 C s
132 -5.919688 5 C py 159 -5.828734 6 C s
306 5.509081 11 C py 160 -5.187409 6 C px
131 4.633142 5 C px 104 -4.256633 4 C pz
Vector 87 Occ=0.000000D+00 E= 2.557654D-01
MO Center= 1.9D-01, 2.2D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 14.178066 8 C py 306 -9.885301 11 C py
103 -5.754171 4 C py 101 -5.713982 4 C s
220 5.342678 8 C pz 104 -5.013929 4 C pz
393 -4.746039 19 H s 74 4.581925 3 C py
132 4.495398 5 C py 162 -4.386670 6 C pz
Vector 88 Occ=0.000000D+00 E= 2.610933D-01
MO Center= 2.9D-02, 4.2D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.265418 3 C s 43 -20.953322 2 C s
130 -19.411433 5 C s 159 18.148619 6 C s
101 -17.992311 4 C s 275 15.478706 10 C s
74 13.255139 3 C py 219 10.521670 8 C py
162 9.475779 6 C pz 161 8.382272 6 C py
Vector 89 Occ=0.000000D+00 E= 2.680163D-01
MO Center= -3.4D-01, 6.6D-01, 7.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 79.547892 2 C s 159 -51.830383 6 C s
72 -49.559047 3 C s 75 -34.154575 3 C pz
101 33.979278 4 C s 132 -20.041522 5 C py
73 18.691572 3 C px 46 -12.850583 2 C pz
104 -12.586280 4 C pz 161 -12.555534 6 C py
Vector 90 Occ=0.000000D+00 E= 2.751294D-01
MO Center= 6.2D-01, 1.0D-02, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.867297 2 C s 159 -21.645847 6 C s
75 -19.602236 3 C pz 130 -15.509045 5 C s
133 -15.186085 5 C pz 73 11.256010 3 C px
101 10.399695 4 C s 104 -9.619657 4 C pz
131 8.630389 5 C px 343 -6.558870 14 H s
Vector 91 Occ=0.000000D+00 E= 2.837828D-01
MO Center= -6.8D-01, 1.8D+00, 1.6D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.932365 3 C s 130 -7.792071 5 C s
75 -4.490607 3 C pz 305 -4.204150 11 C px
104 -4.019171 4 C pz 218 4.003165 8 C px
73 3.398598 3 C px 160 -3.336771 6 C px
219 -3.260235 8 C py 43 3.214907 2 C s
Vector 92 Occ=0.000000D+00 E= 2.892467D-01
MO Center= -6.1D-01, 2.3D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.248863 5 C s 43 -21.980491 2 C s
72 -21.723314 3 C s 75 20.000156 3 C pz
104 14.858782 4 C pz 132 13.057484 5 C py
159 12.676220 6 C s 73 -12.091214 3 C px
133 11.181707 5 C pz 219 10.876043 8 C py
Vector 93 Occ=0.000000D+00 E= 2.901914D-01
MO Center= 4.2D-02, 8.6D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.903089 3 C s 130 -21.336371 5 C s
275 -15.927115 10 C s 219 -15.828356 8 C py
104 -12.719821 4 C pz 220 -11.077061 8 C pz
75 -10.995982 3 C pz 133 -10.973048 5 C pz
307 9.897825 11 C pz 162 8.142409 6 C pz
Vector 94 Occ=0.000000D+00 E= 2.994431D-01
MO Center= 1.3D-02, -5.7D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.615383 5 C s 72 -24.120059 3 C s
75 20.893003 3 C pz 104 18.643201 4 C pz
43 -18.073116 2 C s 159 13.720436 6 C s
73 -12.561467 3 C px 275 -11.945319 10 C s
307 -11.722303 11 C pz 102 -11.304120 4 C px
Vector 95 Occ=0.000000D+00 E= 3.038016D-01
MO Center= 1.0D-01, 1.3D-02, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.824136 5 C s 43 -18.335631 2 C s
104 16.884043 4 C pz 132 16.689556 5 C py
72 -11.171821 3 C s 75 11.192868 3 C pz
102 -11.034833 4 C px 159 10.680466 6 C s
275 9.292808 10 C s 46 7.491044 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.149670D-01
MO Center= 1.1D-02, -1.9D+00, -6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.088710 3 C s 218 5.021279 8 C px
160 -4.561143 6 C px 247 -2.893486 9 O px
130 -2.731156 5 C s 43 -2.541112 2 C s
220 2.371644 8 C pz 373 -2.153406 17 H s
131 2.070944 5 C px 101 -2.044022 4 C s
Vector 97 Occ=0.000000D+00 E= 3.262650D-01
MO Center= 1.7D-01, 4.1D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.600245 2 C s 159 -22.530164 6 C s
72 -21.585988 3 C s 75 -14.816121 3 C pz
101 13.379010 4 C s 133 -10.554818 5 C pz
161 -9.309763 6 C py 188 9.087058 7 O s
103 -8.823134 4 C py 73 8.548431 3 C px
Vector 98 Occ=0.000000D+00 E= 3.308254D-01
MO Center= -2.7D-01, 2.0D-01, 5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 67.756106 3 C s 130 -47.499454 5 C s
104 -24.613278 4 C pz 101 -19.712782 4 C s
74 19.311573 3 C py 102 15.180106 4 C px
159 10.957397 6 C s 275 -10.589757 10 C s
161 9.237908 6 C py 43 -8.380881 2 C s
Vector 99 Occ=0.000000D+00 E= 3.407766D-01
MO Center= 1.1D-01, 4.8D-01, 6.0D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.712409 2 C s 103 6.381824 4 C py
133 -6.077079 5 C pz 246 -5.568862 9 O s
126 5.490848 5 C s 333 -4.722733 13 H s
130 -4.265218 5 C s 343 -4.130306 14 H s
307 -4.013290 11 C pz 217 3.910199 8 C s
Vector 100 Occ=0.000000D+00 E= 3.503364D-01
MO Center= 2.2D-01, -9.0D-01, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.493226 2 C s 219 -10.899823 8 C py
132 -10.422484 5 C py 159 -9.262497 6 C s
130 -8.874698 5 C s 306 8.024162 11 C py
104 -7.262909 4 C pz 103 6.659863 4 C py
74 -6.368377 3 C py 101 6.308624 4 C s
Vector 101 Occ=0.000000D+00 E= 3.600992D-01
MO Center= -3.7D-01, 5.2D-01, 8.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.387722 3 C s 43 -29.136340 2 C s
159 29.056526 6 C s 101 -22.581755 4 C s
74 20.700186 3 C py 130 -19.048808 5 C s
219 13.253211 8 C py 75 11.842700 3 C pz
217 -10.992745 8 C s 188 -10.241199 7 O s
Vector 102 Occ=0.000000D+00 E= 3.605150D-01
MO Center= -2.9D-01, -3.2D-01, 4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 13.526410 11 C py 103 12.370942 4 C py
72 -12.193336 3 C s 74 -10.649057 3 C py
393 9.067569 19 H s 333 -8.631875 13 H s
246 7.275178 9 O s 132 -7.168031 5 C py
343 7.090912 14 H s 130 6.376005 5 C s
Vector 103 Occ=0.000000D+00 E= 3.648599D-01
MO Center= -7.0D-02, 2.7D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.061821 5 C s 72 10.652274 3 C s
104 -8.171682 4 C pz 75 -7.693942 3 C pz
43 7.231278 2 C s 307 6.962006 11 C pz
246 -5.808954 9 O s 393 -5.039315 19 H s
220 -4.774174 8 C pz 73 4.716138 3 C px
Vector 104 Occ=0.000000D+00 E= 3.732857D-01
MO Center= 1.6D-01, 3.3D-02, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.623321 2 C s 159 -32.765448 6 C s
72 -26.825347 3 C s 75 -20.061832 3 C pz
101 18.268075 4 C s 162 -13.195323 6 C pz
73 11.034002 3 C px 104 -11.044210 4 C pz
130 -10.936091 5 C s 132 -10.101632 5 C py
Vector 105 Occ=0.000000D+00 E= 3.860316D-01
MO Center= -4.1D-01, 1.3D+00, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.652716 3 C s 43 -15.191791 2 C s
159 14.793082 6 C s 74 12.772894 3 C py
101 -12.129268 4 C s 130 -9.141984 5 C s
162 7.901829 6 C pz 75 7.807444 3 C pz
306 -6.372245 11 C py 219 6.321215 8 C py
Vector 106 Occ=0.000000D+00 E= 3.902515D-01
MO Center= -8.0D-02, -4.8D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.057976 3 C s 130 -24.108009 5 C s
74 10.657782 3 C py 104 -9.325334 4 C pz
103 8.183061 4 C py 101 -7.549599 4 C s
102 6.694348 4 C px 188 6.553765 7 O s
162 6.066154 6 C pz 159 6.005472 6 C s
Vector 107 Occ=0.000000D+00 E= 4.121389D-01
MO Center= 9.2D-02, -6.2D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 13.486723 8 C py 72 13.074003 3 C s
159 9.992750 6 C s 275 9.395778 10 C s
101 -9.106483 4 C s 306 -8.411229 11 C py
74 7.911018 3 C py 220 6.003689 8 C pz
43 -5.777945 2 C s 130 -5.707299 5 C s
Vector 108 Occ=0.000000D+00 E= 4.323935D-01
MO Center= 3.4D-01, -2.8D+00, -1.3D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 2.305428 6 C px 218 -2.256089 8 C px
219 2.013577 8 C py 372 -1.937654 17 H s
276 1.790905 10 C px 382 1.675850 18 H s
306 -1.416797 11 C py 373 -1.346274 17 H s
43 1.233676 2 C s 383 1.199812 18 H s
Vector 109 Occ=0.000000D+00 E= 4.379941D-01
MO Center= -1.9D-01, 8.3D-01, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -15.704493 3 C pz 43 15.411926 2 C s
130 -15.089491 5 C s 159 -13.507777 6 C s
104 -9.374930 4 C pz 300 -8.530246 11 C s
73 8.486516 3 C px 133 -7.065655 5 C pz
306 7.033986 11 C py 307 6.992150 11 C pz
Vector 110 Occ=0.000000D+00 E= 4.472341D-01
MO Center= 1.5D-01, 2.7D-01, -9.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.149699 2 C s 159 -22.815300 6 C s
75 -16.815494 3 C pz 72 -13.721447 3 C s
101 12.455094 4 C s 188 11.305370 7 O s
73 9.413220 3 C px 130 -8.467492 5 C s
133 -7.761987 5 C pz 97 -7.674478 4 C s
Vector 111 Occ=0.000000D+00 E= 4.634793D-01
MO Center= -7.0D-02, 1.3D+00, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.819473 3 C s 130 -20.123867 5 C s
101 -9.623376 4 C s 104 -6.796218 4 C pz
43 -6.306764 2 C s 219 6.153911 8 C py
74 5.905695 3 C py 275 5.813835 10 C s
300 -5.232244 11 C s 14 5.088847 1 O s
Vector 112 Occ=0.000000D+00 E= 4.755972D-01
MO Center= 1.7D-01, 7.8D-01, -5.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.551023 5 C s 43 -1.923051 2 C s
72 -1.542929 3 C s 73 -1.326553 3 C px
104 1.267900 4 C pz 155 1.251139 6 C s
159 1.239866 6 C s 133 1.066247 5 C pz
75 0.997556 3 C pz 132 0.883784 5 C py
Vector 113 Occ=0.000000D+00 E= 4.861305D-01
MO Center= 2.1D-02, 2.8D-01, -5.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.979795 2 C s 159 -14.368203 6 C s
72 -12.691735 3 C s 75 -8.960317 3 C pz
219 7.942394 8 C py 39 7.096315 2 C s
130 -5.797779 5 C s 101 5.529327 4 C s
188 5.133733 7 O s 73 5.096711 3 C px
Vector 114 Occ=0.000000D+00 E= 4.886602D-01
MO Center= -1.0D-01, -3.7D-01, 3.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.669052 2 C s 159 -12.015749 6 C s
75 -8.940104 3 C pz 101 8.608656 4 C s
72 -6.337571 3 C s 73 4.922292 3 C px
130 -4.788944 5 C s 132 -4.695930 5 C py
219 -3.971118 8 C py 323 -3.564008 12 H s
Vector 115 Occ=0.000000D+00 E= 5.023818D-01
MO Center= -2.3D-02, -7.4D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.070803 2 C s 159 -7.023202 6 C s
72 -5.471098 3 C s 75 -5.051894 3 C pz
101 4.945212 4 C s 73 3.501802 3 C px
213 2.999075 8 C s 300 -2.680542 11 C s
133 -2.246539 5 C pz 104 -2.148291 4 C pz
center of mass
--------------
x = -0.02053759 y = 0.08489338 z = 0.06087474
moments of inertia (a.u.)
------------------
3031.156008974065 318.704400490666 640.667062920371
318.704400490666 1636.750754389052 -936.217306340601
640.667062920371 -936.217306340601 2086.999057575774
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.729031 0.300032 0.300032 0.128967
1 0 1 0 -0.943785 -1.267431 -1.267431 1.591077
1 0 0 1 -1.503291 -0.933188 -0.933188 0.363086
2 2 0 0 -47.330579 -119.426319 -119.426319 191.522059
2 1 1 0 3.985230 83.217631 83.217631 -162.450031
2 1 0 1 -2.155175 172.640361 172.640361 -347.435898
2 0 2 0 -51.489071 -503.234066 -503.234066 954.979061
2 0 1 1 -6.795788 -250.408876 -250.408876 494.021965
2 0 0 2 -46.742644 -373.573656 -373.573656 700.404668
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.245710 5.190489 4.917942 0.000055 -0.000161 -0.000136
2 C -2.194490 2.971135 4.358513 0.000036 0.000153 0.000009
3 C -0.975498 1.926391 2.084849 -0.000222 -0.000104 0.000182
4 C 0.259003 3.491078 0.351511 0.000084 0.000073 -0.000197
5 C 1.376940 2.419403 -1.744886 0.000055 -0.000190 0.000072
6 C 1.302390 -0.186622 -2.181114 -0.000073 0.000158 -0.000284
7 O 2.444879 -1.199532 -4.271415 0.000120 0.000191 0.000078
8 C 0.056249 -1.779613 -0.456124 0.000077 -0.000140 0.000441
9 O -0.202429 -4.336699 -0.581073 -0.000396 0.000191 -0.000349
10 C 0.689000 -5.814886 -2.661932 0.000224 0.000180 0.000044
11 C -1.055636 -0.667286 1.655305 0.000160 0.000055 0.000043
12 H -3.107714 1.545215 5.591370 -0.000025 -0.000142 0.000020
13 H 0.323446 5.504787 0.677007 0.000039 0.000062 -0.000080
14 H 2.350279 3.600800 -3.107343 0.000051 0.000068 -0.000052
15 H 3.174445 0.142004 -5.256969 -0.000190 -0.000127 0.000047
16 H 0.106359 -7.733871 -2.221656 -0.000047 -0.000043 0.000020
17 H 2.736506 -5.732720 -2.824212 0.000035 -0.000082 0.000074
18 H -0.170158 -5.221041 -4.432756 0.000011 -0.000035 0.000022
19 H -2.005865 -1.905763 2.977282 0.000007 -0.000106 0.000046
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.27 |
----------------------------------------
| WALL | 0.01 | 15.36 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -535.49035251 -1.5D-05 0.00030 0.00008 0.00361 0.01226 422.9
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 1.21147 -0.00019
2 Stretch 2 3 1.47288 -0.00017
3 Stretch 2 12 1.10839 0.00012
4 Stretch 3 4 1.39774 0.00030
5 Stretch 3 11 1.39186 -0.00010
6 Stretch 4 5 1.37923 -0.00008
7 Stretch 4 13 1.07998 0.00005
8 Stretch 5 6 1.39879 -0.00017
9 Stretch 5 14 1.08441 0.00010
10 Stretch 6 7 1.36981 -0.00016
11 Stretch 6 8 1.40666 0.00015
12 Stretch 7 15 0.96178 -0.00019
13 Stretch 8 9 1.36166 -0.00019
14 Stretch 8 11 1.39322 -0.00014
15 Stretch 9 10 1.43070 -0.00006
16 Stretch 10 16 1.08653 0.00006
17 Stretch 10 17 1.08776 0.00003
18 Stretch 10 18 1.08792 -0.00003
19 Stretch 11 19 1.08247 0.00009
20 Bend 1 2 3 124.98024 -0.00005
21 Bend 1 2 12 120.42263 0.00007
22 Bend 2 3 4 121.22521 0.00007
23 Bend 2 3 11 119.35389 -0.00004
24 Bend 3 2 12 114.59713 -0.00002
25 Bend 3 4 5 118.99469 -0.00003
26 Bend 3 4 13 119.64317 0.00007
27 Bend 3 11 8 122.32480 -0.00004
28 Bend 3 11 19 120.37387 0.00005
29 Bend 4 3 11 119.42090 -0.00003
30 Bend 4 5 6 121.73655 -0.00002
31 Bend 4 5 14 120.09635 0.00000
32 Bend 5 4 13 121.36204 -0.00004
33 Bend 5 6 7 120.43736 -0.00003
34 Bend 5 6 8 119.79792 0.00004
35 Bend 6 5 14 118.16697 0.00002
36 Bend 6 7 15 109.03956 -0.00001
37 Bend 6 8 9 127.67211 -0.00007
38 Bend 6 8 11 117.72411 0.00007
39 Bend 7 6 8 119.76405 -0.00001
40 Bend 8 9 10 123.19904 0.00004
41 Bend 8 11 19 117.30126 -0.00001
42 Bend 9 8 11 114.60323 0.00000
43 Bend 9 10 16 104.61906 -0.00004
44 Bend 9 10 17 111.55092 -0.00000
45 Bend 9 10 18 111.54437 0.00003
46 Bend 16 10 17 109.69054 -0.00002
47 Bend 16 10 18 109.63799 -0.00001
48 Bend 17 10 18 109.67705 0.00003
49 Torsion 1 2 3 4 0.12867 0.00001
50 Torsion 1 2 3 11 -179.85663 -0.00000
51 Torsion 2 3 4 5 179.82845 -0.00001
52 Torsion 2 3 4 13 -0.05527 -0.00001
53 Torsion 2 3 11 8 179.96228 -0.00000
54 Torsion 2 3 11 19 0.06485 0.00000
55 Torsion 3 4 5 6 0.12123 0.00002
56 Torsion 3 4 5 14 -179.74852 -0.00000
57 Torsion 3 11 8 6 0.29197 0.00001
58 Torsion 3 11 8 9 -179.95583 0.00004
59 Torsion 4 3 2 12 -179.86409 0.00001
60 Torsion 4 3 11 8 -0.02330 -0.00001
61 Torsion 4 3 11 19 -179.92072 -0.00000
62 Torsion 4 5 6 7 -179.54842 -0.00003
63 Torsion 4 5 6 8 0.15374 -0.00002
64 Torsion 5 4 3 11 -0.18625 -0.00000
65 Torsion 5 6 7 15 -1.32609 -0.00005
66 Torsion 5 6 8 9 179.93232 -0.00003
67 Torsion 5 6 8 11 -0.35232 0.00000
68 Torsion 6 5 4 13 -179.99712 0.00001
69 Torsion 6 8 9 10 -3.62282 0.00023
70 Torsion 6 8 11 19 -179.80761 0.00000
71 Torsion 7 6 5 14 0.32375 -0.00001
72 Torsion 7 6 8 9 -0.36349 -0.00002
73 Torsion 7 6 8 11 179.35186 0.00001
74 Torsion 8 6 5 14 -179.97409 -0.00000
75 Torsion 8 6 7 15 178.97164 -0.00006
76 Torsion 8 9 10 16 -177.15547 0.00003
77 Torsion 8 9 10 17 64.32883 0.00008
78 Torsion 8 9 10 18 -58.70566 0.00001
79 Torsion 9 8 11 19 -0.05541 0.00003
80 Torsion 10 9 8 11 176.65431 0.00019
81 Torsion 11 3 2 12 0.15060 -0.00000
82 Torsion 11 3 4 13 179.93003 0.00000
83 Torsion 13 4 5 14 0.13313 -0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.66915E-07
Largest S eigenvalue : 7.26558E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
5.67D-07 1.24D-06 3.51D-06 5.22D-06 7.27D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 370.5
Time prior to 1st pass: 370.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4903423957 -1.12D+03 4.34D-05 8.80D-05 375.4
d= 0,ls=0.0,diis 2 -535.4903581692 -1.58D-05 3.78D-06 1.07D-06 380.4
d= 0,ls=0.0,diis 3 -535.4903582669 -9.77D-08 1.81D-06 8.21D-07 385.3
Total DFT energy = -535.490358266885
One electron energy = -1880.295918821922
Coulomb energy = 836.070255978551
Exchange-Corr. energy = -72.238366182896
Nuclear repulsion energy = 580.973670759383
Numeric. integr. density = 79.999981025771
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019195D+01
MO Center= 8.6D-02, 1.8D+00, 2.6D-01, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.541833 4 C s 89 0.433966 4 C s
59 -0.158476 3 C s
Vector 12 Occ=2.000000D+00 E=-1.096399D+00
MO Center= 1.0D+00, -7.1D-01, -1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.457907 7 O s 184 0.313052 7 O s
238 0.202066 9 O s 176 -0.155472 7 O s
Vector 13 Occ=2.000000D+00 E=-1.072580D+00
MO Center= 2.1D-01, -1.8D+00, -7.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.462537 9 O s 242 0.322059 9 O s
180 -0.219481 7 O s 184 -0.177913 7 O s
213 0.161833 8 C s 234 -0.156290 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046344D+00
MO Center= -1.2D+00, 2.4D+00, 2.5D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483125 1 O s 10 0.316012 1 O s
35 0.214336 2 C s 2 -0.164877 1 O s
Vector 15 Occ=2.000000D+00 E=-8.775080D-01
MO Center= 3.6D-02, 4.3D-01, 4.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221535 3 C s 296 0.217614 11 C s
93 0.207663 4 C s 122 0.197484 5 C s
209 0.175163 8 C s 151 0.172729 6 C s
Vector 16 Occ=2.000000D+00 E=-7.815130D-01
MO Center= 1.1D-01, -4.3D-01, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.266163 8 C s 93 -0.235923 4 C s
267 -0.202175 10 C s 122 -0.182021 5 C s
296 0.155645 11 C s
Vector 17 Occ=2.000000D+00 E=-7.775845D-01
MO Center= 3.5D-03, 5.7D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.263247 3 C s 151 -0.245348 6 C s
122 -0.226865 5 C s 296 0.190645 11 C s
Vector 18 Occ=2.000000D+00 E=-7.126131D-01
MO Center= 3.2D-01, -1.5D+00, -9.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.328668 10 C s 93 -0.173929 4 C s
151 0.158866 6 C s
Vector 19 Occ=2.000000D+00 E=-6.657092D-01
MO Center= -3.9D-03, -7.9D-02, -1.4D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.219923 11 C s 35 0.203234 2 C s
151 0.173952 6 C s
Vector 20 Occ=2.000000D+00 E=-6.440776D-01
MO Center= 6.6D-02, 7.5D-01, 6.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229629 4 C s 35 -0.186938 2 C s
122 -0.187320 5 C s
Vector 21 Occ=2.000000D+00 E=-5.806238D-01
MO Center= -1.5D-01, -3.2D-01, 1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.218688 2 C s 209 0.163209 8 C s
Vector 22 Occ=2.000000D+00 E=-5.739673D-01
MO Center= 5.8D-01, -7.3D-02, -9.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.205480 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.338582D-01
MO Center= -9.6D-02, 9.4D-02, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.123891 9 O py 38 0.120323 2 C pz
321 0.112223 12 H s
Vector 24 Occ=2.000000D+00 E=-5.089960D-01
MO Center= -7.0D-02, -5.2D-01, -8.0D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.160694 9 O py
Vector 25 Occ=2.000000D+00 E=-4.913959D-01
MO Center= -8.1D-02, 6.6D-01, 2.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.175083 3 C s 130 -0.153970 5 C s
Vector 26 Occ=2.000000D+00 E=-4.822210D-01
MO Center= 3.1D-01, -2.1D+00, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.187819 9 O px 268 0.181757 10 C px
243 0.160732 9 O px
Vector 27 Occ=2.000000D+00 E=-4.587458D-01
MO Center= -5.3D-02, 7.1D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.137208 6 C s 182 0.132834 7 O py
184 -0.125973 7 O s 299 0.126064 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.488699D-01
MO Center= -1.1D-01, 5.5D-01, 3.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.133825 7 O py 391 -0.122244 19 H s
Vector 29 Occ=2.000000D+00 E=-4.441555D-01
MO Center= -1.9D-01, -5.9D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 -0.184852 10 C py 8 0.176511 1 O py
10 0.158125 1 O s
Vector 30 Occ=2.000000D+00 E=-4.332202D-01
MO Center= 6.4D-01, -6.9D-01, -1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.206798 7 O px 185 0.180677 7 O px
152 0.154025 6 C px
Vector 31 Occ=2.000000D+00 E=-4.213886D-01
MO Center= -1.5D-01, 1.4D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.229991 3 C s 8 -0.193866 1 O py
182 0.169559 7 O py 37 0.150328 2 C py
Vector 32 Occ=2.000000D+00 E=-4.059671D-01
MO Center= -6.3D-01, 1.5D+00, 1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.217629 1 O px 36 0.186950 2 C px
11 0.180532 1 O px
Vector 33 Occ=2.000000D+00 E=-3.944939D-01
MO Center= 2.5D-01, 2.8D-01, -3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.188889 7 O py 186 0.155331 7 O py
96 -0.153006 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.840437D-01
MO Center= -3.7D-02, 6.3D-01, 2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.195522 4 C py 66 -0.172654 3 C py
298 0.164131 11 C py
Vector 35 Occ=2.000000D+00 E=-3.723919D-01
MO Center= 1.2D-01, -8.6D-01, -4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.168881 7 O px 185 0.154366 7 O px
239 -0.155086 9 O px
Vector 36 Occ=2.000000D+00 E=-3.429265D-01
MO Center= 1.6D-01, -1.9D+00, -7.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.216966 9 O pz 245 0.200544 9 O pz
242 0.165733 9 O s
Vector 37 Occ=2.000000D+00 E=-3.333125D-01
MO Center= 3.3D-02, 1.6D-01, -7.5D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.187878 9 O px 243 0.174824 9 O px
94 -0.155280 4 C px
Vector 38 Occ=2.000000D+00 E=-2.650407D-01
MO Center= 5.5D-02, 4.9D-01, 3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.190997 5 C px 297 -0.183100 11 C px
127 0.164313 5 C px 301 -0.156591 11 C px
Vector 39 Occ=2.000000D+00 E=-2.616015D-01
MO Center= -1.2D+00, 2.2D+00, 2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.319897 1 O pz 13 0.298476 1 O pz
5 0.221552 1 O pz 7 -0.197891 1 O px
11 -0.183398 1 O px 43 0.184010 2 C s
322 -0.166646 12 H s
Vector 40 Occ=2.000000D+00 E=-2.321989D-01
MO Center= 1.6D-01, -3.3D-01, -3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.195696 9 O px 243 0.191633 9 O px
210 -0.156454 8 C px
Vector 41 Occ=0.000000D+00 E=-6.653565D-02
MO Center= -5.4D-01, 1.2D+00, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.276091 2 C px 156 0.215379 6 C px
36 0.203764 2 C px 11 -0.202384 1 O px
102 -0.192405 4 C px 7 -0.187356 1 O px
73 0.177678 3 C px 42 0.163850 2 C pz
152 0.159613 6 C px 301 -0.156866 11 C px
Vector 42 Occ=0.000000D+00 E=-2.892421D-02
MO Center= 1.0D-01, 5.0D-01, -6.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.496865 5 C px 305 0.464595 11 C px
218 -0.344312 8 C px 102 -0.309154 4 C px
307 0.299086 11 C pz 127 0.285029 5 C px
220 -0.263067 8 C pz 214 -0.248501 8 C px
301 0.247030 11 C px 98 -0.238950 4 C px
Vector 43 Occ=0.000000D+00 E=-2.447451D-02
MO Center= 1.8D+00, 3.6D-01, -3.0D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.821836 10 C s 343 -1.727137 14 H s
43 1.450171 2 C s 133 -1.143137 5 C pz
353 -1.089113 15 H s 75 -1.043579 3 C pz
219 0.842513 8 C py 131 0.758931 5 C px
73 0.647968 3 C px 383 -0.590673 18 H s
Vector 44 Occ=0.000000D+00 E=-3.070831D-03
MO Center= 2.8D-01, -2.6D+00, -1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.520488 10 C s 43 2.238935 2 C s
393 -1.634147 19 H s 363 -1.407235 16 H s
383 -1.314987 18 H s 130 -1.252232 5 C s
343 1.239376 14 H s 373 -1.244544 17 H s
75 -1.120671 3 C pz 159 -1.108863 6 C s
Vector 45 Occ=0.000000D+00 E= 5.753844D-03
MO Center= -5.4D-01, 4.5D-01, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.356223 3 C s 343 -2.329126 14 H s
43 2.164995 2 C s 393 -2.124436 19 H s
323 -2.050861 12 H s 133 -1.975339 5 C pz
306 -1.536210 11 C py 75 -1.442561 3 C pz
162 1.385156 6 C pz 130 -1.346680 5 C s
Vector 46 Occ=0.000000D+00 E= 1.655317D-02
MO Center= 3.0D-01, 2.7D-01, -5.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.903789 5 C s 275 2.901698 10 C s
333 -2.393177 13 H s 43 -2.103358 2 C s
72 -1.931201 3 C s 393 1.925853 19 H s
343 -1.835200 14 H s 104 1.526938 4 C pz
103 1.477458 4 C py 363 -1.242495 16 H s
Vector 47 Occ=0.000000D+00 E= 2.205526D-02
MO Center= 3.0D-01, -8.4D-01, -7.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -2.356296 18 H s 373 2.275722 17 H s
73 -0.653075 3 C px 276 -0.649467 10 C px
75 -0.512051 3 C pz 44 0.471256 2 C px
278 -0.440980 10 C pz 305 0.432563 11 C px
131 0.384935 5 C px 307 0.328537 11 C pz
Vector 48 Occ=0.000000D+00 E= 2.691549D-02
MO Center= -3.0D-01, -1.7D+00, 7.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.728945 3 C s 130 -4.126996 5 C s
43 -3.588124 2 C s 323 2.929459 12 H s
101 -2.427368 4 C s 162 2.046344 6 C pz
104 -1.971167 4 C pz 275 -1.899481 10 C s
393 -1.716357 19 H s 159 1.692442 6 C s
Vector 49 Occ=0.000000D+00 E= 2.850571D-02
MO Center= 4.4D-02, -1.7D+00, -4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.042317 5 C s 363 -3.908481 16 H s
103 -2.718795 4 C py 333 2.655335 13 H s
275 -2.392548 10 C s 72 -2.369947 3 C s
277 -2.359989 10 C py 383 1.961330 18 H s
373 1.946500 17 H s 43 -1.760739 2 C s
Vector 50 Occ=0.000000D+00 E= 3.832962D-02
MO Center= 1.7D-01, -8.5D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 2.370119 17 H s 383 -2.354804 18 H s
73 0.827491 3 C px 75 0.763647 3 C pz
44 -0.678500 2 C px 102 -0.604226 4 C px
276 -0.602401 10 C px 46 -0.328358 2 C pz
305 -0.326953 11 C px 43 -0.290085 2 C s
Vector 51 Occ=0.000000D+00 E= 4.711127D-02
MO Center= -2.6D-01, 4.9D-01, 5.5D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.124931 3 C s 343 -4.076142 14 H s
333 3.461919 13 H s 393 -3.233782 19 H s
363 3.202092 16 H s 103 -2.572278 4 C py
130 -2.262520 5 C s 133 -2.179656 5 C pz
307 1.949707 11 C pz 373 -1.942729 17 H s
Vector 52 Occ=0.000000D+00 E= 5.767959D-02
MO Center= -4.5D-02, 6.4D-01, 2.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.665123 14 H s 333 -4.787664 13 H s
132 -4.701807 5 C py 393 -4.219688 19 H s
323 3.507647 12 H s 75 -3.281916 3 C pz
103 3.190174 4 C py 130 -3.141160 5 C s
101 3.116726 4 C s 43 2.859611 2 C s
Vector 53 Occ=0.000000D+00 E= 6.039297D-02
MO Center= -4.9D-01, 4.1D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.900010 3 C px 373 1.654856 17 H s
305 -1.416063 11 C px 383 -1.317231 18 H s
104 -1.077691 4 C pz 102 -1.051201 4 C px
72 1.038054 3 C s 276 -0.983412 10 C px
44 -0.960696 2 C px 130 -0.853361 5 C s
Vector 54 Occ=0.000000D+00 E= 6.734945D-02
MO Center= 8.1D-02, -4.5D-01, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.359465 3 C s 130 -9.935379 5 C s
43 -8.328081 2 C s 101 -7.175062 4 C s
159 5.401520 6 C s 74 4.137805 3 C py
104 -3.292384 4 C pz 217 -3.133137 8 C s
219 2.643002 8 C py 393 -2.582921 19 H s
Vector 55 Occ=0.000000D+00 E= 6.970598D-02
MO Center= 2.4D-01, 1.3D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.107572 3 C s 130 -2.181143 5 C s
276 -1.228107 10 C px 101 -1.211832 4 C s
131 1.213266 5 C px 43 -1.199010 2 C s
305 -1.117194 11 C px 373 0.911778 17 H s
104 -0.878149 4 C pz 159 0.736943 6 C s
Vector 56 Occ=0.000000D+00 E= 8.348101D-02
MO Center= 1.8D+00, 6.6D-01, -2.9D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.660842 2 C s 75 -13.770229 3 C pz
159 -13.147951 6 C s 133 -10.114832 5 C pz
101 9.510070 4 C s 73 7.933347 3 C px
130 -6.847906 5 C s 343 -5.919044 14 H s
131 5.744275 5 C px 217 5.319350 8 C s
Vector 57 Occ=0.000000D+00 E= 8.705573D-02
MO Center= -2.8D-01, 1.1D+00, 7.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.206802 2 C s 159 -6.055420 6 C s
101 5.142591 4 C s 72 -4.355702 3 C s
333 -4.005047 13 H s 306 3.491970 11 C py
74 -3.348502 3 C py 75 -3.048122 3 C pz
132 -3.018654 5 C py 219 -3.023366 8 C py
Vector 58 Occ=0.000000D+00 E= 9.538366D-02
MO Center= -4.9D-02, -1.3D+00, -3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 3.586299 17 H s 383 -3.569035 18 H s
276 -2.755447 10 C px 278 -1.337091 10 C pz
133 -1.203505 5 C pz 160 1.208712 6 C px
131 -1.076413 5 C px 44 0.946473 2 C px
75 -0.847214 3 C pz 382 -0.849285 18 H s
Vector 59 Occ=0.000000D+00 E= 1.051335D-01
MO Center= -1.0D-01, -2.5D-01, 4.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.758152 2 C s 130 -9.183431 5 C s
75 -8.826369 3 C pz 133 -7.849771 5 C pz
159 -7.652169 6 C s 393 -7.139235 19 H s
306 -5.691983 11 C py 343 -5.698265 14 H s
73 5.188812 3 C px 131 4.789249 5 C px
Vector 60 Occ=0.000000D+00 E= 1.072456D-01
MO Center= 5.7D-02, -8.9D-02, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.310920 2 C s 130 -4.245957 5 C s
133 -3.544382 5 C pz 75 -3.451687 3 C pz
73 3.390564 3 C px 159 -3.153340 6 C s
104 -2.989876 4 C pz 393 -2.931628 19 H s
275 -2.913148 10 C s 162 2.628966 6 C pz
Vector 61 Occ=0.000000D+00 E= 1.113525D-01
MO Center= 4.5D-01, -5.5D-01, -9.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.521996 2 C s 72 -10.901702 3 C s
159 -10.815077 6 C s 275 7.986672 10 C s
75 -6.612810 3 C pz 101 5.848165 4 C s
132 -4.743027 5 C py 393 -4.585071 19 H s
161 -4.434095 6 C py 343 4.256228 14 H s
Vector 62 Occ=0.000000D+00 E= 1.139308D-01
MO Center= -1.9D-01, -8.7D-01, 7.8D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.834636 10 C s 72 10.055663 3 C s
159 8.372872 6 C s 43 -7.355670 2 C s
219 6.416541 8 C py 132 4.792562 5 C py
46 4.426803 2 C pz 74 4.326140 3 C py
323 -4.018726 12 H s 101 -3.878847 4 C s
Vector 63 Occ=0.000000D+00 E= 1.164975D-01
MO Center= 2.5D-01, 2.4D-01, -4.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.132196 10 C s 219 8.651551 8 C py
307 -5.721761 11 C pz 220 5.209249 8 C pz
277 4.774805 10 C py 75 4.529221 3 C pz
101 -4.027561 4 C s 132 4.011821 5 C py
333 -3.690013 13 H s 393 3.529890 19 H s
Vector 64 Occ=0.000000D+00 E= 1.231711D-01
MO Center= -1.4D-01, -5.3D-01, -1.5D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.480527 3 C s 43 -22.844732 2 C s
159 15.671377 6 C s 130 -12.032979 5 C s
101 -10.466438 4 C s 219 -10.024040 8 C py
162 7.081315 6 C pz 161 5.649484 6 C py
46 5.439578 2 C pz 74 5.014457 3 C py
Vector 65 Occ=0.000000D+00 E= 1.292754D-01
MO Center= -4.3D-01, -1.4D+00, 4.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.150949 3 C s 130 -12.033887 5 C s
43 6.559515 2 C s 275 -5.937697 10 C s
323 -5.549822 12 H s 74 5.317408 3 C py
104 -4.955589 4 C pz 306 -4.629647 11 C py
75 -4.045307 3 C pz 363 3.890089 16 H s
Vector 66 Occ=0.000000D+00 E= 1.305574D-01
MO Center= -1.6D-01, 8.2D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.933145 3 C s 130 -2.958843 5 C s
104 -2.340958 4 C pz 131 2.165731 5 C px
383 2.075824 18 H s 373 -2.034010 17 H s
276 1.864243 10 C px 75 -1.391309 3 C pz
74 1.373065 3 C py 46 1.351024 2 C pz
Vector 67 Occ=0.000000D+00 E= 1.386648D-01
MO Center= -1.1D-01, -1.8D+00, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.160686 3 C s 363 -7.493945 16 H s
159 5.892172 6 C s 74 5.445141 3 C py
277 -5.114875 10 C py 43 -4.519896 2 C s
101 -3.394926 4 C s 383 3.160457 18 H s
373 3.140504 17 H s 306 -3.069377 11 C py
Vector 68 Occ=0.000000D+00 E= 1.422868D-01
MO Center= -1.7D-01, -1.2D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 3.260765 11 C px 218 -2.827486 8 C px
373 2.681215 17 H s 383 -2.672352 18 H s
307 2.525545 11 C pz 220 -2.269714 8 C pz
43 2.193303 2 C s 75 -2.185449 3 C pz
72 -2.092326 3 C s 73 -1.629481 3 C px
Vector 69 Occ=0.000000D+00 E= 1.458233D-01
MO Center= -6.1D-01, -2.9D-01, 9.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.093250 2 C s 159 -11.950440 6 C s
75 -9.871552 3 C pz 101 8.255241 4 C s
130 -8.061174 5 C s 104 -7.813114 4 C pz
46 -7.708281 2 C pz 132 -6.950867 5 C py
323 6.834599 12 H s 73 5.962024 3 C px
Vector 70 Occ=0.000000D+00 E= 1.496650D-01
MO Center= 7.7D-02, 1.3D+00, 7.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.338695 2 C s 103 8.972856 4 C py
72 -8.267518 3 C s 159 -8.200734 6 C s
333 -8.120646 13 H s 101 7.885238 4 C s
132 -6.680961 5 C py 75 -4.987219 3 C pz
323 -3.795568 12 H s 162 3.570773 6 C pz
Vector 71 Occ=0.000000D+00 E= 1.553437D-01
MO Center= 6.2D-01, 1.2D+00, -6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.946530 4 C py 343 8.855526 14 H s
130 -8.456597 5 C s 132 -8.187107 5 C py
333 -7.402459 13 H s 43 5.802431 2 C s
162 -5.079518 6 C pz 275 -5.104199 10 C s
102 4.653840 4 C px 104 -4.392472 4 C pz
Vector 72 Occ=0.000000D+00 E= 1.605827D-01
MO Center= 2.2D-01, 1.5D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 -4.077367 6 C px 133 3.924668 5 C pz
162 -3.875194 6 C pz 75 3.772170 3 C pz
373 3.622335 17 H s 72 3.373423 3 C s
220 3.266791 8 C pz 73 3.180106 3 C px
383 -3.102235 18 H s 102 -2.920344 4 C px
Vector 73 Occ=0.000000D+00 E= 1.621245D-01
MO Center= -7.7D-01, -7.9D-01, 1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.720765 3 C s 130 -14.922759 5 C s
393 -10.543387 19 H s 43 -9.392431 2 C s
101 -8.766404 4 C s 74 7.281371 3 C py
323 7.030322 12 H s 159 6.890126 6 C s
306 -6.907249 11 C py 104 -6.422411 4 C pz
Vector 74 Occ=0.000000D+00 E= 1.664957D-01
MO Center= 1.1D-01, -6.0D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.058368 3 C s 73 4.570454 3 C px
130 -3.538877 5 C s 104 -2.840791 4 C pz
75 2.761085 3 C pz 101 -2.485317 4 C s
305 -2.432899 11 C px 43 -2.266802 2 C s
159 2.010504 6 C s 382 1.481627 18 H s
Vector 75 Occ=0.000000D+00 E= 1.717197D-01
MO Center= 3.5D-01, -3.3D-01, -6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.474961 3 C s 130 -29.112167 5 C s
104 -16.329117 4 C pz 75 -10.370398 3 C pz
102 10.412819 4 C px 73 6.877620 3 C px
133 -6.888535 5 C pz 307 6.694605 11 C pz
132 -6.543973 5 C py 220 -5.703961 8 C pz
Vector 76 Occ=0.000000D+00 E= 1.789347D-01
MO Center= 7.6D-02, -9.7D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.531803 8 C px 160 -4.638062 6 C px
373 4.260028 17 H s 130 -3.996134 5 C s
383 -3.983714 18 H s 305 -3.699351 11 C px
43 3.659512 2 C s 104 -3.362844 4 C pz
131 3.279799 5 C px 276 -3.045204 10 C px
Vector 77 Occ=0.000000D+00 E= 1.841365D-01
MO Center= -3.5D-01, 6.0D-01, 6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.650178 2 C s 130 -18.581952 5 C s
104 -12.364122 4 C pz 159 -11.428648 6 C s
75 -11.209676 3 C pz 133 -10.082569 5 C pz
72 8.716247 3 C s 102 7.264528 4 C px
73 6.887377 3 C px 333 6.459424 13 H s
Vector 78 Occ=0.000000D+00 E= 1.929126D-01
MO Center= -1.2D-01, -1.3D-02, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.164086 3 C s 43 -23.712916 2 C s
130 -19.221446 5 C s 159 15.614582 6 C s
101 -15.277673 4 C s 74 10.342114 3 C py
46 7.877969 2 C pz 217 -6.678395 8 C s
44 -4.512258 2 C px 393 4.528796 19 H s
Vector 79 Occ=0.000000D+00 E= 1.954773D-01
MO Center= 4.2D-01, -3.4D-01, -7.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 5.650852 3 C px 131 4.966213 5 C px
160 -4.489941 6 C px 218 4.468092 8 C px
104 -4.401033 4 C pz 305 -4.015204 11 C px
130 -3.757125 5 C s 43 3.106863 2 C s
102 -2.835571 4 C px 72 2.407812 3 C s
Vector 80 Occ=0.000000D+00 E= 1.995998D-01
MO Center= 3.3D-02, 5.4D-01, 5.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.006435 3 C s 43 -21.743407 2 C s
159 15.182790 6 C s 101 -12.071004 4 C s
161 9.198294 6 C py 75 8.637651 3 C pz
130 -8.133539 5 C s 46 6.054132 2 C pz
217 -5.674866 8 C s 103 5.016104 4 C py
Vector 81 Occ=0.000000D+00 E= 2.055490D-01
MO Center= 5.9D-01, -9.8D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.750525 3 C s 130 -33.740299 5 C s
219 15.787156 8 C py 74 15.117938 3 C py
101 -13.944501 4 C s 133 -13.996328 5 C pz
104 -12.523932 4 C pz 162 11.137655 6 C pz
275 10.037987 10 C s 306 -9.186341 11 C py
Vector 82 Occ=0.000000D+00 E= 2.245751D-01
MO Center= -4.3D-02, -4.2D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.976662 2 C s 159 -14.829861 6 C s
72 -10.899107 3 C s 132 -9.961427 5 C py
104 -9.674589 4 C pz 219 -7.714759 8 C py
46 -6.693913 2 C pz 102 6.349815 4 C px
130 -6.341419 5 C s 101 5.595444 4 C s
Vector 83 Occ=0.000000D+00 E= 2.357565D-01
MO Center= 7.7D-02, 1.6D-03, -7.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.948665 3 C s 130 -17.075237 5 C s
275 -10.508691 10 C s 104 -8.422260 4 C pz
219 -7.798921 8 C py 75 -7.170889 3 C pz
102 5.284328 4 C px 73 5.124246 3 C px
213 4.738895 8 C s 304 4.211098 11 C s
Vector 84 Occ=0.000000D+00 E= 2.432950D-01
MO Center= 5.3D-01, 1.3D-01, -9.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.282485 2 C s 75 -19.764280 3 C pz
159 -19.303041 6 C s 130 -18.360410 5 C s
133 -13.280099 5 C pz 101 11.176695 4 C s
73 11.112357 3 C px 104 -10.370895 4 C pz
132 -9.118900 5 C py 275 -8.108845 10 C s
Vector 85 Occ=0.000000D+00 E= 2.466356D-01
MO Center= -1.9D-01, 3.2D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -57.277756 5 C s 72 53.777599 3 C s
104 -30.175403 4 C pz 102 19.752329 4 C px
75 -18.356869 3 C pz 132 -15.889694 5 C py
43 14.837897 2 C s 133 -12.434112 5 C pz
73 11.588044 3 C px 101 -11.097132 4 C s
Vector 86 Occ=0.000000D+00 E= 2.530126D-01
MO Center= 3.8D-01, -8.3D-02, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -8.288603 8 C py 73 7.727255 3 C px
130 -7.017282 5 C s 43 5.863120 2 C s
132 -5.878646 5 C py 159 -5.616971 6 C s
306 5.518744 11 C py 160 -5.190350 6 C px
131 4.623709 5 C px 72 4.266475 3 C s
Vector 87 Occ=0.000000D+00 E= 2.556709D-01
MO Center= 1.8D-01, 2.2D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 14.099881 8 C py 306 -9.858618 11 C py
101 -5.834930 4 C s 103 -5.735573 4 C py
220 5.299457 8 C pz 104 -5.152185 4 C pz
393 -4.741761 19 H s 74 4.642686 3 C py
132 4.471457 5 C py 162 -4.359167 6 C pz
Vector 88 Occ=0.000000D+00 E= 2.611355D-01
MO Center= 3.0D-02, 4.2D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.251086 3 C s 43 -21.142235 2 C s
130 -19.216022 5 C s 159 18.334278 6 C s
101 -18.032314 4 C s 275 15.406074 10 C s
74 13.193416 3 C py 219 10.463995 8 C py
162 9.476346 6 C pz 161 8.416325 6 C py
Vector 89 Occ=0.000000D+00 E= 2.679711D-01
MO Center= -3.4D-01, 6.5D-01, 7.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 79.278007 2 C s 159 -51.758223 6 C s
72 -49.583200 3 C s 75 -33.931863 3 C pz
101 33.845626 4 C s 132 -19.982512 5 C py
73 18.625332 3 C px 46 -12.813736 2 C pz
104 -12.549236 4 C pz 161 -12.545281 6 C py
Vector 90 Occ=0.000000D+00 E= 2.750860D-01
MO Center= 6.2D-01, 9.4D-03, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.114646 2 C s 159 -21.846214 6 C s
75 -19.755848 3 C pz 130 -15.656635 5 C s
133 -15.262925 5 C pz 73 11.373057 3 C px
101 10.490224 4 C s 104 -9.719314 4 C pz
131 8.682192 5 C px 343 -6.549933 14 H s
Vector 91 Occ=0.000000D+00 E= 2.837500D-01
MO Center= -6.8D-01, 1.8D+00, 1.6D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.258157 5 C s 72 8.216142 3 C s
75 -4.845398 3 C pz 104 -4.267002 4 C pz
305 -4.283261 11 C px 218 4.038516 8 C px
43 3.663338 2 C s 73 3.603792 3 C px
219 -3.378244 8 C py 160 -3.360341 6 C px
Vector 92 Occ=0.000000D+00 E= 2.892373D-01
MO Center= -6.1D-01, 2.5D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.915021 5 C s 43 -22.091708 2 C s
72 -21.258903 3 C s 75 19.909915 3 C pz
104 14.676313 4 C pz 132 12.986661 5 C py
159 12.713374 6 C s 73 -12.030302 3 C px
133 11.063484 5 C pz 219 10.701418 8 C py
Vector 93 Occ=0.000000D+00 E= 2.901465D-01
MO Center= 5.1D-02, 8.4D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.023289 3 C s 130 -21.475471 5 C s
275 -16.032303 10 C s 219 -15.902156 8 C py
104 -12.776259 4 C pz 75 -11.115568 3 C pz
220 -11.146649 8 C pz 133 -11.033605 5 C pz
307 9.903765 11 C pz 162 8.167714 6 C pz
Vector 94 Occ=0.000000D+00 E= 2.993732D-01
MO Center= 1.8D-02, -5.7D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.612679 5 C s 72 -24.090246 3 C s
75 20.966501 3 C pz 104 18.638867 4 C pz
43 -18.230474 2 C s 159 13.798230 6 C s
73 -12.614336 3 C px 275 -11.948865 10 C s
307 -11.729335 11 C pz 102 -11.300753 4 C px
Vector 95 Occ=0.000000D+00 E= 3.037809D-01
MO Center= 9.8D-02, 2.5D-02, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.971830 5 C s 43 -18.503836 2 C s
104 16.976231 4 C pz 132 16.758259 5 C py
75 11.329113 3 C pz 72 -11.264212 3 C s
102 -11.085703 4 C px 159 10.778678 6 C s
275 9.223904 10 C s 46 7.533092 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.149559D-01
MO Center= 3.3D-03, -1.9D+00, -6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.918198 3 C s 218 5.016068 8 C px
160 -4.564525 6 C px 130 -3.210870 5 C s
247 -2.879660 9 O px 43 -2.827265 2 C s
220 2.374936 8 C pz 101 -2.329838 4 C s
159 2.226616 6 C s 373 -2.164662 17 H s
Vector 97 Occ=0.000000D+00 E= 3.263102D-01
MO Center= 1.7D-01, 4.1D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.588213 2 C s 159 -22.544186 6 C s
72 -21.390539 3 C s 75 -14.816149 3 C pz
101 13.313439 4 C s 133 -10.562683 5 C pz
161 -9.281872 6 C py 188 9.085162 7 O s
103 -8.798692 4 C py 73 8.560985 3 C px
Vector 98 Occ=0.000000D+00 E= 3.306899D-01
MO Center= -2.7D-01, 2.0D-01, 5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 67.844057 3 C s 130 -47.553531 5 C s
104 -24.621240 4 C pz 101 -19.747475 4 C s
74 19.195053 3 C py 102 15.191613 4 C px
159 11.029376 6 C s 275 -10.591689 10 C s
161 9.284248 6 C py 43 -8.324898 2 C s
Vector 99 Occ=0.000000D+00 E= 3.407921D-01
MO Center= 1.2D-01, 4.8D-01, 3.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.635503 2 C s 103 6.370505 4 C py
133 -6.076268 5 C pz 246 -5.567414 9 O s
126 5.476520 5 C s 333 -4.717561 13 H s
130 -4.263788 5 C s 343 -4.145700 14 H s
307 -4.025400 11 C pz 217 3.887577 8 C s
Vector 100 Occ=0.000000D+00 E= 3.503201D-01
MO Center= 2.2D-01, -9.0D-01, -4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.392662 2 C s 219 -10.863999 8 C py
132 -10.390126 5 C py 159 -9.180503 6 C s
130 -8.797342 5 C s 306 7.997424 11 C py
104 -7.215016 4 C pz 103 6.660514 4 C py
74 -6.349166 3 C py 101 6.261992 4 C s
Vector 101 Occ=0.000000D+00 E= 3.600517D-01
MO Center= -3.7D-01, 5.3D-01, 8.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 51.803840 3 C s 43 -29.093694 2 C s
159 28.932726 6 C s 101 -22.326406 4 C s
74 20.097978 3 C py 130 -18.743807 5 C s
219 12.943722 8 C py 75 11.934478 3 C pz
217 -11.017201 8 C s 188 -10.235854 7 O s
Vector 102 Occ=0.000000D+00 E= 3.605559D-01
MO Center= -2.8D-01, -3.3D-01, 4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.712859 3 C s 306 -13.996904 11 C py
103 -12.194678 4 C py 74 11.609662 3 C py
393 -9.077094 19 H s 333 8.563072 13 H s
130 -7.339913 5 C s 132 7.274465 5 C py
343 -7.037831 14 H s 246 -6.901556 9 O s
Vector 103 Occ=0.000000D+00 E= 3.648343D-01
MO Center= -6.7D-02, 2.7D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -10.962368 5 C s 72 10.535036 3 C s
104 -8.126592 4 C pz 75 -7.693837 3 C pz
43 7.261033 2 C s 307 6.958846 11 C pz
246 -5.840062 9 O s 393 -5.072100 19 H s
220 -4.780880 8 C pz 73 4.719350 3 C px
Vector 104 Occ=0.000000D+00 E= 3.732153D-01
MO Center= 1.6D-01, 3.4D-02, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.576846 2 C s 159 -32.789097 6 C s
72 -26.721211 3 C s 75 -20.037180 3 C pz
101 18.221459 4 C s 162 -13.190676 6 C pz
104 -11.102286 4 C pz 73 11.033435 3 C px
130 -10.988259 5 C s 132 -10.136494 5 C py
Vector 105 Occ=0.000000D+00 E= 3.859848D-01
MO Center= -4.1D-01, 1.3D+00, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.419910 3 C s 43 -15.162758 2 C s
159 14.782727 6 C s 74 12.660030 3 C py
101 -12.062733 4 C s 130 -8.961888 5 C s
162 7.875127 6 C pz 75 7.813841 3 C pz
306 -6.341119 11 C py 219 6.280526 8 C py
Vector 106 Occ=0.000000D+00 E= 3.902175D-01
MO Center= -7.9D-02, -4.8D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.214890 3 C s 130 -24.165174 5 C s
74 10.676549 3 C py 104 -9.324398 4 C pz
103 8.180793 4 C py 101 -7.617598 4 C s
102 6.688239 4 C px 188 6.549071 7 O s
159 6.098776 6 C s 162 6.082786 6 C pz
Vector 107 Occ=0.000000D+00 E= 4.119272D-01
MO Center= 9.7D-02, -6.3D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 13.445654 8 C py 72 13.221439 3 C s
159 10.102149 6 C s 275 9.400700 10 C s
101 -9.158852 4 C s 306 -8.422013 11 C py
74 7.922667 3 C py 220 5.959043 8 C pz
43 -5.910462 2 C s 130 -5.714083 5 C s
Vector 108 Occ=0.000000D+00 E= 4.322300D-01
MO Center= 3.4D-01, -2.8D+00, -1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 2.323850 6 C px 218 -2.265175 8 C px
219 2.151154 8 C py 372 -1.950592 17 H s
276 1.796553 10 C px 382 1.662187 18 H s
43 1.484125 2 C s 306 -1.463666 11 C py
130 -1.442010 5 C s 373 -1.345127 17 H s
Vector 109 Occ=0.000000D+00 E= 4.379466D-01
MO Center= -1.9D-01, 8.3D-01, 5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -15.664506 3 C pz 43 15.350053 2 C s
130 -15.102133 5 C s 159 -13.455176 6 C s
104 -9.376983 4 C pz 300 -8.528276 11 C s
73 8.467341 3 C px 133 -7.049054 5 C pz
306 7.037982 11 C py 307 6.974054 11 C pz
Vector 110 Occ=0.000000D+00 E= 4.472487D-01
MO Center= 1.5D-01, 2.7D-01, -9.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.164215 2 C s 159 -22.866147 6 C s
75 -16.859860 3 C pz 72 -13.622634 3 C s
101 12.442129 4 C s 188 11.303528 7 O s
73 9.458281 3 C px 130 -8.555401 5 C s
133 -7.775215 5 C pz 97 -7.684866 4 C s
Vector 111 Occ=0.000000D+00 E= 4.634549D-01
MO Center= -6.9D-02, 1.3D+00, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.863400 3 C s 130 -20.117474 5 C s
101 -9.649673 4 C s 104 -6.778040 4 C pz
43 -6.324164 2 C s 219 6.142048 8 C py
74 5.867516 3 C py 275 5.818169 10 C s
300 -5.244346 11 C s 14 5.086464 1 O s
Vector 112 Occ=0.000000D+00 E= 4.755518D-01
MO Center= 1.7D-01, 7.7D-01, -5.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.612850 5 C s 43 -2.009797 2 C s
72 -1.557366 3 C s 73 -1.358482 3 C px
155 1.315293 6 C s 159 1.303996 6 C s
104 1.290655 4 C pz 133 1.090958 5 C pz
75 1.052778 3 C pz 132 0.919583 5 C py
Vector 113 Occ=0.000000D+00 E= 4.860355D-01
MO Center= 3.0D-02, 2.3D-01, -9.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.337244 2 C s 159 -14.644203 6 C s
72 -12.839424 3 C s 75 -9.135540 3 C pz
219 7.818167 8 C py 39 7.098784 2 C s
130 -5.861433 5 C s 101 5.719126 4 C s
73 5.185518 3 C px 188 5.121806 7 O s
Vector 114 Occ=0.000000D+00 E= 4.887376D-01
MO Center= -1.1D-01, -3.2D-01, 7.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.867624 2 C s 159 -11.470529 6 C s
75 -8.567962 3 C pz 101 8.341702 4 C s
72 -5.878354 3 C s 73 4.707664 3 C px
130 -4.560922 5 C s 132 -4.553875 5 C py
219 -4.171338 8 C py 323 -3.554037 12 H s
Vector 115 Occ=0.000000D+00 E= 5.023698D-01
MO Center= -1.1D-02, -7.5D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.391702 2 C s 159 -7.232106 6 C s
72 -5.475778 3 C s 75 -5.205940 3 C pz
101 4.989164 4 C s 73 3.595335 3 C px
213 3.027556 8 C s 300 -2.736907 11 C s
133 -2.382591 5 C pz 130 -2.349609 5 C s
center of mass
--------------
x = -0.01976141 y = 0.08457270 z = 0.06133810
moments of inertia (a.u.)
------------------
3031.290253327440 319.412023205741 640.995302336248
319.412023205741 1636.435372202713 -936.248049514376
640.995302336248 -936.248049514376 2088.478455094472
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.728722 0.272342 0.272342 0.184037
1 0 1 0 -0.944469 -1.256577 -1.256577 1.568685
1 0 0 1 -1.504087 -0.949944 -0.949944 0.395801
2 2 0 0 -47.326159 -119.558705 -119.558705 191.791251
2 1 1 0 3.996610 83.390154 83.390154 -162.783698
2 1 0 1 -2.160329 172.722024 172.722024 -347.604376
2 0 2 0 -51.497214 -503.466231 -503.466231 955.435247
2 0 1 1 -6.781191 -250.429799 -250.429799 494.078407
2 0 0 2 -46.737933 -373.371149 -373.371149 700.004365
Line search:
step= 1.00 grad=-7.1D-06 hess= 1.4D-06 energy= -535.490358 mode=downhill
new step= 2.63 predicted energy= -535.490362
--------
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 -1.19095422 2.74943959 2.59931255
2 C 6.0000 -1.16281257 1.57432225 2.30491011
3 C 6.0000 -0.51644768 1.01949792 1.10312131
4 C 6.0000 0.13582173 1.84729273 0.18652912
5 C 6.0000 0.72859680 1.28006794 -0.92266972
6 C 6.0000 0.69174193 -0.09999414 -1.15220000
7 O 8.0000 1.29962489 -0.63582162 -2.25705005
8 C 6.0000 0.03294481 -0.94423658 -0.23965618
9 O 8.0000 -0.09980086 -2.29817417 -0.30257733
10 C 6.0000 0.36128415 -3.07837220 -1.41082945
11 C 6.0000 -0.55737967 -0.35388561 0.87682417
12 H 1.0000 -1.64610358 0.82126687 2.95812242
13 H 1.0000 0.16704512 2.91279073 0.36063796
14 H 1.0000 1.24374695 1.90320880 -1.64488207
15 H 1.0000 1.68875634 0.07347309 -2.77750068
16 H 1.0000 0.06412030 -4.09604586 -1.17505671
17 H 1.0000 1.44279473 -3.02377748 -1.51405895
18 H 1.0000 -0.10810912 -2.76362784 -2.34093605
19 H 1.0000 -1.06036656 -1.00798478 1.57720045
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 580.9007444912
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.2746522977 1.5325824192 0.4482123019
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.68133E-07
Largest S eigenvalue : 7.28827E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
5.68D-07 1.24D-06 3.53D-06 5.24D-06 7.29D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 385.7
Time prior to 1st pass: 385.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4903187239 -1.12D+03 7.06D-05 2.33D-04 390.6
d= 0,ls=0.0,diis 2 -535.4903605528 -4.18D-05 6.67D-06 2.82D-06 395.6
d= 0,ls=0.0,diis 3 -535.4903607637 -2.11D-07 3.13D-06 2.80D-06 400.5
Total DFT energy = -535.490360763654
One electron energy = -1880.150526598439
Coulomb energy = 835.996382725687
Exchange-Corr. energy = -72.236961382134
Nuclear repulsion energy = 580.900744491233
Numeric. integr. density = 79.999981067230
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019186D+01
MO Center= 8.1D-02, 1.8D+00, 2.6D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.539751 4 C s 89 0.432298 4 C s
59 -0.165554 3 C s
Vector 12 Occ=2.000000D+00 E=-1.096317D+00
MO Center= 1.0D+00, -7.1D-01, -1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.458206 7 O s 184 0.313273 7 O s
238 0.201573 9 O s 176 -0.155567 7 O s
Vector 13 Occ=2.000000D+00 E=-1.072480D+00
MO Center= 2.1D-01, -1.8D+00, -7.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.462775 9 O s 242 0.322156 9 O s
180 -0.218993 7 O s 184 -0.177510 7 O s
213 0.161682 8 C s 234 -0.156364 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046302D+00
MO Center= -1.2D+00, 2.4D+00, 2.5D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483183 1 O s 10 0.316044 1 O s
35 0.214283 2 C s 2 -0.164889 1 O s
Vector 15 Occ=2.000000D+00 E=-8.774075D-01
MO Center= 3.6D-02, 4.3D-01, 5.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221645 3 C s 296 0.217450 11 C s
93 0.207843 4 C s 122 0.197574 5 C s
209 0.174977 8 C s 151 0.172820 6 C s
Vector 16 Occ=2.000000D+00 E=-7.814386D-01
MO Center= 1.0D-01, -4.3D-01, -2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.267647 8 C s 93 -0.236116 4 C s
267 -0.202309 10 C s 122 -0.177428 5 C s
296 0.152105 11 C s
Vector 17 Occ=2.000000D+00 E=-7.774912D-01
MO Center= 7.9D-03, 5.7D-01, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.261261 3 C s 151 -0.244335 6 C s
122 -0.230471 5 C s 296 0.193495 11 C s
Vector 18 Occ=2.000000D+00 E=-7.126164D-01
MO Center= 3.2D-01, -1.5D+00, -9.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.329095 10 C s 93 -0.173555 4 C s
151 0.158369 6 C s
Vector 19 Occ=2.000000D+00 E=-6.656858D-01
MO Center= -1.4D-03, -7.8D-02, -3.3D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.220115 11 C s 35 0.202937 2 C s
151 0.173926 6 C s
Vector 20 Occ=2.000000D+00 E=-6.441094D-01
MO Center= 6.4D-02, 7.5D-01, 7.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229636 4 C s 35 -0.187472 2 C s
122 -0.187041 5 C s
Vector 21 Occ=2.000000D+00 E=-5.806131D-01
MO Center= -1.5D-01, -3.2D-01, 1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.219353 2 C s 209 0.164450 8 C s
Vector 22 Occ=2.000000D+00 E=-5.739269D-01
MO Center= 5.8D-01, -7.4D-02, -9.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.204199 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.338445D-01
MO Center= -9.7D-02, 9.9D-02, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.123763 9 O py 38 0.120441 2 C pz
321 0.112277 12 H s 96 -0.111408 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.090276D-01
MO Center= -6.8D-02, -5.2D-01, -9.1D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.160766 9 O py
Vector 25 Occ=2.000000D+00 E=-4.914143D-01
MO Center= -8.0D-02, 6.6D-01, 2.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.175614 3 C s 130 -0.154003 5 C s
Vector 26 Occ=2.000000D+00 E=-4.820824D-01
MO Center= 3.1D-01, -2.1D+00, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.187584 9 O px 268 0.182048 10 C px
243 0.160652 9 O px
Vector 27 Occ=2.000000D+00 E=-4.586969D-01
MO Center= -5.2D-02, 7.1D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.137226 6 C s 182 0.132877 7 O py
184 -0.125970 7 O s 299 0.125925 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.488367D-01
MO Center= -1.2D-01, 5.4D-01, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.132194 7 O py 391 -0.122268 19 H s
Vector 29 Occ=2.000000D+00 E=-4.442340D-01
MO Center= -1.7D-01, -5.8D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 -0.183755 10 C py 8 0.174473 1 O py
10 0.156144 1 O s
Vector 30 Occ=2.000000D+00 E=-4.331393D-01
MO Center= 6.4D-01, -6.8D-01, -1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.206559 7 O px 185 0.180549 7 O px
152 0.153799 6 C px
Vector 31 Occ=2.000000D+00 E=-4.214603D-01
MO Center= -1.5D-01, 1.4D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.229656 3 C s 8 -0.194004 1 O py
182 0.169852 7 O py 37 0.150550 2 C py
Vector 32 Occ=2.000000D+00 E=-4.059367D-01
MO Center= -6.4D-01, 1.5D+00, 1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.217594 1 O px 36 0.186806 2 C px
11 0.180517 1 O px
Vector 33 Occ=2.000000D+00 E=-3.945179D-01
MO Center= 2.5D-01, 2.8D-01, -3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.189229 7 O py 186 0.155685 7 O py
96 -0.153018 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.840208D-01
MO Center= -3.9D-02, 6.3D-01, 2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.195406 4 C py 66 -0.172688 3 C py
298 0.164169 11 C py
Vector 35 Occ=2.000000D+00 E=-3.723150D-01
MO Center= 1.2D-01, -8.6D-01, -4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.168406 7 O px 239 -0.155087 9 O px
185 0.154045 7 O px
Vector 36 Occ=2.000000D+00 E=-3.431049D-01
MO Center= 1.6D-01, -1.9D+00, -7.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.218166 9 O pz 245 0.201547 9 O pz
242 0.165194 9 O s 237 0.150713 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.332555D-01
MO Center= 3.5D-02, 1.5D-01, -1.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.190521 9 O px 243 0.177310 9 O px
94 -0.154956 4 C px
Vector 38 Occ=2.000000D+00 E=-2.649503D-01
MO Center= 5.6D-02, 4.9D-01, 3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.191113 5 C px 297 -0.183003 11 C px
127 0.164566 5 C px 301 -0.156622 11 C px
Vector 39 Occ=2.000000D+00 E=-2.616514D-01
MO Center= -1.2D+00, 2.2D+00, 2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.320048 1 O pz 13 0.298636 1 O pz
5 0.221659 1 O pz 7 -0.197606 1 O px
43 0.184099 2 C s 11 -0.183158 1 O px
322 -0.166485 12 H s
Vector 40 Occ=2.000000D+00 E=-2.322764D-01
MO Center= 1.6D-01, -3.3D-01, -3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.196289 9 O px 243 0.192247 9 O px
210 -0.156532 8 C px
Vector 41 Occ=0.000000D+00 E=-6.655668D-02
MO Center= -5.4D-01, 1.2D+00, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.276181 2 C px 156 0.215325 6 C px
36 0.203791 2 C px 11 -0.202336 1 O px
102 -0.191816 4 C px 7 -0.187317 1 O px
73 0.178451 3 C px 42 0.163958 2 C pz
152 0.159569 6 C px 301 -0.156747 11 C px
Vector 42 Occ=0.000000D+00 E=-2.902329D-02
MO Center= 1.0D-01, 5.0D-01, -6.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.488836 5 C px 305 0.465387 11 C px
218 -0.345026 8 C px 102 -0.314299 4 C px
307 0.296930 11 C pz 127 0.284581 5 C px
220 -0.263575 8 C pz 133 0.250395 5 C pz
214 -0.249183 8 C px 301 0.246763 11 C px
Vector 43 Occ=0.000000D+00 E=-2.450877D-02
MO Center= 1.8D+00, 3.6D-01, -3.0D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.816227 10 C s 343 -1.725805 14 H s
43 1.447061 2 C s 133 -1.140294 5 C pz
353 -1.088720 15 H s 75 -1.044274 3 C pz
219 0.837210 8 C py 131 0.762387 5 C px
73 0.645343 3 C px 383 -0.591424 18 H s
Vector 44 Occ=0.000000D+00 E=-3.061921D-03
MO Center= 2.8D-01, -2.6D+00, -1.3D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.515889 10 C s 43 2.236617 2 C s
393 -1.632477 19 H s 363 -1.409125 16 H s
383 -1.322120 18 H s 130 -1.247198 5 C s
343 1.238975 14 H s 373 -1.237402 17 H s
75 -1.119725 3 C pz 159 -1.110628 6 C s
Vector 45 Occ=0.000000D+00 E= 5.766708D-03
MO Center= -5.4D-01, 4.4D-01, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.372889 3 C s 343 -2.330914 14 H s
43 2.169347 2 C s 393 -2.128500 19 H s
323 -2.051134 12 H s 133 -1.978814 5 C pz
306 -1.537552 11 C py 75 -1.450373 3 C pz
162 1.386327 6 C pz 130 -1.354618 5 C s
Vector 46 Occ=0.000000D+00 E= 1.656296D-02
MO Center= 3.0D-01, 2.7D-01, -5.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.897420 5 C s 275 2.886545 10 C s
333 -2.390909 13 H s 43 -2.099376 2 C s
72 -1.928839 3 C s 393 1.926337 19 H s
343 -1.843855 14 H s 104 1.523845 4 C pz
103 1.474796 4 C py 363 -1.240733 16 H s
Vector 47 Occ=0.000000D+00 E= 2.205417D-02
MO Center= 2.8D-01, -8.4D-01, -7.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -2.370523 18 H s 373 2.253020 17 H s
276 -0.635787 10 C px 73 -0.632142 3 C px
75 -0.538677 3 C pz 44 0.468807 2 C px
278 -0.456950 10 C pz 305 0.415477 11 C px
131 0.398483 5 C px 130 -0.388816 5 C s
Vector 48 Occ=0.000000D+00 E= 2.686688D-02
MO Center= -3.0D-01, -1.7D+00, 7.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.741718 3 C s 130 -4.130533 5 C s
43 -3.577938 2 C s 323 2.933704 12 H s
101 -2.432966 4 C s 162 2.043322 6 C pz
104 -1.969583 4 C pz 275 -1.888073 10 C s
159 1.709421 6 C s 393 -1.711370 19 H s
Vector 49 Occ=0.000000D+00 E= 2.850967D-02
MO Center= 6.4D-02, -1.7D+00, -4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.020714 5 C s 363 -3.910017 16 H s
103 -2.717117 4 C py 333 2.655539 13 H s
275 -2.409745 10 C s 72 -2.361211 3 C s
277 -2.372109 10 C py 373 1.965843 17 H s
383 1.951240 18 H s 43 -1.754297 2 C s
Vector 50 Occ=0.000000D+00 E= 3.832097D-02
MO Center= 1.6D-01, -8.5D-01, -5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -2.372321 18 H s 373 2.352854 17 H s
73 0.806615 3 C px 75 0.788458 3 C pz
44 -0.679769 2 C px 102 -0.604788 4 C px
276 -0.596558 10 C px 43 -0.359683 2 C s
305 -0.330018 11 C px 46 -0.316916 2 C pz
Vector 51 Occ=0.000000D+00 E= 4.710580D-02
MO Center= -2.5D-01, 4.9D-01, 5.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.177469 3 C s 343 -4.071152 14 H s
333 3.452395 13 H s 393 -3.245298 19 H s
363 3.201106 16 H s 103 -2.563670 4 C py
130 -2.301261 5 C s 133 -2.187186 5 C pz
373 -1.981639 17 H s 307 1.949456 11 C pz
Vector 52 Occ=0.000000D+00 E= 5.767128D-02
MO Center= -4.4D-02, 6.4D-01, 2.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.658940 14 H s 333 -4.782139 13 H s
132 -4.686861 5 C py 393 -4.213089 19 H s
323 3.505014 12 H s 75 -3.284700 3 C pz
103 3.181600 4 C py 101 3.104543 4 C s
130 -3.114852 5 C s 43 2.852019 2 C s
Vector 53 Occ=0.000000D+00 E= 6.037171D-02
MO Center= -4.8D-01, 4.1D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.958976 3 C px 373 1.686130 17 H s
305 -1.455472 11 C px 383 -1.280146 18 H s
72 1.201349 3 C s 104 -1.157487 4 C pz
130 -1.029660 5 C s 102 -0.993330 4 C px
276 -0.997809 10 C px 44 -0.942695 2 C px
Vector 54 Occ=0.000000D+00 E= 6.734455D-02
MO Center= 7.0D-02, -4.5D-01, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.415043 3 C s 130 -9.947002 5 C s
43 -8.347152 2 C s 101 -7.209212 4 C s
159 5.462131 6 C s 74 4.118973 3 C py
104 -3.268558 4 C pz 217 -3.181087 8 C s
219 2.626130 8 C py 393 -2.574492 19 H s
Vector 55 Occ=0.000000D+00 E= 6.971218D-02
MO Center= 2.3D-01, 1.3D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.046118 3 C s 130 -2.184997 5 C s
131 1.238194 5 C px 276 -1.243506 10 C px
305 -1.127744 11 C px 101 -1.115017 4 C s
43 -1.051352 2 C s 373 0.928834 17 H s
104 -0.886373 4 C pz 73 0.732319 3 C px
Vector 56 Occ=0.000000D+00 E= 8.346918D-02
MO Center= 1.8D+00, 6.5D-01, -2.9D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.637318 2 C s 75 -13.760801 3 C pz
159 -13.170417 6 C s 133 -10.114995 5 C pz
101 9.483120 4 C s 73 7.937378 3 C px
130 -6.855785 5 C s 343 -5.907042 14 H s
131 5.742716 5 C px 217 5.302232 8 C s
Vector 57 Occ=0.000000D+00 E= 8.706224D-02
MO Center= -2.8D-01, 1.1D+00, 7.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.146013 2 C s 159 -6.030297 6 C s
101 5.112344 4 C s 72 -4.310374 3 C s
333 -4.009086 13 H s 306 3.491157 11 C py
74 -3.323753 3 C py 75 -3.018362 3 C pz
132 -3.020001 5 C py 219 -3.030759 8 C py
Vector 58 Occ=0.000000D+00 E= 9.536455D-02
MO Center= -5.5D-02, -1.3D+00, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 3.585999 17 H s 383 -3.555843 18 H s
276 -2.773966 10 C px 278 -1.292374 10 C pz
133 -1.230199 5 C pz 160 1.218048 6 C px
131 -1.060849 5 C px 44 0.947852 2 C px
219 0.907790 8 C py 75 -0.899792 3 C pz
Vector 59 Occ=0.000000D+00 E= 1.050993D-01
MO Center= -9.7D-02, -2.5D-01, 4.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.795797 2 C s 130 -9.118324 5 C s
75 -8.823635 3 C pz 133 -7.831467 5 C pz
159 -7.690387 6 C s 393 -7.093642 19 H s
306 -5.679405 11 C py 343 -5.678991 14 H s
73 5.160400 3 C px 131 4.781445 5 C px
Vector 60 Occ=0.000000D+00 E= 1.072236D-01
MO Center= 5.3D-02, -1.1D-01, -2.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.478790 2 C s 130 -4.332742 5 C s
75 -3.608934 3 C pz 133 -3.618111 5 C pz
73 3.465539 3 C px 159 -3.302888 6 C s
275 -3.259792 10 C s 104 -3.059295 4 C pz
393 -3.038030 19 H s 162 2.680755 6 C pz
Vector 61 Occ=0.000000D+00 E= 1.113758D-01
MO Center= 4.6D-01, -5.3D-01, -9.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.546508 2 C s 72 -10.980917 3 C s
159 -10.894801 6 C s 275 7.904081 10 C s
75 -6.588870 3 C pz 101 5.857259 4 C s
132 -4.780799 5 C py 393 -4.540722 19 H s
161 -4.437826 6 C py 343 4.285912 14 H s
Vector 62 Occ=0.000000D+00 E= 1.139644D-01
MO Center= -2.2D-01, -9.0D-01, 1.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.693812 10 C s 72 9.913651 3 C s
159 8.209590 6 C s 43 -7.111587 2 C s
219 6.286207 8 C py 132 4.696121 5 C py
46 4.380184 2 C pz 74 4.235288 3 C py
323 -4.021858 12 H s 101 -3.733388 4 C s
Vector 63 Occ=0.000000D+00 E= 1.165554D-01
MO Center= 2.6D-01, 2.6D-01, -4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.194046 10 C s 219 8.671353 8 C py
307 -5.674574 11 C pz 220 5.216625 8 C pz
277 4.801113 10 C py 75 4.565804 3 C pz
101 -4.114937 4 C s 132 4.081749 5 C py
333 -3.705674 13 H s 393 3.478461 19 H s
Vector 64 Occ=0.000000D+00 E= 1.231547D-01
MO Center= -1.5D-01, -5.3D-01, -1.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.590234 3 C s 43 -22.749703 2 C s
159 15.746220 6 C s 130 -12.112730 5 C s
101 -10.476031 4 C s 219 -10.009164 8 C py
162 7.094428 6 C pz 161 5.673095 6 C py
46 5.430429 2 C pz 74 4.988910 3 C py
Vector 65 Occ=0.000000D+00 E= 1.292562D-01
MO Center= -4.2D-01, -1.4D+00, 4.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.825638 3 C s 130 -11.851932 5 C s
43 6.686572 2 C s 275 -5.931306 10 C s
323 -5.495329 12 H s 74 5.181383 3 C py
104 -4.850126 4 C pz 306 -4.609290 11 C py
75 -4.055703 3 C pz 363 3.869494 16 H s
Vector 66 Occ=0.000000D+00 E= 1.305575D-01
MO Center= -1.6D-01, 8.0D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.434001 3 C s 130 -3.288021 5 C s
104 -2.453919 4 C pz 131 2.198500 5 C px
373 -2.031778 17 H s 383 2.011709 18 H s
276 1.892977 10 C px 74 1.542639 3 C py
46 1.462456 2 C pz 75 -1.416859 3 C pz
Vector 67 Occ=0.000000D+00 E= 1.386490D-01
MO Center= -9.9D-02, -1.8D+00, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.115515 3 C s 363 -7.496949 16 H s
159 5.859169 6 C s 74 5.411305 3 C py
277 -5.153797 10 C py 43 -4.432369 2 C s
101 -3.339040 4 C s 383 3.194165 18 H s
373 3.123750 17 H s 306 -3.080781 11 C py
Vector 68 Occ=0.000000D+00 E= 1.422527D-01
MO Center= -1.8D-01, -1.2D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 3.155134 11 C px 218 -2.751349 8 C px
43 2.701461 2 C s 383 -2.698283 18 H s
307 2.668788 11 C pz 373 2.652397 17 H s
72 -2.591497 3 C s 75 -2.431739 3 C pz
220 -2.387870 8 C pz 159 -1.967999 6 C s
Vector 69 Occ=0.000000D+00 E= 1.457840D-01
MO Center= -6.0D-01, -2.8D-01, 9.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.004588 2 C s 159 -11.916294 6 C s
75 -9.782946 3 C pz 101 8.192620 4 C s
130 -8.066488 5 C s 104 -7.824429 4 C pz
46 -7.665932 2 C pz 132 -6.952932 5 C py
323 6.795536 12 H s 73 6.050489 3 C px
Vector 70 Occ=0.000000D+00 E= 1.496746D-01
MO Center= 6.8D-02, 1.3D+00, 8.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.166004 2 C s 103 8.924962 4 C py
72 -8.357581 3 C s 159 -8.129985 6 C s
333 -8.063738 13 H s 101 7.833871 4 C s
132 -6.611583 5 C py 75 -4.860491 3 C pz
323 -3.843869 12 H s 162 3.559252 6 C pz
Vector 71 Occ=0.000000D+00 E= 1.552917D-01
MO Center= 6.2D-01, 1.2D+00, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.897465 4 C py 343 8.789873 14 H s
130 -8.500805 5 C s 132 -8.148649 5 C py
333 -7.395640 13 H s 43 5.958823 2 C s
275 -5.160256 10 C s 162 -4.937149 6 C pz
102 4.771346 4 C px 104 -4.376831 4 C pz
Vector 72 Occ=0.000000D+00 E= 1.605908D-01
MO Center= 2.0D-01, 1.7D-01, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.378176 3 C s 133 4.219900 5 C pz
162 -3.986561 6 C pz 75 3.877958 3 C pz
160 -3.866396 6 C px 220 3.635049 8 C pz
373 3.607546 17 H s 43 -3.406218 2 C s
383 -3.048508 18 H s 73 3.009959 3 C px
Vector 73 Occ=0.000000D+00 E= 1.621178D-01
MO Center= -7.6D-01, -8.0D-01, 1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.568593 3 C s 130 -14.879164 5 C s
393 -10.539372 19 H s 43 -9.091277 2 C s
101 -8.633636 4 C s 74 7.216486 3 C py
323 7.018202 12 H s 306 -6.952376 11 C py
159 6.741716 6 C s 104 -6.311395 4 C pz
Vector 74 Occ=0.000000D+00 E= 1.663859D-01
MO Center= 1.2D-01, -6.0D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.421943 3 C s 73 4.533639 3 C px
130 -3.650997 5 C s 75 2.872771 3 C pz
104 -2.869915 4 C pz 101 -2.672058 4 C s
43 -2.467971 2 C s 305 -2.387877 11 C px
159 2.203926 6 C s 74 1.475343 3 C py
Vector 75 Occ=0.000000D+00 E= 1.717327D-01
MO Center= 3.5D-01, -3.4D-01, -6.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.301158 3 C s 130 -28.855749 5 C s
104 -16.143653 4 C pz 102 10.279204 4 C px
75 -10.223887 3 C pz 73 6.883838 3 C px
133 -6.782151 5 C pz 307 6.666359 11 C pz
132 -6.486928 5 C py 220 -5.737788 8 C pz
Vector 76 Occ=0.000000D+00 E= 1.789713D-01
MO Center= 9.4D-02, -9.7D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.621299 8 C px 130 -5.100436 5 C s
160 -4.696350 6 C px 43 4.521271 2 C s
373 4.300108 17 H s 104 -4.084008 4 C pz
383 -3.951347 18 H s 305 -3.801245 11 C px
75 -3.542542 3 C pz 131 3.466969 5 C px
Vector 77 Occ=0.000000D+00 E= 1.841157D-01
MO Center= -3.5D-01, 6.0D-01, 6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.562631 2 C s 130 -18.733728 5 C s
104 -12.382017 4 C pz 159 -11.359332 6 C s
75 -11.261928 3 C pz 133 -10.127773 5 C pz
72 9.022831 3 C s 102 7.371158 4 C px
73 6.858841 3 C px 333 6.450208 13 H s
Vector 78 Occ=0.000000D+00 E= 1.928525D-01
MO Center= -1.2D-01, -2.2D-03, 9.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.518612 3 C s 43 -23.828402 2 C s
130 -18.601565 5 C s 159 15.745538 6 C s
101 -15.148060 4 C s 74 10.091972 3 C py
46 7.871313 2 C pz 217 -6.722946 8 C s
162 4.523021 6 C pz 393 4.490447 19 H s
Vector 79 Occ=0.000000D+00 E= 1.954701D-01
MO Center= 4.2D-01, -3.4D-01, -7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.958331 3 C s 73 5.918020 3 C px
130 -5.923875 5 C s 131 5.139941 5 C px
104 -5.094127 4 C pz 160 -4.685833 6 C px
218 4.649958 8 C px 305 -4.108314 11 C px
102 -2.375888 4 C px 43 1.955409 2 C s
Vector 80 Occ=0.000000D+00 E= 1.995792D-01
MO Center= 2.9D-02, 5.4D-01, 6.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.342212 3 C s 43 -21.823128 2 C s
159 15.349607 6 C s 101 -12.167629 4 C s
161 9.204468 6 C py 75 8.604465 3 C pz
130 -8.327187 5 C s 46 6.074965 2 C pz
217 -5.745134 8 C s 103 5.023490 4 C py
Vector 81 Occ=0.000000D+00 E= 2.054642D-01
MO Center= 5.9D-01, -9.7D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.022733 3 C s 130 -33.738987 5 C s
219 15.685130 8 C py 74 15.056000 3 C py
101 -14.038495 4 C s 133 -13.970282 5 C pz
104 -12.421159 4 C pz 162 11.163244 6 C pz
275 9.948850 10 C s 306 -9.219274 11 C py
Vector 82 Occ=0.000000D+00 E= 2.246383D-01
MO Center= -4.4D-02, -4.2D-01, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.789652 2 C s 159 -14.733180 6 C s
72 -10.951683 3 C s 132 -9.882049 5 C py
104 -9.584614 4 C pz 219 -7.690921 8 C py
46 -6.655009 2 C pz 102 6.302237 4 C px
130 -6.153158 5 C s 101 5.537652 4 C s
Vector 83 Occ=0.000000D+00 E= 2.356496D-01
MO Center= 8.4D-02, -1.3D-02, -8.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.300138 3 C s 130 -16.400359 5 C s
275 -10.644381 10 C s 104 -8.053353 4 C pz
219 -7.870588 8 C py 75 -6.970374 3 C pz
102 5.039447 4 C px 73 4.997753 3 C px
213 4.724619 8 C s 304 4.148988 11 C s
Vector 84 Occ=0.000000D+00 E= 2.432309D-01
MO Center= 5.3D-01, 1.3D-01, -9.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.293493 2 C s 75 -19.811006 3 C pz
159 -19.305544 6 C s 130 -18.449219 5 C s
133 -13.294204 5 C pz 73 11.119839 3 C px
101 11.130170 4 C s 104 -10.399473 4 C pz
132 -9.168534 5 C py 275 -8.069216 10 C s
Vector 85 Occ=0.000000D+00 E= 2.465581D-01
MO Center= -1.8D-01, 3.2D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -57.259810 5 C s 72 53.957229 3 C s
104 -30.063699 4 C pz 102 19.769246 4 C px
75 -18.414347 3 C pz 132 -15.849618 5 C py
43 14.864504 2 C s 133 -12.453538 5 C pz
73 11.512965 3 C px 101 -11.143756 4 C s
Vector 86 Occ=0.000000D+00 E= 2.530307D-01
MO Center= 3.8D-01, -8.2D-02, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -8.392402 8 C py 73 7.642400 3 C px
130 -7.116079 5 C s 132 -5.803256 5 C py
306 5.529710 11 C py 43 5.327592 2 C s
159 -5.237157 6 C s 160 -5.200120 6 C px
72 4.836564 3 C s 131 4.603820 5 C px
Vector 87 Occ=0.000000D+00 E= 2.555039D-01
MO Center= 1.8D-01, 2.3D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 13.999525 8 C py 306 -9.827368 11 C py
101 -6.021725 4 C s 103 -5.687137 4 C py
104 -5.416803 4 C pz 220 5.229376 8 C pz
74 4.747099 3 C py 393 -4.739908 19 H s
132 4.406648 5 C py 162 -4.313298 6 C pz
Vector 88 Occ=0.000000D+00 E= 2.612172D-01
MO Center= 3.2D-02, 4.3D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.241550 3 C s 43 -21.536595 2 C s
130 -18.855182 5 C s 159 18.693247 6 C s
101 -18.119563 4 C s 275 15.276604 10 C s
74 13.098965 3 C py 219 10.357271 8 C py
162 9.486361 6 C pz 161 8.481396 6 C py
Vector 89 Occ=0.000000D+00 E= 2.679085D-01
MO Center= -3.5D-01, 6.4D-01, 7.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 78.836377 2 C s 159 -51.645303 6 C s
72 -49.596943 3 C s 75 -33.578296 3 C pz
101 33.632964 4 C s 132 -19.890275 5 C py
73 18.521638 3 C px 46 -12.750593 2 C pz
104 -12.489864 4 C pz 161 -12.529733 6 C py
Vector 90 Occ=0.000000D+00 E= 2.749963D-01
MO Center= 6.3D-01, 8.0D-03, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.433153 2 C s 159 -22.117415 6 C s
75 -19.970611 3 C pz 130 -15.891990 5 C s
133 -15.382378 5 C pz 73 11.545097 3 C px
101 10.598738 4 C s 104 -9.872788 4 C pz
131 8.765012 5 C px 343 -6.539321 14 H s
Vector 91 Occ=0.000000D+00 E= 2.836899D-01
MO Center= -6.8D-01, 1.8D+00, 1.6D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.993261 5 C s 72 8.664398 3 C s
75 -5.411398 3 C pz 104 -4.657319 4 C pz
305 -4.407548 11 C px 43 4.378971 2 C s
218 4.093288 8 C px 73 3.928958 3 C px
219 -3.564148 8 C py 160 -3.395604 6 C px
Vector 92 Occ=0.000000D+00 E= 2.892320D-01
MO Center= -6.1D-01, 2.8D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.455178 5 C s 43 -22.216402 2 C s
72 -20.672991 3 C s 75 19.787541 3 C pz
104 14.429851 4 C pz 132 12.884283 5 C py
159 12.744105 6 C s 73 -11.948244 3 C px
133 10.914934 5 C pz 219 10.495994 8 C py
Vector 93 Occ=0.000000D+00 E= 2.900668D-01
MO Center= 6.2D-02, 8.1D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.140704 3 C s 130 -21.586609 5 C s
275 -16.149298 10 C s 219 -15.958065 8 C py
104 -12.809469 4 C pz 75 -11.209182 3 C pz
220 -11.203188 8 C pz 133 -11.073421 5 C pz
307 9.868623 11 C pz 162 8.187424 6 C pz
Vector 94 Occ=0.000000D+00 E= 2.992525D-01
MO Center= 2.7D-02, -5.9D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.497006 5 C s 72 -23.969798 3 C s
75 21.045699 3 C pz 104 18.563893 4 C pz
43 -18.432025 2 C s 159 13.896912 6 C s
73 -12.674981 3 C px 275 -11.983079 10 C s
307 -11.725716 11 C pz 102 -11.251509 4 C px
Vector 95 Occ=0.000000D+00 E= 3.037422D-01
MO Center= 8.8D-02, 4.9D-02, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.357180 5 C s 43 -18.849322 2 C s
104 17.207884 4 C pz 132 16.917390 5 C py
75 11.626065 3 C pz 72 -11.529127 3 C s
102 -11.218963 4 C px 159 10.985576 6 C s
275 9.072976 10 C s 46 7.622177 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.149275D-01
MO Center= -9.1D-03, -1.9D+00, -6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.262260 3 C s 218 5.008316 8 C px
160 -4.569683 6 C px 130 -3.995763 5 C s
43 -3.274327 2 C s 247 -2.856434 9 O px
101 -2.789381 4 C s 159 2.641918 6 C s
220 2.377949 8 C pz 74 2.317886 3 C py
Vector 97 Occ=0.000000D+00 E= 3.263741D-01
MO Center= 1.6D-01, 4.1D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.557763 2 C s 159 -22.555078 6 C s
72 -20.965010 3 C s 75 -14.824212 3 C pz
101 13.179825 4 C s 133 -10.585105 5 C pz
161 -9.220362 6 C py 188 9.085872 7 O s
103 -8.752260 4 C py 73 8.588894 3 C px
Vector 98 Occ=0.000000D+00 E= 3.304656D-01
MO Center= -2.6D-01, 2.0D-01, 5.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 68.008473 3 C s 130 -47.625753 5 C s
104 -24.620845 4 C pz 101 -19.821947 4 C s
74 19.008313 3 C py 102 15.203564 4 C px
159 11.191918 6 C s 275 -10.575076 10 C s
161 9.367052 6 C py 43 -8.292856 2 C s
Vector 99 Occ=0.000000D+00 E= 3.408240D-01
MO Center= 1.2D-01, 4.8D-01, 9.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.546529 2 C s 103 6.347412 4 C py
133 -6.070896 5 C pz 246 -5.567365 9 O s
126 5.457619 5 C s 333 -4.710376 13 H s
130 -4.222410 5 C s 343 -4.169492 14 H s
307 -4.043370 11 C pz 217 3.859965 8 C s
Vector 100 Occ=0.000000D+00 E= 3.502792D-01
MO Center= 2.3D-01, -9.0D-01, -4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.192986 2 C s 219 -10.799275 8 C py
132 -10.327804 5 C py 159 -9.018622 6 C s
130 -8.683156 5 C s 306 7.938557 11 C py
104 -7.139828 4 C pz 103 6.655815 4 C py
74 -6.297554 3 C py 101 6.162442 4 C s
Vector 101 Occ=0.000000D+00 E= 3.599673D-01
MO Center= -3.7D-01, 5.4D-01, 8.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.913067 3 C s 43 -28.923602 2 C s
159 28.707049 6 C s 101 -21.934530 4 C s
74 19.268112 3 C py 130 -18.311715 5 C s
219 12.505887 8 C py 75 11.993128 3 C pz
217 -11.021781 8 C s 188 -10.197218 7 O s
Vector 102 Occ=0.000000D+00 E= 3.606284D-01
MO Center= -2.8D-01, -3.4D-01, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.751063 3 C s 306 -14.537542 11 C py
74 12.731951 3 C py 103 -11.944865 4 C py
393 -9.061433 19 H s 130 -8.509147 5 C s
333 8.457132 13 H s 132 7.376598 5 C py
101 -7.293494 4 C s 343 -6.941135 14 H s
Vector 103 Occ=0.000000D+00 E= 3.647794D-01
MO Center= -6.2D-02, 2.6D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -10.810474 5 C s 72 10.380474 3 C s
104 -8.055111 4 C pz 75 -7.686086 3 C pz
43 7.283680 2 C s 307 6.959858 11 C pz
246 -5.887897 9 O s 393 -5.131143 19 H s
220 -4.792505 8 C pz 73 4.722190 3 C px
Vector 104 Occ=0.000000D+00 E= 3.730828D-01
MO Center= 1.6D-01, 3.8D-02, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.540526 2 C s 159 -32.864514 6 C s
72 -26.595585 3 C s 75 -20.016552 3 C pz
101 18.173755 4 C s 162 -13.192224 6 C pz
104 -11.201795 4 C pz 73 11.040718 3 C px
130 -11.057441 5 C s 132 -10.202958 5 C py
Vector 105 Occ=0.000000D+00 E= 3.859281D-01
MO Center= -4.1D-01, 1.3D+00, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.020259 3 C s 43 -15.043778 2 C s
159 14.720533 6 C s 74 12.476260 3 C py
101 -11.930902 4 C s 130 -8.705373 5 C s
75 7.792955 3 C pz 162 7.819235 6 C pz
306 -6.289827 11 C py 219 6.212183 8 C py
Vector 106 Occ=0.000000D+00 E= 3.901482D-01
MO Center= -7.8D-02, -4.8D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.418749 3 C s 130 -24.236564 5 C s
74 10.688701 3 C py 104 -9.316294 4 C pz
103 8.168803 4 C py 101 -7.707348 4 C s
102 6.673122 4 C px 188 6.536614 7 O s
159 6.231178 6 C s 162 6.099093 6 C pz
Vector 107 Occ=0.000000D+00 E= 4.115598D-01
MO Center= 1.1D-01, -6.4D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.473401 3 C s 219 13.374938 8 C py
159 10.293789 6 C s 275 9.403595 10 C s
101 -9.251866 4 C s 306 -8.438353 11 C py
74 7.942278 3 C py 43 -6.145457 2 C s
220 5.881976 8 C pz 130 -5.724787 5 C s
Vector 108 Occ=0.000000D+00 E= 4.319611D-01
MO Center= 3.3D-01, -2.8D+00, -1.3D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.369907 8 C py 160 2.350331 6 C px
218 -2.277885 8 C px 130 -2.108990 5 C s
372 -1.970111 17 H s 43 1.873489 2 C s
276 1.804247 10 C px 382 1.640198 18 H s
306 -1.543236 11 C py 72 1.462740 3 C s
Vector 109 Occ=0.000000D+00 E= 4.378805D-01
MO Center= -1.9D-01, 8.3D-01, 5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -15.596716 3 C pz 43 15.255893 2 C s
130 -15.102456 5 C s 159 -13.377185 6 C s
104 -9.371447 4 C pz 300 -8.518690 11 C s
73 8.434029 3 C px 133 -7.022355 5 C pz
306 7.048358 11 C py 307 6.943306 11 C pz
Vector 110 Occ=0.000000D+00 E= 4.472713D-01
MO Center= 1.5D-01, 2.7D-01, -9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.181156 2 C s 159 -22.942800 6 C s
75 -16.923512 3 C pz 72 -13.465961 3 C s
101 12.416019 4 C s 188 11.298133 7 O s
73 9.526988 3 C px 130 -8.685937 5 C s
133 -7.794712 5 C pz 97 -7.696881 4 C s
Vector 111 Occ=0.000000D+00 E= 4.634175D-01
MO Center= -6.8D-02, 1.3D+00, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.930525 3 C s 130 -20.110058 5 C s
101 -9.689397 4 C s 104 -6.749755 4 C pz
43 -6.346785 2 C s 219 6.123827 8 C py
74 5.803435 3 C py 275 5.825326 10 C s
300 -5.269100 11 C s 159 5.179129 6 C s
Vector 112 Occ=0.000000D+00 E= 4.754808D-01
MO Center= 1.7D-01, 7.6D-01, -5.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.706365 5 C s 43 -2.145116 2 C s
72 -1.577587 3 C s 155 1.419790 6 C s
73 -1.406661 3 C px 159 1.403760 6 C s
104 1.323318 4 C pz 75 1.136724 3 C pz
133 1.129767 5 C pz 132 0.974349 5 C py
Vector 113 Occ=0.000000D+00 E= 4.858641D-01
MO Center= 4.2D-02, 1.6D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.806353 2 C s 159 -15.018335 6 C s
72 -13.031347 3 C s 75 -9.362763 3 C pz
219 7.610077 8 C py 39 7.092113 2 C s
101 5.984490 4 C s 130 -5.924033 5 C s
73 5.297259 3 C px 188 5.095840 7 O s
Vector 114 Occ=0.000000D+00 E= 4.888795D-01
MO Center= -1.3D-01, -2.4D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.583178 2 C s 159 -10.593307 6 C s
75 -7.968015 3 C pz 101 7.904082 4 C s
72 -5.143772 3 C s 219 -4.473923 8 C py
73 4.362439 3 C px 132 -4.322757 5 C py
130 -4.198852 5 C s 323 -3.532757 12 H s
Vector 115 Occ=0.000000D+00 E= 5.023487D-01
MO Center= 9.4D-03, -7.6D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.895547 2 C s 159 -7.559821 6 C s
72 -5.453692 3 C s 75 -5.453856 3 C pz
101 5.053638 4 C s 73 3.744940 3 C px
213 3.077606 8 C s 300 -2.822668 11 C s
130 -2.678727 5 C s 133 -2.603391 5 C pz
center of mass
--------------
x = -0.01848407 y = 0.08405560 z = 0.06208036
moments of inertia (a.u.)
------------------
3031.499386836413 320.564395032705 641.530223638237
320.564395032705 1635.929020180009 -936.283453991941
641.530223638237 -936.283453991941 2090.884167677695
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.726970 0.226159 0.226159 0.274652
1 0 1 0 -0.945235 -1.238909 -1.238909 1.532582
1 0 0 1 -1.503162 -0.975687 -0.975687 0.448212
2 2 0 0 -47.319829 -119.776380 -119.776380 192.232930
2 1 1 0 4.016797 83.671615 83.671615 -163.326434
2 1 0 1 -2.166440 172.855887 172.855887 -347.878214
2 0 2 0 -51.512558 -503.843221 -503.843221 956.173883
2 0 1 1 -6.760952 -250.461426 -250.461426 494.161900
2 0 0 2 -46.734362 -373.043228 -373.043228 699.352094
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.250577 5.195687 4.911988 -0.000030 0.000219 0.000086
2 C -2.197397 2.975038 4.355649 0.000015 -0.000053 -0.000024
3 C -0.975945 1.926572 2.084597 0.000055 0.000617 -0.000079
4 C 0.256666 3.490877 0.352489 -0.000285 -0.000134 0.000460
5 C 1.376848 2.418978 -1.743593 0.000195 0.000406 -0.000125
6 C 1.307203 -0.188962 -2.177342 -0.000191 -0.000037 -0.000198
7 O 2.455935 -1.201529 -4.265206 0.000127 0.000083 0.000023
8 C 0.062257 -1.784348 -0.452885 0.000438 -0.000727 -0.000225
9 O -0.188596 -4.342919 -0.571788 -0.000611 0.000271 -0.000118
10 C 0.682728 -5.817280 -2.666081 -0.000056 -0.001076 0.000301
11 C -1.053295 -0.668747 1.656957 0.000016 -0.000084 0.000279
12 H -3.110685 1.551969 5.590041 0.000083 0.000055 -0.000120
13 H 0.315670 5.504376 0.681507 -0.000124 0.000072 0.000207
14 H 2.350341 3.596543 -3.108376 0.000013 -0.000234 -0.000044
15 H 3.191287 0.138844 -5.248715 -0.000034 -0.000067 -0.000132
16 H 0.121170 -7.740404 -2.220535 0.000088 0.000073 -0.000085
17 H 2.726487 -5.714111 -2.861157 0.000118 0.000301 -0.000125
18 H -0.204297 -5.222499 -4.423728 0.000159 0.000275 -0.000111
19 H -2.003802 -1.904815 2.980477 0.000021 0.000040 0.000030
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.37 |
----------------------------------------
| WALL | 0.01 | 15.36 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -535.49036076 -8.3D-06 0.00058 0.00016 0.00903 0.03697 474.4
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 1.21176 0.00023
2 Stretch 2 3 1.47306 0.00001
3 Stretch 2 12 1.10786 -0.00014
4 Stretch 3 4 1.39673 -0.00041
5 Stretch 3 11 1.39250 0.00058
6 Stretch 4 5 1.37966 0.00051
7 Stretch 4 13 1.08008 0.00010
8 Stretch 5 6 1.39950 0.00040
9 Stretch 5 14 1.08410 -0.00010
10 Stretch 6 7 1.37016 0.00012
11 Stretch 6 8 1.40695 0.00020
12 Stretch 7 15 0.96197 0.00001
13 Stretch 8 9 1.36188 0.00019
14 Stretch 8 11 1.39410 0.00058
15 Stretch 9 10 1.43162 0.00035
16 Stretch 10 16 1.08607 -0.00011
17 Stretch 10 17 1.08780 0.00015
18 Stretch 10 18 1.08834 0.00011
19 Stretch 11 19 1.08230 -0.00001
20 Bend 1 2 3 125.00583 0.00005
21 Bend 1 2 12 120.38470 0.00001
22 Bend 2 3 4 121.13660 -0.00015
23 Bend 2 3 11 119.41688 0.00007
24 Bend 3 2 12 114.60947 -0.00006
25 Bend 3 4 5 118.98500 0.00009
26 Bend 3 4 13 119.49714 -0.00017
27 Bend 3 11 8 122.36761 0.00005
28 Bend 3 11 19 120.30213 -0.00005
29 Bend 4 3 11 119.44651 0.00008
30 Bend 4 5 6 121.73331 0.00007
31 Bend 4 5 14 120.22769 0.00008
32 Bend 5 4 13 121.51778 0.00008
33 Bend 5 6 7 120.41138 0.00001
34 Bend 5 6 8 119.84613 -0.00001
35 Bend 6 5 14 118.03871 -0.00015
36 Bend 6 7 15 109.10996 0.00012
37 Bend 6 8 9 127.75070 0.00012
38 Bend 6 8 11 117.62044 -0.00027
39 Bend 7 6 8 119.74158 -0.00000
40 Bend 8 9 10 123.10460 -0.00004
41 Bend 8 11 19 117.33022 -0.00000
42 Bend 9 8 11 114.62761 0.00015
43 Bend 9 10 16 104.74267 0.00018
44 Bend 9 10 17 111.48900 -0.00013
45 Bend 9 10 18 111.41136 -0.00009
46 Bend 16 10 17 109.85620 0.00008
47 Bend 16 10 18 109.78551 0.00009
48 Bend 17 10 18 109.46217 -0.00012
49 Torsion 1 2 3 4 0.10501 0.00001
50 Torsion 1 2 3 11 -179.85213 -0.00000
51 Torsion 2 3 4 5 179.86907 -0.00000
52 Torsion 2 3 4 13 -0.03003 -0.00000
53 Torsion 2 3 11 8 179.97688 -0.00000
54 Torsion 2 3 11 19 0.05318 -0.00000
55 Torsion 3 4 5 6 0.05472 0.00001
56 Torsion 3 4 5 14 -179.74677 0.00000
57 Torsion 3 11 8 6 0.24967 0.00001
58 Torsion 3 11 8 9 179.87581 0.00002
59 Torsion 4 3 2 12 -179.88720 0.00001
60 Torsion 4 3 11 8 0.01900 -0.00001
61 Torsion 4 3 11 19 -179.90470 -0.00001
62 Torsion 4 5 6 7 -179.43152 -0.00001
63 Torsion 4 5 6 8 0.22050 -0.00001
64 Torsion 5 4 3 11 -0.17380 0.00000
65 Torsion 5 6 7 15 -1.11561 -0.00004
66 Torsion 5 6 8 9 -179.93390 -0.00001
67 Torsion 5 6 8 11 -0.36373 0.00001
68 Torsion 6 5 4 13 179.95171 0.00001
69 Torsion 6 8 9 10 -4.52372 0.00021
70 Torsion 6 8 11 19 -179.82448 0.00000
71 Torsion 7 6 5 14 0.37416 -0.00000
72 Torsion 7 6 8 9 -0.27953 -0.00001
73 Torsion 7 6 8 11 179.29064 0.00000
74 Torsion 8 6 5 14 -179.97382 -0.00001
75 Torsion 8 6 7 15 179.23200 -0.00004
76 Torsion 8 9 10 16 -177.31156 -0.00002
77 Torsion 8 9 10 17 63.93396 -0.00015
78 Torsion 8 9 10 18 -58.68129 0.00015
79 Torsion 9 8 11 19 -0.19835 0.00002
80 Torsion 10 9 8 11 175.89524 0.00020
81 Torsion 11 3 2 12 0.15565 -0.00000
82 Torsion 11 3 4 13 179.92710 0.00000
83 Torsion 13 4 5 14 0.15021 0.00000
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.68260E-07
Largest S eigenvalue : 7.29173E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
5.68D-07 1.25D-06 3.52D-06 5.24D-06 7.29D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 418.4
Time prior to 1st pass: 418.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4903370207 -1.12D+03 6.03D-05 1.77D-04 423.3
d= 0,ls=0.0,diis 2 -535.4903696322 -3.26D-05 9.05D-06 5.09D-06 428.3
d= 0,ls=0.0,diis 3 -535.4903682970 1.34D-06 5.92D-06 2.01D-05 433.2
d= 0,ls=0.0,diis 4 -535.4903703323 -2.04D-06 9.81D-07 1.67D-07 438.2
d= 0,ls=0.0,diis 5 -535.4903703442 -1.19D-08 4.13D-07 4.02D-08 443.1
Total DFT energy = -535.490370344179
One electron energy = -1880.259515866231
Coulomb energy = 836.051447268181
Exchange-Corr. energy = -72.238090479055
Nuclear repulsion energy = 580.955788732926
Numeric. integr. density = 79.999980977358
Total iterative time = 24.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019187D+01
MO Center= 8.2D-02, 1.8D+00, 2.6D-01, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.540607 4 C s 89 0.432984 4 C s
59 -0.162711 3 C s
Vector 12 Occ=2.000000D+00 E=-1.096331D+00
MO Center= 1.0D+00, -7.1D-01, -1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.458174 7 O s 184 0.313248 7 O s
238 0.201582 9 O s 176 -0.155559 7 O s
Vector 13 Occ=2.000000D+00 E=-1.072494D+00
MO Center= 2.1D-01, -1.8D+00, -7.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.462745 9 O s 242 0.322124 9 O s
180 -0.218999 7 O s 184 -0.177497 7 O s
213 0.161725 8 C s 234 -0.156355 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046393D+00
MO Center= -1.2D+00, 2.4D+00, 2.5D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483119 1 O s 10 0.315959 1 O s
35 0.214354 2 C s 2 -0.164874 1 O s
Vector 15 Occ=2.000000D+00 E=-8.774869D-01
MO Center= 3.7D-02, 4.3D-01, 5.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221655 3 C s 296 0.217510 11 C s
93 0.207812 4 C s 122 0.197525 5 C s
209 0.174975 8 C s 151 0.172760 6 C s
Vector 16 Occ=2.000000D+00 E=-7.814601D-01
MO Center= 1.1D-01, -4.3D-01, -2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.267033 8 C s 93 -0.236132 4 C s
267 -0.202101 10 C s 122 -0.179499 5 C s
296 0.153848 11 C s
Vector 17 Occ=2.000000D+00 E=-7.775376D-01
MO Center= 7.2D-03, 5.7D-01, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.262133 3 C s 151 -0.244863 6 C s
122 -0.228882 5 C s 296 0.192214 11 C s
Vector 18 Occ=2.000000D+00 E=-7.126075D-01
MO Center= 3.2D-01, -1.5D+00, -9.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.329018 10 C s 93 -0.173541 4 C s
151 0.158539 6 C s
Vector 19 Occ=2.000000D+00 E=-6.656749D-01
MO Center= -5.5D-04, -7.8D-02, -2.9D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.220112 11 C s 35 0.202835 2 C s
151 0.173855 6 C s
Vector 20 Occ=2.000000D+00 E=-6.441241D-01
MO Center= 6.4D-02, 7.5D-01, 7.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229582 4 C s 35 -0.187521 2 C s
122 -0.187050 5 C s
Vector 21 Occ=2.000000D+00 E=-5.806135D-01
MO Center= -1.6D-01, -3.2D-01, 1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.219123 2 C s 209 0.163981 8 C s
Vector 22 Occ=2.000000D+00 E=-5.739280D-01
MO Center= 5.8D-01, -7.4D-02, -9.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.204294 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.338838D-01
MO Center= -9.7D-02, 9.9D-02, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.123763 9 O py 38 0.120522 2 C pz
321 0.112301 12 H s
Vector 24 Occ=2.000000D+00 E=-5.090211D-01
MO Center= -6.7D-02, -5.2D-01, -8.4D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.160633 9 O py
Vector 25 Occ=2.000000D+00 E=-4.914515D-01
MO Center= -7.9D-02, 6.6D-01, 2.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.175452 3 C s 130 -0.153877 5 C s
Vector 26 Occ=2.000000D+00 E=-4.820887D-01
MO Center= 3.1D-01, -2.1D+00, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.187360 9 O px 268 0.182479 10 C px
243 0.160537 9 O px
Vector 27 Occ=2.000000D+00 E=-4.587349D-01
MO Center= -5.1D-02, 7.1D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.137252 6 C s 182 0.132599 7 O py
184 -0.125831 7 O s 299 0.126255 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.488888D-01
MO Center= -1.2D-01, 5.5D-01, 3.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.132872 7 O py 391 -0.122019 19 H s
Vector 29 Occ=2.000000D+00 E=-4.442119D-01
MO Center= -1.8D-01, -5.9D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 -0.184121 10 C py 8 0.175356 1 O py
10 0.157057 1 O s
Vector 30 Occ=2.000000D+00 E=-4.331610D-01
MO Center= 6.4D-01, -6.8D-01, -1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.206048 7 O px 185 0.180145 7 O px
152 0.153609 6 C px
Vector 31 Occ=2.000000D+00 E=-4.214433D-01
MO Center= -1.5D-01, 1.4D-01, 2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.229533 3 C s 8 -0.193750 1 O py
182 0.170238 7 O py 37 0.150498 2 C py
Vector 32 Occ=2.000000D+00 E=-4.059793D-01
MO Center= -6.4D-01, 1.5D+00, 1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.217502 1 O px 36 0.186705 2 C px
11 0.180436 1 O px
Vector 33 Occ=2.000000D+00 E=-3.945365D-01
MO Center= 2.5D-01, 2.7D-01, -3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.189016 7 O py 186 0.155473 7 O py
96 -0.152968 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.840415D-01
MO Center= -3.8D-02, 6.2D-01, 2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.195312 4 C py 66 -0.172481 3 C py
298 0.163893 11 C py
Vector 35 Occ=2.000000D+00 E=-3.723074D-01
MO Center= 1.2D-01, -8.6D-01, -4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.168245 7 O px 239 -0.155119 9 O px
185 0.153975 7 O px
Vector 36 Occ=2.000000D+00 E=-3.431252D-01
MO Center= 1.7D-01, -1.9D+00, -7.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.219107 9 O pz 245 0.202389 9 O pz
242 0.164799 9 O s 237 0.151358 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.332311D-01
MO Center= 3.7D-02, 1.4D-01, -1.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.193226 9 O px 243 0.179845 9 O px
94 -0.154578 4 C px
Vector 38 Occ=2.000000D+00 E=-2.649950D-01
MO Center= 5.6D-02, 4.9D-01, 3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.191106 5 C px 297 -0.182927 11 C px
127 0.164636 5 C px 301 -0.156634 11 C px
Vector 39 Occ=2.000000D+00 E=-2.616174D-01
MO Center= -1.2D+00, 2.2D+00, 2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.320134 1 O pz 13 0.298715 1 O pz
5 0.221713 1 O pz 7 -0.197451 1 O px
11 -0.183036 1 O px 43 0.183837 2 C s
322 -0.166503 12 H s
Vector 40 Occ=2.000000D+00 E=-2.322827D-01
MO Center= 1.6D-01, -3.3D-01, -3.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.196724 9 O px 243 0.192712 9 O px
210 -0.156614 8 C px
Vector 41 Occ=0.000000D+00 E=-6.651352D-02
MO Center= -5.4D-01, 1.2D+00, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.276208 2 C px 156 0.215308 6 C px
36 0.203704 2 C px 11 -0.202341 1 O px
102 -0.191734 4 C px 7 -0.187293 1 O px
73 0.179076 3 C px 42 0.164039 2 C pz
152 0.159488 6 C px 301 -0.156387 11 C px
Vector 42 Occ=0.000000D+00 E=-2.900219D-02
MO Center= 1.1D-01, 5.0D-01, -6.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.483425 5 C px 305 0.467128 11 C px
218 -0.346332 8 C px 102 -0.318034 4 C px
307 0.296392 11 C pz 127 0.284438 5 C px
220 -0.265634 8 C pz 133 0.259457 5 C pz
214 -0.249721 8 C px 301 0.246672 11 C px
Vector 43 Occ=0.000000D+00 E=-2.448092D-02
MO Center= 1.8D+00, 3.6D-01, -3.0D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.815304 10 C s 343 -1.727905 14 H s
43 1.449295 2 C s 133 -1.140756 5 C pz
353 -1.088914 15 H s 75 -1.047608 3 C pz
219 0.837588 8 C py 131 0.766959 5 C px
73 0.645334 3 C px 383 -0.592352 18 H s
Vector 44 Occ=0.000000D+00 E=-3.055734D-03
MO Center= 2.7D-01, -2.6D+00, -1.3D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.512937 10 C s 43 2.235904 2 C s
393 -1.635102 19 H s 363 -1.408191 16 H s
383 -1.327770 18 H s 130 -1.250049 5 C s
343 1.237992 14 H s 373 -1.229660 17 H s
75 -1.121434 3 C pz 159 -1.106872 6 C s
Vector 45 Occ=0.000000D+00 E= 5.762900D-03
MO Center= -5.4D-01, 4.4D-01, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.371891 3 C s 343 -2.330445 14 H s
43 2.173135 2 C s 393 -2.127345 19 H s
323 -2.051927 12 H s 133 -1.978322 5 C pz
306 -1.537088 11 C py 75 -1.451691 3 C pz
162 1.383293 6 C pz 130 -1.354766 5 C s
Vector 46 Occ=0.000000D+00 E= 1.655819D-02
MO Center= 3.0D-01, 2.8D-01, -5.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.887064 5 C s 275 2.883564 10 C s
333 -2.391234 13 H s 43 -2.099981 2 C s
72 -1.920835 3 C s 393 1.924255 19 H s
343 -1.840619 14 H s 104 1.519612 4 C pz
103 1.476396 4 C py 306 1.232737 11 C py
Vector 47 Occ=0.000000D+00 E= 2.207885D-02
MO Center= 2.7D-01, -8.5D-01, -7.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -2.384014 18 H s 373 2.234119 17 H s
276 -0.625184 10 C px 73 -0.614007 3 C px
75 -0.564558 3 C pz 130 -0.491911 5 C s
72 0.488298 3 C s 278 -0.471860 10 C pz
44 0.466911 2 C px 363 0.444653 16 H s
Vector 48 Occ=0.000000D+00 E= 2.688676D-02
MO Center= -3.0D-01, -1.7D+00, 8.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.729657 3 C s 130 -4.135529 5 C s
43 -3.565876 2 C s 323 2.935866 12 H s
101 -2.425437 4 C s 162 2.035145 6 C pz
104 -1.976737 4 C pz 275 -1.890659 10 C s
393 -1.722541 19 H s 159 1.700852 6 C s
Vector 49 Occ=0.000000D+00 E= 2.852358D-02
MO Center= 8.1D-02, -1.7D+00, -4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.033251 5 C s 363 -3.899029 16 H s
103 -2.720525 4 C py 333 2.658377 13 H s
275 -2.402852 10 C s 72 -2.369318 3 C s
277 -2.364703 10 C py 373 1.973710 17 H s
383 1.933553 18 H s 43 -1.761314 2 C s
Vector 50 Occ=0.000000D+00 E= 3.833252D-02
MO Center= 1.4D-01, -8.5D-01, -5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -2.386078 18 H s 373 2.335992 17 H s
75 0.814716 3 C pz 73 0.791539 3 C px
44 -0.683847 2 C px 102 -0.608018 4 C px
276 -0.593655 10 C px 43 -0.423232 2 C s
305 -0.335753 11 C px 159 0.319216 6 C s
Vector 51 Occ=0.000000D+00 E= 4.712415D-02
MO Center= -2.4D-01, 4.8D-01, 5.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.180938 3 C s 343 -4.064927 14 H s
333 3.444859 13 H s 393 -3.250146 19 H s
363 3.203114 16 H s 103 -2.558622 4 C py
130 -2.315557 5 C s 133 -2.194142 5 C pz
373 -2.015366 17 H s 307 1.955478 11 C pz
Vector 52 Occ=0.000000D+00 E= 5.767116D-02
MO Center= -4.1D-02, 6.4D-01, 2.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.658930 14 H s 333 -4.780642 13 H s
132 -4.679080 5 C py 393 -4.196437 19 H s
323 3.495550 12 H s 75 -3.281794 3 C pz
103 3.178568 4 C py 101 3.102987 4 C s
130 -3.076355 5 C s 43 2.840271 2 C s
Vector 53 Occ=0.000000D+00 E= 6.037763D-02
MO Center= -4.7D-01, 4.1D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.005197 3 C px 373 1.712271 17 H s
305 -1.487486 11 C px 72 1.341975 3 C s
383 -1.245611 18 H s 104 -1.226245 4 C pz
130 -1.184091 5 C s 276 -1.009879 10 C px
102 -0.940209 4 C px 44 -0.924396 2 C px
Vector 54 Occ=0.000000D+00 E= 6.736715D-02
MO Center= 6.8D-02, -4.4D-01, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.373768 3 C s 130 -9.927756 5 C s
43 -8.361048 2 C s 101 -7.205051 4 C s
159 5.461561 6 C s 74 4.125995 3 C py
104 -3.249957 4 C pz 217 -3.163621 8 C s
219 2.636780 8 C py 393 -2.561375 19 H s
Vector 55 Occ=0.000000D+00 E= 6.970033D-02
MO Center= 2.2D-01, 1.3D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.083897 3 C s 130 -2.256514 5 C s
131 1.270028 5 C px 276 -1.257163 10 C px
305 -1.148456 11 C px 101 -1.069254 4 C s
43 -0.966638 2 C s 373 0.947165 17 H s
104 -0.920363 4 C pz 73 0.780143 3 C px
Vector 56 Occ=0.000000D+00 E= 8.348544D-02
MO Center= 1.8D+00, 6.5D-01, -2.9D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.642893 2 C s 75 -13.763041 3 C pz
159 -13.150828 6 C s 133 -10.117079 5 C pz
101 9.471633 4 C s 73 7.948387 3 C px
130 -6.834636 5 C s 343 -5.908138 14 H s
131 5.746887 5 C px 217 5.262888 8 C s
Vector 57 Occ=0.000000D+00 E= 8.706246D-02
MO Center= -2.7D-01, 1.1D+00, 7.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.161631 2 C s 159 -6.032282 6 C s
101 5.111093 4 C s 72 -4.316795 3 C s
333 -4.010379 13 H s 306 3.485524 11 C py
74 -3.326465 3 C py 75 -3.026399 3 C pz
132 -3.021499 5 C py 219 -3.025495 8 C py
Vector 58 Occ=0.000000D+00 E= 9.538483D-02
MO Center= -6.5D-02, -1.3D+00, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 3.593185 17 H s 383 -3.553629 18 H s
276 -2.797813 10 C px 133 -1.258325 5 C pz
278 -1.252478 10 C pz 160 1.222269 6 C px
131 -1.039798 5 C px 219 0.984009 8 C py
44 0.952703 2 C px 75 -0.950516 3 C pz
Vector 59 Occ=0.000000D+00 E= 1.050786D-01
MO Center= -8.8D-02, -2.4D-01, 4.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.686709 2 C s 130 -9.026084 5 C s
75 -8.739588 3 C pz 133 -7.764482 5 C pz
159 -7.592709 6 C s 393 -7.033322 19 H s
306 -5.671432 11 C py 343 -5.654666 14 H s
73 5.086999 3 C px 219 4.811670 8 C py
Vector 60 Occ=0.000000D+00 E= 1.072038D-01
MO Center= 5.1D-02, -1.3D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.711963 2 C s 130 -4.475627 5 C s
75 -3.809217 3 C pz 133 -3.743518 5 C pz
73 3.561939 3 C px 275 -3.554429 10 C s
159 -3.468243 6 C s 393 -3.189930 19 H s
104 -3.152387 4 C pz 162 2.769538 6 C pz
Vector 61 Occ=0.000000D+00 E= 1.113917D-01
MO Center= 4.5D-01, -5.2D-01, -9.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.569800 2 C s 72 -10.967186 3 C s
159 -10.902006 6 C s 275 7.835213 10 C s
75 -6.601072 3 C pz 101 5.855193 4 C s
132 -4.808708 5 C py 393 -4.539331 19 H s
161 -4.439576 6 C py 343 4.300774 14 H s
Vector 62 Occ=0.000000D+00 E= 1.139749D-01
MO Center= -2.4D-01, -9.0D-01, 1.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.585417 10 C s 72 9.980981 3 C s
159 8.161717 6 C s 43 -7.061514 2 C s
219 6.195547 8 C py 132 4.640868 5 C py
46 4.376696 2 C pz 74 4.223964 3 C py
323 -4.030277 12 H s 101 -3.694853 4 C s
Vector 63 Occ=0.000000D+00 E= 1.165941D-01
MO Center= 2.6D-01, 2.6D-01, -4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.216614 10 C s 219 8.646350 8 C py
307 -5.646976 11 C pz 220 5.214162 8 C pz
277 4.786974 10 C py 75 4.560386 3 C pz
101 -4.132892 4 C s 132 4.089166 5 C py
333 -3.698478 13 H s 393 3.438252 19 H s
Vector 64 Occ=0.000000D+00 E= 1.231936D-01
MO Center= -1.5D-01, -5.4D-01, -2.1D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.549583 3 C s 43 -22.757481 2 C s
159 15.716866 6 C s 130 -12.138157 5 C s
101 -10.454997 4 C s 219 -10.022249 8 C py
162 7.076677 6 C pz 161 5.688771 6 C py
46 5.428753 2 C pz 74 4.997254 3 C py
Vector 65 Occ=0.000000D+00 E= 1.292340D-01
MO Center= -4.0D-01, -1.4D+00, 4.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.677128 3 C s 130 -11.775659 5 C s
43 6.709625 2 C s 275 -5.981733 10 C s
323 -5.448913 12 H s 74 5.133987 3 C py
104 -4.805990 4 C pz 306 -4.576297 11 C py
75 -4.040929 3 C pz 133 -3.841850 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.305790D-01
MO Center= -1.7D-01, 7.7D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.884628 3 C s 130 -3.577397 5 C s
104 -2.554348 4 C pz 131 2.226570 5 C px
373 -2.028673 17 H s 383 1.962387 18 H s
276 1.918026 10 C px 74 1.698671 3 C py
323 -1.575096 12 H s 46 1.560640 2 C pz
Vector 67 Occ=0.000000D+00 E= 1.386688D-01
MO Center= -9.4D-02, -1.8D+00, -3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.074319 3 C s 363 -7.488911 16 H s
159 5.844591 6 C s 74 5.410825 3 C py
277 -5.154039 10 C py 43 -4.430820 2 C s
101 -3.320083 4 C s 383 3.207904 18 H s
373 3.097065 17 H s 306 -3.078050 11 C py
Vector 68 Occ=0.000000D+00 E= 1.422355D-01
MO Center= -2.0D-01, -1.3D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.144544 2 C s 305 3.072101 11 C px
72 -3.024664 3 C s 307 2.789416 11 C pz
383 -2.715654 18 H s 218 -2.692780 8 C px
75 -2.644464 3 C pz 373 2.631804 17 H s
220 -2.490095 8 C pz 159 -2.318305 6 C s
Vector 69 Occ=0.000000D+00 E= 1.458055D-01
MO Center= -6.0D-01, -2.7D-01, 9.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.940367 2 C s 159 -11.836042 6 C s
75 -9.713696 3 C pz 101 8.115040 4 C s
130 -8.119274 5 C s 104 -7.879460 4 C pz
46 -7.657469 2 C pz 132 -6.965643 5 C py
323 6.810065 12 H s 73 6.125410 3 C px
Vector 70 Occ=0.000000D+00 E= 1.496730D-01
MO Center= 6.8D-02, 1.3D+00, 7.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.280777 2 C s 103 8.946143 4 C py
72 -8.381791 3 C s 159 -8.193544 6 C s
333 -8.087801 13 H s 101 7.871114 4 C s
132 -6.648610 5 C py 75 -4.911225 3 C pz
323 -3.818445 12 H s 162 3.575817 6 C pz
Vector 71 Occ=0.000000D+00 E= 1.552771D-01
MO Center= 6.2D-01, 1.1D+00, -5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.820671 4 C py 343 8.695953 14 H s
130 -8.413337 5 C s 132 -8.065997 5 C py
333 -7.353060 13 H s 43 6.030652 2 C s
275 -5.165934 10 C s 102 4.848517 4 C px
162 -4.823350 6 C pz 160 4.360644 6 C px
Vector 72 Occ=0.000000D+00 E= 1.605945D-01
MO Center= 1.8D-01, 1.9D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.128663 3 C s 133 4.487509 5 C pz
162 -4.111841 6 C pz 75 4.004067 3 C pz
220 3.936361 8 C pz 43 -3.912341 2 C s
160 -3.658907 6 C px 373 3.605975 17 H s
343 3.336285 14 H s 159 3.143689 6 C s
Vector 73 Occ=0.000000D+00 E= 1.621622D-01
MO Center= -7.5D-01, -8.1D-01, 1.1D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.464969 3 C s 130 -14.880677 5 C s
393 -10.489955 19 H s 43 -8.887035 2 C s
101 -8.508124 4 C s 74 7.204557 3 C py
323 6.965017 12 H s 306 -6.918676 11 C py
159 6.582399 6 C s 104 -6.255310 4 C pz
Vector 74 Occ=0.000000D+00 E= 1.664152D-01
MO Center= 1.3D-01, -5.9D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.872791 3 C s 73 4.508312 3 C px
130 -3.861327 5 C s 104 -2.955245 4 C pz
75 2.939731 3 C pz 101 -2.861424 4 C s
43 -2.657204 2 C s 159 2.371578 6 C s
305 -2.351650 11 C px 74 1.609243 3 C py
Vector 75 Occ=0.000000D+00 E= 1.717011D-01
MO Center= 3.5D-01, -3.5D-01, -6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.196767 3 C s 130 -28.652943 5 C s
104 -16.015144 4 C pz 102 10.183777 4 C px
75 -10.048204 3 C pz 73 6.854573 3 C px
133 -6.688020 5 C pz 307 6.651683 11 C pz
132 -6.426656 5 C py 220 -5.720916 8 C pz
Vector 76 Occ=0.000000D+00 E= 1.790209D-01
MO Center= 1.1D-01, -9.7D-01, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
218 6.689096 8 C px 130 -6.043679 5 C s
43 5.276795 2 C s 160 -4.734064 6 C px
104 -4.700730 4 C pz 373 4.325416 17 H s
75 -4.040980 3 C pz 383 -3.916318 18 H s
305 -3.881981 11 C px 131 3.620873 5 C px
Vector 77 Occ=0.000000D+00 E= 1.841179D-01
MO Center= -3.6D-01, 6.0D-01, 6.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.447049 2 C s 130 -18.564102 5 C s
104 -12.251206 4 C pz 159 -11.281917 6 C s
75 -11.208483 3 C pz 133 -10.098278 5 C pz
72 8.927940 3 C s 102 7.374011 4 C px
73 6.771895 3 C px 333 6.449940 13 H s
Vector 78 Occ=0.000000D+00 E= 1.928393D-01
MO Center= -1.3D-01, 2.9D-03, 7.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.958781 3 C s 43 -23.889841 2 C s
130 -18.187616 5 C s 159 15.705376 6 C s
101 -14.990283 4 C s 74 9.961084 3 C py
46 7.852855 2 C pz 217 -6.618476 8 C s
162 4.566885 6 C pz 393 4.451767 19 H s
Vector 79 Occ=0.000000D+00 E= 1.955670D-01
MO Center= 4.2D-01, -3.5D-01, -7.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.814272 3 C s 130 -7.724223 5 C s
73 6.121753 3 C px 104 -5.662451 4 C pz
131 5.275899 5 C px 160 -4.833873 6 C px
218 4.790780 8 C px 305 -4.170415 11 C px
74 2.377847 3 C py 101 -2.072524 4 C s
Vector 80 Occ=0.000000D+00 E= 1.996014D-01
MO Center= 3.2D-02, 5.4D-01, 6.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.418142 3 C s 43 -21.810573 2 C s
159 15.316497 6 C s 101 -12.174205 4 C s
161 9.226743 6 C py 75 8.573097 3 C pz
130 -8.448108 5 C s 46 6.085306 2 C pz
217 -5.697037 8 C s 103 5.012391 4 C py
Vector 81 Occ=0.000000D+00 E= 2.055075D-01
MO Center= 5.9D-01, -9.7D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.958037 3 C s 130 -33.750437 5 C s
219 15.707887 8 C py 74 15.063954 3 C py
101 -14.003961 4 C s 133 -14.002889 5 C pz
104 -12.399640 4 C pz 162 11.167261 6 C pz
275 9.966627 10 C s 306 -9.222228 11 C py
Vector 82 Occ=0.000000D+00 E= 2.246273D-01
MO Center= -5.0D-02, -4.2D-01, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.916415 2 C s 159 -14.809427 6 C s
72 -11.065135 3 C s 132 -9.902862 5 C py
104 -9.574688 4 C pz 219 -7.703341 8 C py
46 -6.685427 2 C pz 102 6.305851 4 C px
130 -6.113686 5 C s 101 5.591730 4 C s
Vector 83 Occ=0.000000D+00 E= 2.357178D-01
MO Center= 8.7D-02, -1.7D-02, -7.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.294955 3 C s 130 -16.384606 5 C s
275 -10.623612 10 C s 104 -8.057945 4 C pz
219 -7.876042 8 C py 75 -6.921191 3 C pz
102 5.032250 4 C px 73 4.993264 3 C px
213 4.731418 8 C s 304 4.141076 11 C s
Vector 84 Occ=0.000000D+00 E= 2.432573D-01
MO Center= 5.4D-01, 1.6D-01, -9.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.506618 2 C s 75 -20.163713 3 C pz
130 -19.511095 5 C s 159 -19.324422 6 C s
133 -13.533153 5 C pz 73 11.336054 3 C px
104 -10.951640 4 C pz 101 10.881747 4 C s
132 -9.446610 5 C py 275 -7.881268 10 C s
Vector 85 Occ=0.000000D+00 E= 2.465433D-01
MO Center= -1.9D-01, 2.9D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -56.844035 5 C s 72 53.804253 3 C s
104 -29.824670 4 C pz 102 19.677351 4 C px
75 -18.044112 3 C pz 132 -15.636522 5 C py
43 14.358949 2 C s 133 -12.194041 5 C pz
101 -11.359255 4 C s 73 11.207871 3 C px
Vector 86 Occ=0.000000D+00 E= 2.530784D-01
MO Center= 3.8D-01, -8.4D-02, -5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -8.312382 8 C py 73 7.677621 3 C px
130 -7.602558 5 C s 132 -5.780346 5 C py
72 5.610086 3 C s 306 5.424798 11 C py
160 -5.206493 6 C px 43 5.067922 2 C s
159 -4.979666 6 C s 131 4.647372 5 C px
Vector 87 Occ=0.000000D+00 E= 2.554996D-01
MO Center= 1.8D-01, 2.3D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 14.100092 8 C py 306 -9.902086 11 C py
101 -6.088095 4 C s 103 -5.770013 4 C py
104 -5.251579 4 C pz 220 5.260836 8 C pz
74 4.762930 3 C py 393 -4.771291 19 H s
132 4.551876 5 C py 162 -4.296140 6 C pz
Vector 88 Occ=0.000000D+00 E= 2.612543D-01
MO Center= 3.8D-02, 4.4D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.223074 3 C s 43 -21.627107 2 C s
130 -18.842922 5 C s 159 18.721055 6 C s
101 -18.116748 4 C s 275 15.257088 10 C s
74 13.108371 3 C py 219 10.324913 8 C py
162 9.468138 6 C pz 161 8.509165 6 C py
Vector 89 Occ=0.000000D+00 E= 2.679730D-01
MO Center= -3.6D-01, 6.5D-01, 7.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 78.987782 2 C s 159 -51.674777 6 C s
72 -49.485554 3 C s 75 -33.681435 3 C pz
101 33.659053 4 C s 132 -19.982700 5 C py
73 18.654541 3 C px 46 -12.771376 2 C pz
104 -12.542308 4 C pz 161 -12.571257 6 C py
Vector 90 Occ=0.000000D+00 E= 2.750583D-01
MO Center= 6.3D-01, 1.2D-02, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.601954 2 C s 159 -22.187407 6 C s
75 -20.046368 3 C pz 130 -15.951984 5 C s
133 -15.423618 5 C pz 73 11.633622 3 C px
101 10.625223 4 C s 104 -9.941606 4 C pz
131 8.816783 5 C px 343 -6.546918 14 H s
Vector 91 Occ=0.000000D+00 E= 2.836518D-01
MO Center= -6.8D-01, 1.8D+00, 1.6D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.602234 5 C s 72 9.117783 3 C s
75 -5.825462 3 C pz 104 -4.981305 4 C pz
43 4.830445 2 C s 305 -4.520250 11 C px
73 4.185738 3 C px 218 4.143220 8 C px
219 -3.717491 8 C py 133 -3.591124 5 C pz
Vector 92 Occ=0.000000D+00 E= 2.892742D-01
MO Center= -6.0D-01, 3.0D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.211362 5 C s 43 -21.928869 2 C s
72 -20.618522 3 C s 75 19.585920 3 C pz
104 14.296230 4 C pz 132 12.755505 5 C py
159 12.535716 6 C s 73 -11.835324 3 C px
133 10.812766 5 C pz 219 10.439958 8 C py
Vector 93 Occ=0.000000D+00 E= 2.901004D-01
MO Center= 6.7D-02, 8.0D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.141701 3 C s 130 -21.537176 5 C s
275 -16.206417 10 C s 219 -15.949936 8 C py
104 -12.790928 4 C pz 220 -11.178634 8 C pz
75 -11.121585 3 C pz 133 -10.995251 5 C pz
307 9.869268 11 C pz 162 8.201151 6 C pz
Vector 94 Occ=0.000000D+00 E= 2.992104D-01
MO Center= 3.9D-02, -6.2D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 32.845382 5 C s 72 -23.621457 3 C s
75 20.798030 3 C pz 104 18.176997 4 C pz
43 -18.032289 2 C s 159 13.681736 6 C s
73 -12.543037 3 C px 275 -12.099715 10 C s
307 -11.689313 11 C pz 102 -10.999390 4 C px
Vector 95 Occ=0.000000D+00 E= 3.037795D-01
MO Center= 7.8D-02, 8.0D-02, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 27.159163 5 C s 43 -19.119731 2 C s
104 17.640769 4 C pz 132 17.158311 5 C py
72 -12.278452 3 C s 75 12.021940 3 C pz
102 -11.475899 4 C px 159 11.156188 6 C s
275 8.823048 10 C s 46 7.713767 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.149191D-01
MO Center= -1.9D-02, -1.8D+00, -6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.324494 3 C s 218 4.995926 8 C px
130 -4.564055 5 C s 160 -4.569440 6 C px
43 -3.714467 2 C s 101 -3.160476 4 C s
159 3.002642 6 C s 247 -2.843261 9 O px
74 2.598016 3 C py 220 2.360905 8 C pz
Vector 97 Occ=0.000000D+00 E= 3.263541D-01
MO Center= 1.6D-01, 4.1D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.452701 2 C s 159 -22.461384 6 C s
72 -20.936803 3 C s 75 -14.782423 3 C pz
101 13.131902 4 C s 133 -10.545080 5 C pz
161 -9.225122 6 C py 188 9.070638 7 O s
103 -8.761070 4 C py 73 8.562390 3 C px
Vector 98 Occ=0.000000D+00 E= 3.305475D-01
MO Center= -2.6D-01, 2.0D-01, 5.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 67.922262 3 C s 130 -47.633551 5 C s
104 -24.609183 4 C pz 101 -19.748123 4 C s
74 19.029606 3 C py 102 15.196238 4 C px
159 11.124487 6 C s 275 -10.532225 10 C s
161 9.321212 6 C py 43 -8.203838 2 C s
Vector 99 Occ=0.000000D+00 E= 3.408171D-01
MO Center= 1.2D-01, 4.8D-01, 9.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.510230 2 C s 103 6.313502 4 C py
133 -6.052955 5 C pz 246 -5.593432 9 O s
126 5.468879 5 C s 333 -4.697875 13 H s
343 -4.187154 14 H s 130 -4.060621 5 C s
307 -4.022956 11 C pz 217 3.860711 8 C s
Vector 100 Occ=0.000000D+00 E= 3.502733D-01
MO Center= 2.4D-01, -9.0D-01, -4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.387440 2 C s 219 -10.853765 8 C py
132 -10.340063 5 C py 159 -9.201831 6 C s
130 -8.516058 5 C s 306 8.004966 11 C py
104 -7.095061 4 C pz 103 6.635844 4 C py
74 -6.436891 3 C py 101 6.301489 4 C s
Vector 101 Occ=0.000000D+00 E= 3.599976D-01
MO Center= -3.7D-01, 5.4D-01, 8.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.863175 3 C s 43 -28.915996 2 C s
159 28.641661 6 C s 101 -21.862887 4 C s
74 19.212752 3 C py 130 -18.374671 5 C s
219 12.431301 8 C py 75 11.984022 3 C pz
217 -10.913901 8 C s 188 -10.169249 7 O s
Vector 102 Occ=0.000000D+00 E= 3.606614D-01
MO Center= -2.8D-01, -3.4D-01, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.997063 3 C s 306 -14.583662 11 C py
74 12.820401 3 C py 103 -11.931195 4 C py
393 -9.082686 19 H s 130 -8.598152 5 C s
333 8.450047 13 H s 101 -7.398516 4 C s
132 7.382759 5 C py 343 -6.926469 14 H s
Vector 103 Occ=0.000000D+00 E= 3.648222D-01
MO Center= -6.1D-02, 2.6D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -10.761972 5 C s 72 10.399209 3 C s
104 -8.018821 4 C pz 75 -7.633539 3 C pz
43 7.180539 2 C s 307 6.961610 11 C pz
246 -5.836015 9 O s 393 -5.103505 19 H s
220 -4.782787 8 C pz 305 -4.743226 11 C px
Vector 104 Occ=0.000000D+00 E= 3.730174D-01
MO Center= 1.6D-01, 3.7D-02, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.574103 2 C s 159 -32.825138 6 C s
72 -26.480716 3 C s 75 -20.052651 3 C pz
101 18.138871 4 C s 162 -13.188668 6 C pz
104 -11.239257 4 C pz 73 11.078335 3 C px
130 -11.070287 5 C s 132 -10.217132 5 C py
Vector 105 Occ=0.000000D+00 E= 3.859098D-01
MO Center= -4.1D-01, 1.3D+00, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.959702 3 C s 43 -14.832465 2 C s
159 14.557731 6 C s 74 12.463819 3 C py
101 -11.835013 4 C s 130 -8.836561 5 C s
162 7.782340 6 C pz 75 7.672971 3 C pz
306 -6.275097 11 C py 219 6.186246 8 C py
Vector 106 Occ=0.000000D+00 E= 3.901455D-01
MO Center= -7.5D-02, -4.9D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.225567 3 C s 130 -24.219939 5 C s
74 10.621436 3 C py 104 -9.338252 4 C pz
103 8.156120 4 C py 101 -7.604452 4 C s
102 6.676166 4 C px 188 6.535558 7 O s
159 6.101593 6 C s 162 6.043165 6 C pz
Vector 107 Occ=0.000000D+00 E= 4.113995D-01
MO Center= 1.2D-01, -6.5D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.468819 3 C s 219 13.324736 8 C py
159 10.346867 6 C s 275 9.376244 10 C s
101 -9.255079 4 C s 306 -8.372978 11 C py
74 7.892763 3 C py 43 -6.293373 2 C s
220 5.822908 8 C pz 130 -5.650666 5 C s
Vector 108 Occ=0.000000D+00 E= 4.321081D-01
MO Center= 3.1D-01, -2.8D+00, -1.3D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.630605 5 C s 219 -2.569583 8 C py
160 -2.358135 6 C px 218 2.275893 8 C px
43 -2.260304 2 C s 372 1.980720 17 H s
72 -1.844569 3 C s 276 -1.808447 10 C px
133 1.616365 5 C pz 306 1.615853 11 C py
Vector 109 Occ=0.000000D+00 E= 4.378470D-01
MO Center= -1.9D-01, 8.2D-01, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -15.515601 3 C pz 43 15.077813 2 C s
130 -15.015515 5 C s 159 -13.268359 6 C s
104 -9.313972 4 C pz 300 -8.511360 11 C s
73 8.391363 3 C px 306 7.090340 11 C py
133 -6.973711 5 C pz 307 6.952729 11 C pz
Vector 110 Occ=0.000000D+00 E= 4.473221D-01
MO Center= 1.6D-01, 2.7D-01, -9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.375225 2 C s 159 -23.074287 6 C s
75 -17.027407 3 C pz 72 -13.604810 3 C s
101 12.509115 4 C s 188 11.308927 7 O s
73 9.601334 3 C px 130 -8.655798 5 C s
133 -7.809056 5 C pz 97 -7.677183 4 C s
Vector 111 Occ=0.000000D+00 E= 4.634310D-01
MO Center= -6.6D-02, 1.3D+00, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.820381 3 C s 130 -20.112481 5 C s
101 -9.644400 4 C s 104 -6.750785 4 C pz
43 -6.261807 2 C s 219 6.139191 8 C py
275 5.823928 10 C s 74 5.792711 3 C py
300 -5.251712 11 C s 14 5.077090 1 O s
Vector 112 Occ=0.000000D+00 E= 4.754103D-01
MO Center= 1.7D-01, 7.5D-01, -5.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.856326 5 C s 43 -2.300209 2 C s
72 -1.644368 3 C s 155 1.520440 6 C s
159 1.517259 6 C s 73 -1.470137 3 C px
104 1.383010 4 C pz 75 1.244572 3 C pz
133 1.182318 5 C pz 97 1.077199 4 C s
Vector 113 Occ=0.000000D+00 E= 4.858210D-01
MO Center= 3.8D-02, 1.3D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.936855 2 C s 159 -15.097364 6 C s
72 -13.201885 3 C s 75 -9.379883 3 C pz
219 7.462231 8 C py 39 7.117901 2 C s
101 6.097129 4 C s 130 -5.783566 5 C s
73 5.285265 3 C px 188 5.057990 7 O s
Vector 114 Occ=0.000000D+00 E= 4.888592D-01
MO Center= -1.4D-01, -1.8D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.872920 2 C s 159 -10.094075 6 C s
75 -7.662891 3 C pz 101 7.676553 4 C s
72 -4.721188 3 C s 219 -4.682031 8 C py
132 -4.208603 5 C py 73 4.183004 3 C px
130 -3.998845 5 C s 126 3.551242 5 C s
Vector 115 Occ=0.000000D+00 E= 5.023369D-01
MO Center= 2.2D-02, -7.7D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.543656 2 C s 159 -7.978351 6 C s
75 -5.800767 3 C pz 72 -5.611586 3 C s
101 5.231688 4 C s 73 3.941332 3 C px
213 3.137626 8 C s 130 -2.975265 5 C s
300 -2.989227 11 C s 133 -2.795825 5 C pz
center of mass
--------------
x = -0.01702736 y = 0.08376846 z = 0.06256131
moments of inertia (a.u.)
------------------
3029.587573690835 321.410652635748 642.190607830855
321.410652635748 1635.546322980209 -935.293691439116
642.190607830855 -935.293691439116 2091.296437368108
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.725889 0.174193 0.174193 0.377502
1 0 1 0 -0.943115 -1.227732 -1.227732 1.512349
1 0 0 1 -1.502279 -0.992382 -0.992382 0.482484
2 2 0 0 -47.312046 -120.021421 -120.021421 192.730797
2 1 1 0 4.039040 83.861870 83.861870 -163.684699
2 1 0 1 -2.164872 173.014633 173.014633 -348.194138
2 0 2 0 -51.511135 -503.688601 -503.688601 955.866067
2 0 1 1 -6.746049 -250.209388 -250.209388 493.672728
2 0 0 2 -46.732861 -372.696734 -372.696734 698.660607
Line search:
step= 1.00 grad=-9.8D-06 hess= 2.5D-07 energy= -535.490370 mode=restrict
new step= 4.00 predicted energy= -535.490396
--------
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 -1.19985514 2.74649594 2.59275570
2 C 6.0000 -1.16757728 1.57166880 2.30118345
3 C 6.0000 -0.51631273 1.01788670 1.10130964
4 C 6.0000 0.13449310 1.84658981 0.18397673
5 C 6.0000 0.73020605 1.28028244 -0.92313205
6 C 6.0000 0.69989469 -0.10018824 -1.14856220
7 O 8.0000 1.31409228 -0.63657330 -2.24965569
8 C 6.0000 0.04261571 -0.94370736 -0.23553330
9 O 8.0000 -0.08088287 -2.29866631 -0.29200427
10 C 6.0000 0.35273697 -3.07534002 -1.41319427
11 C 6.0000 -0.55267701 -0.35495855 0.87782768
12 H 1.0000 -1.65035589 0.81986356 2.95585354
13 H 1.0000 0.16176419 2.91220399 0.35611314
14 H 1.0000 1.24392714 1.90466395 -1.64532830
15 H 1.0000 1.70728612 0.07331750 -2.76514923
16 H 1.0000 0.07369528 -4.09500258 -1.16407835
17 H 1.0000 1.42880569 -3.01081180 -1.55395530
18 H 1.0000 -0.15228959 -2.76922442 -2.32752211
19 H 1.0000 -1.05506321 -1.00906049 1.57833606
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.1188151623
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.6895248787 1.4539587011 0.5788031158
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.68961E-07
Largest S eigenvalue : 7.30989E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
5.69D-07 1.26D-06 3.50D-06 5.26D-06 7.31D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 443.4
Time prior to 1st pass: 443.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4900916412 -1.12D+03 1.81D-04 1.59D-03 448.4
d= 0,ls=0.0,diis 2 -535.4903857143 -2.94D-04 1.58D-05 1.74D-05 453.4
d= 0,ls=0.0,diis 3 -535.4903884786 -2.76D-06 5.91D-06 6.12D-06 458.3
d= 0,ls=0.0,diis 4 -535.4903889255 -4.47D-07 2.51D-06 2.33D-06 463.3
Total DFT energy = -535.490388925473
One electron energy = -1880.584860938734
Coulomb energy = 836.216913435281
Exchange-Corr. energy = -72.241256584340
Nuclear repulsion energy = 581.118815162321
Numeric. integr. density = 79.999981119009
Total iterative time = 19.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019186D+01
MO Center= 7.6D-02, 1.8D+00, 2.7D-01, r^2= 1.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.538375 4 C s 89 0.431196 4 C s
59 -0.169848 3 C s
Vector 12 Occ=2.000000D+00 E=-1.096412D+00
MO Center= 1.0D+00, -7.1D-01, -1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.458251 7 O s 184 0.313305 7 O s
238 0.201261 9 O s 176 -0.155591 7 O s
Vector 13 Occ=2.000000D+00 E=-1.072550D+00
MO Center= 2.2D-01, -1.9D+00, -7.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.462806 9 O s 242 0.322102 9 O s
180 -0.218671 7 O s 184 -0.177207 7 O s
213 0.161803 8 C s 234 -0.156375 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046793D+00
MO Center= -1.2D+00, 2.4D+00, 2.5D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483022 1 O s 10 0.315751 1 O s
35 0.214485 2 C s 2 -0.164855 1 O s
Vector 15 Occ=2.000000D+00 E=-8.777157D-01
MO Center= 4.0D-02, 4.3D-01, 5.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221541 3 C s 296 0.217585 11 C s
93 0.207712 4 C s 122 0.197487 5 C s
209 0.175025 8 C s 151 0.172716 6 C s
Vector 16 Occ=2.000000D+00 E=-7.815348D-01
MO Center= 1.1D-01, -4.2D-01, -2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.264968 8 C s 93 -0.236043 4 C s
267 -0.201350 10 C s 122 -0.186015 5 C s
296 0.159213 11 C s
Vector 17 Occ=2.000000D+00 E=-7.776614D-01
MO Center= 4.7D-03, 5.6D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.264835 3 C s 151 -0.246406 6 C s
122 -0.223632 5 C s 296 0.188121 11 C s
Vector 18 Occ=2.000000D+00 E=-7.125925D-01
MO Center= 3.2D-01, -1.5D+00, -9.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.328731 10 C s 93 -0.173452 4 C s
151 0.159050 6 C s
Vector 19 Occ=2.000000D+00 E=-6.656384D-01
MO Center= 2.4D-03, -8.1D-02, -2.4D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.220085 11 C s 35 0.202480 2 C s
151 0.173564 6 C s
Vector 20 Occ=2.000000D+00 E=-6.441631D-01
MO Center= 6.5D-02, 7.5D-01, 7.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229506 4 C s 35 -0.187712 2 C s
122 -0.186957 5 C s
Vector 21 Occ=2.000000D+00 E=-5.806161D-01
MO Center= -1.6D-01, -3.1D-01, 1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.218513 2 C s 209 0.162586 8 C s
Vector 22 Occ=2.000000D+00 E=-5.739478D-01
MO Center= 5.9D-01, -7.5D-02, -9.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.204489 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.340116D-01
MO Center= -9.9D-02, 1.0D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.123831 9 O py 38 0.120717 2 C pz
321 0.112335 12 H s
Vector 24 Occ=2.000000D+00 E=-5.090054D-01
MO Center= -6.3D-02, -5.2D-01, -6.3D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.160141 9 O py
Vector 25 Occ=2.000000D+00 E=-4.915708D-01
MO Center= -7.8D-02, 6.6D-01, 2.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.174957 3 C s 130 -0.153460 5 C s
Vector 26 Occ=2.000000D+00 E=-4.821139D-01
MO Center= 3.1D-01, -2.1D+00, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.186692 9 O px 268 0.183651 10 C px
243 0.160182 9 O px
Vector 27 Occ=2.000000D+00 E=-4.588690D-01
MO Center= -5.2D-02, 7.1D-01, 2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.137226 6 C s 182 0.132031 7 O py
299 0.126894 11 C pz 184 -0.125566 7 O s
Vector 28 Occ=2.000000D+00 E=-4.490693D-01
MO Center= -1.0D-01, 5.7D-01, 3.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.133873 7 O py 391 -0.121696 19 H s
Vector 29 Occ=2.000000D+00 E=-4.441803D-01
MO Center= -1.9D-01, -6.1D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 -0.184529 10 C py 8 0.177255 1 O py
10 0.158920 1 O s
Vector 30 Occ=2.000000D+00 E=-4.332701D-01
MO Center= 6.3D-01, -6.7D-01, -1.2D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.204456 7 O px 185 0.178876 7 O px
152 0.152990 6 C px
Vector 31 Occ=2.000000D+00 E=-4.214311D-01
MO Center= -1.4D-01, 1.2D-01, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.228618 3 C s 8 -0.192439 1 O py
182 0.171351 7 O py
Vector 32 Occ=2.000000D+00 E=-4.061507D-01
MO Center= -6.4D-01, 1.5D+00, 1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.217513 1 O px 36 0.186450 2 C px
11 0.180415 1 O px
Vector 33 Occ=2.000000D+00 E=-3.946017D-01
MO Center= 2.5D-01, 2.7D-01, -3.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.188527 7 O py 186 0.154959 7 O py
96 -0.152762 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.841010D-01
MO Center= -3.5D-02, 6.1D-01, 1.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.194902 4 C py 66 -0.171877 3 C py
298 0.163062 11 C py
Vector 35 Occ=2.000000D+00 E=-3.722847D-01
MO Center= 1.2D-01, -8.5D-01, -4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.167819 7 O px 239 -0.155080 9 O px
185 0.153806 7 O px
Vector 36 Occ=2.000000D+00 E=-3.432108D-01
MO Center= 1.7D-01, -1.9D+00, -6.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.221430 9 O pz 245 0.204447 9 O pz
242 0.163382 9 O s 237 0.152947 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.331425D-01
MO Center= 4.5D-02, 8.3D-02, -3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.200910 9 O px 243 0.187070 9 O px
94 -0.153228 4 C px
Vector 38 Occ=2.000000D+00 E=-2.651262D-01
MO Center= 5.8D-02, 4.9D-01, 3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.191066 5 C px 297 -0.182668 11 C px
127 0.164835 5 C px 301 -0.156636 11 C px
Vector 39 Occ=2.000000D+00 E=-2.616164D-01
MO Center= -1.2D+00, 2.2D+00, 2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.320359 1 O pz 13 0.298894 1 O pz
5 0.221857 1 O pz 7 -0.196921 1 O px
11 -0.182587 1 O px 43 0.183149 2 C s
322 -0.166502 12 H s
Vector 40 Occ=2.000000D+00 E=-2.323245D-01
MO Center= 1.6D-01, -3.3D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.198004 9 O px 243 0.194073 9 O px
210 -0.156885 8 C px
Vector 41 Occ=0.000000D+00 E=-6.640115D-02
MO Center= -5.4D-01, 1.2D+00, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.276369 2 C px 156 0.215242 6 C px
36 0.203514 2 C px 11 -0.202329 1 O px
102 -0.191422 4 C px 7 -0.187202 1 O px
73 0.180883 3 C px 42 0.164337 2 C pz
152 0.159242 6 C px 301 -0.155224 11 C px
Vector 42 Occ=0.000000D+00 E=-2.893895D-02
MO Center= 1.1D-01, 5.0D-01, -5.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 0.472004 11 C px 131 0.467005 5 C px
218 -0.349976 8 C px 102 -0.329323 4 C px
307 0.294463 11 C pz 133 0.286629 5 C pz
127 0.283948 5 C px 220 -0.271514 8 C pz
214 -0.251131 8 C px 301 0.246368 11 C px
Vector 43 Occ=0.000000D+00 E=-2.439966D-02
MO Center= 1.8D+00, 3.7D-01, -3.0D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.808666 10 C s 343 -1.733995 14 H s
43 1.453061 2 C s 133 -1.142009 5 C pz
353 -1.089195 15 H s 75 -1.056396 3 C pz
219 0.836561 8 C py 131 0.780361 5 C px
73 0.644551 3 C px 383 -0.593885 18 H s
Vector 44 Occ=0.000000D+00 E=-3.038052D-03
MO Center= 2.4D-01, -2.6D+00, -1.3D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.501242 10 C s 43 2.230316 2 C s
393 -1.641127 19 H s 363 -1.405478 16 H s
383 -1.343723 18 H s 130 -1.259657 5 C s
343 1.235150 14 H s 373 -1.206805 17 H s
75 -1.125790 3 C pz 159 -1.094711 6 C s
Vector 45 Occ=0.000000D+00 E= 5.757336D-03
MO Center= -5.3D-01, 4.4D-01, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.368191 3 C s 343 -2.329637 14 H s
43 2.185433 2 C s 393 -2.122879 19 H s
323 -2.053575 12 H s 133 -1.977791 5 C pz
306 -1.534733 11 C py 75 -1.456802 3 C pz
162 1.374708 6 C pz 130 -1.355122 5 C s
Vector 46 Occ=0.000000D+00 E= 1.653197D-02
MO Center= 2.8D-01, 2.8D-01, -5.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.870062 10 C s 130 2.852202 5 C s
333 -2.390290 13 H s 43 -2.102612 2 C s
393 1.920826 19 H s 72 -1.894996 3 C s
343 -1.828158 14 H s 104 1.505004 4 C pz
103 1.481224 4 C py 306 1.236398 11 C py
Vector 47 Occ=0.000000D+00 E= 2.215383D-02
MO Center= 2.2D-01, -8.8D-01, -8.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 2.420004 18 H s 373 -2.176550 17 H s
72 -0.859759 3 C s 130 0.794952 5 C s
363 -0.664906 16 H s 75 0.641278 3 C pz
276 0.597082 10 C px 73 0.559305 3 C px
275 0.542762 10 C s 278 0.515983 10 C pz
Vector 48 Occ=0.000000D+00 E= 2.695311D-02
MO Center= -3.0D-01, -1.7D+00, 9.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.672337 3 C s 130 -4.136769 5 C s
43 -3.528300 2 C s 323 2.945151 12 H s
101 -2.398541 4 C s 104 -1.993997 4 C pz
162 2.002100 6 C pz 275 -1.899501 10 C s
393 -1.760316 19 H s 159 1.679256 6 C s
Vector 49 Occ=0.000000D+00 E= 2.858268D-02
MO Center= 1.3D-01, -1.6D+00, -4.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.080386 5 C s 363 -3.854765 16 H s
103 -2.732911 4 C py 333 2.670857 13 H s
72 -2.401165 3 C s 275 -2.374976 10 C s
277 -2.333303 10 C py 373 1.990972 17 H s
383 1.878355 18 H s 43 -1.782792 2 C s
Vector 50 Occ=0.000000D+00 E= 3.836028D-02
MO Center= 1.0D-01, -8.3D-01, -5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -2.425479 18 H s 373 2.283513 17 H s
75 0.891889 3 C pz 73 0.744279 3 C px
44 -0.695598 2 C px 43 -0.616245 2 C s
102 -0.614722 4 C px 276 -0.584796 10 C px
159 0.444272 6 C s 333 0.381129 13 H s
Vector 51 Occ=0.000000D+00 E= 4.718928D-02
MO Center= -2.1D-01, 4.4D-01, 5.9D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.187605 3 C s 343 -4.043433 14 H s
333 3.416744 13 H s 393 -3.265157 19 H s
363 3.206728 16 H s 103 -2.539376 4 C py
130 -2.369570 5 C s 133 -2.219176 5 C pz
373 -2.113831 17 H s 307 1.976506 11 C pz
Vector 52 Occ=0.000000D+00 E= 5.766341D-02
MO Center= -3.1D-02, 6.4D-01, 2.5D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.651520 14 H s 333 -4.768276 13 H s
132 -4.643753 5 C py 393 -4.131462 19 H s
323 3.458056 12 H s 75 -3.248693 3 C pz
103 3.161536 4 C py 101 3.098012 4 C s
130 -2.918182 5 C s 219 -2.865932 8 C py
Vector 53 Occ=0.000000D+00 E= 6.040518D-02
MO Center= -4.4D-01, 4.1D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.134810 3 C px 373 1.784113 17 H s
72 1.744476 3 C s 130 -1.628499 5 C s
305 -1.574928 11 C px 104 -1.423064 4 C pz
383 -1.140025 18 H s 276 -1.035379 10 C px
393 -0.927298 19 H s 44 -0.869732 2 C px
Vector 54 Occ=0.000000D+00 E= 6.744366D-02
MO Center= 6.6D-02, -4.4D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.230392 3 C s 130 -9.867555 5 C s
43 -8.405269 2 C s 101 -7.189951 4 C s
159 5.465743 6 C s 74 4.148932 3 C py
104 -3.190889 4 C pz 217 -3.094919 8 C s
219 2.665006 8 C py 393 -2.519401 19 H s
Vector 55 Occ=0.000000D+00 E= 6.965371D-02
MO Center= 1.8D-01, 1.4D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.244808 3 C s 130 -2.495026 5 C s
131 1.364372 5 C px 276 -1.292655 10 C px
305 -1.211216 11 C px 104 -1.029570 4 C pz
373 1.002876 17 H s 101 -0.957566 4 C s
73 0.922139 3 C px 43 -0.748198 2 C s
Vector 56 Occ=0.000000D+00 E= 8.353901D-02
MO Center= 1.8D+00, 6.5D-01, -2.8D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.626312 2 C s 75 -13.753480 3 C pz
159 -13.075133 6 C s 133 -10.118273 5 C pz
101 9.423317 4 C s 73 7.972321 3 C px
130 -6.755916 5 C s 343 -5.908799 14 H s
131 5.756512 5 C px 217 5.112431 8 C s
Vector 57 Occ=0.000000D+00 E= 8.705484D-02
MO Center= -2.5D-01, 1.1D+00, 7.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.232804 2 C s 159 -6.054858 6 C s
101 5.120265 4 C s 72 -4.355555 3 C s
333 -4.014239 13 H s 306 3.465782 11 C py
74 -3.340856 3 C py 75 -3.059220 3 C pz
132 -3.030292 5 C py 219 -3.006950 8 C py
Vector 58 Occ=0.000000D+00 E= 9.545602D-02
MO Center= -9.2D-02, -1.3D+00, -3.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 3.615601 17 H s 383 -3.548033 18 H s
276 -2.866832 10 C px 133 -1.341231 5 C pz
160 1.234333 6 C px 219 1.214270 8 C py
278 -1.131082 10 C pz 75 -1.101156 3 C pz
43 1.019473 2 C s 131 -0.975495 5 C px
Vector 59 Occ=0.000000D+00 E= 1.050008D-01
MO Center= -5.4D-02, -2.0D-01, 4.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.287275 2 C s 130 -8.689607 5 C s
75 -8.431861 3 C pz 133 -7.527637 5 C pz
159 -7.258940 6 C s 393 -6.807251 19 H s
306 -5.626661 11 C py 343 -5.566192 14 H s
219 5.098926 8 C py 73 4.831586 3 C px
Vector 60 Occ=0.000000D+00 E= 1.071167D-01
MO Center= 4.1D-02, -1.8D-01, -2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.462513 2 C s 130 -4.906603 5 C s
75 -4.424636 3 C pz 275 -4.351963 10 C s
133 -4.144479 5 C pz 159 -3.974782 6 C s
73 3.853005 3 C px 393 -3.664802 19 H s
104 -3.428880 4 C pz 162 3.047437 6 C pz
Vector 61 Occ=0.000000D+00 E= 1.114483D-01
MO Center= 4.5D-01, -4.5D-01, -9.3D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.687737 2 C s 72 -10.949068 3 C s
159 -10.971933 6 C s 275 7.565057 10 C s
75 -6.654970 3 C pz 101 5.868746 4 C s
132 -4.922632 5 C py 393 -4.527888 19 H s
161 -4.447006 6 C py 343 4.354590 14 H s
Vector 62 Occ=0.000000D+00 E= 1.140109D-01
MO Center= -3.0D-01, -9.0D-01, 2.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 12.223484 10 C s 72 10.176030 3 C s
159 7.968368 6 C s 43 -6.840670 2 C s
219 5.875957 8 C py 132 4.434714 5 C py
46 4.354258 2 C pz 74 4.178921 3 C py
323 -4.053556 12 H s 101 -3.548716 4 C s
Vector 63 Occ=0.000000D+00 E= 1.167415D-01
MO Center= 2.7D-01, 2.6D-01, -5.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.262828 10 C s 219 8.541705 8 C py
307 -5.539828 11 C pz 220 5.185579 8 C pz
277 4.722043 10 C py 75 4.529990 3 C pz
101 -4.201215 4 C s 132 4.109212 5 C py
333 -3.673596 13 H s 159 3.462498 6 C s
Vector 64 Occ=0.000000D+00 E= 1.233285D-01
MO Center= -1.6D-01, -5.6D-01, -3.6D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.412045 3 C s 43 -22.743919 2 C s
159 15.616422 6 C s 130 -12.261840 5 C s
101 -10.381261 4 C s 219 -10.070302 8 C py
162 7.027903 6 C pz 161 5.738074 6 C py
46 5.422154 2 C pz 74 5.034579 3 C py
Vector 65 Occ=0.000000D+00 E= 1.291492D-01
MO Center= -3.6D-01, -1.3D+00, 3.9D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.137866 3 C s 130 -11.532512 5 C s
43 6.870946 2 C s 275 -6.166173 10 C s
323 -5.299164 12 H s 74 4.974412 3 C py
104 -4.689638 4 C pz 306 -4.483274 11 C py
75 -4.046213 3 C pz 133 -3.860089 5 C pz
Vector 66 Occ=0.000000D+00 E= 1.306477D-01
MO Center= -1.9D-01, 7.0D-01, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.052091 3 C s 130 -4.314577 5 C s
104 -2.804075 4 C pz 131 2.293963 5 C px
74 2.105763 3 C py 373 -2.008340 17 H s
323 -1.998244 12 H s 276 1.963761 10 C px
46 1.818504 2 C pz 383 1.804022 18 H s
Vector 67 Occ=0.000000D+00 E= 1.387449D-01
MO Center= -7.8D-02, -1.8D+00, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.916270 3 C s 363 -7.451595 16 H s
159 5.786776 6 C s 74 5.397160 3 C py
277 -5.145959 10 C py 43 -4.413988 2 C s
101 -3.245271 4 C s 383 3.237800 18 H s
306 -3.057536 11 C py 373 3.021289 17 H s
Vector 68 Occ=0.000000D+00 E= 1.421662D-01
MO Center= -2.3D-01, -1.5D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.412931 2 C s 72 -4.309425 3 C s
159 -3.328930 6 C s 75 -3.239222 3 C pz
307 3.122466 11 C pz 305 2.822290 11 C px
220 -2.771901 8 C pz 383 -2.772755 18 H s
101 2.563533 4 C s 373 2.570937 17 H s
Vector 69 Occ=0.000000D+00 E= 1.458838D-01
MO Center= -6.1D-01, -2.6D-01, 9.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.730155 2 C s 159 -11.581285 6 C s
75 -9.498798 3 C pz 130 -8.264367 5 C s
104 -8.031944 4 C pz 101 7.877900 4 C s
46 -7.618463 2 C pz 132 -7.015232 5 C py
323 6.837357 12 H s 73 6.329969 3 C px
Vector 70 Occ=0.000000D+00 E= 1.496608D-01
MO Center= 6.4D-02, 1.3D+00, 6.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.587046 2 C s 103 9.007583 4 C py
72 -8.430698 3 C s 159 -8.359142 6 C s
333 -8.151218 13 H s 101 7.962387 4 C s
132 -6.752928 5 C py 75 -5.040916 3 C pz
323 -3.752255 12 H s 162 3.620486 6 C pz
Vector 71 Occ=0.000000D+00 E= 1.551959D-01
MO Center= 6.2D-01, 1.1D+00, -5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.543060 4 C py 343 8.346924 14 H s
130 -8.117643 5 C s 132 -7.775374 5 C py
333 -7.199390 13 H s 43 6.320386 2 C s
275 -5.192877 10 C s 102 5.069287 4 C px
160 4.728218 6 C px 162 -4.459442 6 C pz
Vector 72 Occ=0.000000D+00 E= 1.605839D-01
MO Center= 1.5D-01, 2.5D-01, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.860634 3 C s 133 5.173876 5 C pz
43 -5.128934 2 C s 220 4.671835 8 C pz
343 4.678941 14 H s 162 -4.444583 6 C pz
75 4.305912 3 C pz 130 -4.276907 5 C s
159 4.078962 6 C s 101 -3.712884 4 C s
Vector 73 Occ=0.000000D+00 E= 1.623362D-01
MO Center= -7.0D-01, -8.2D-01, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.254445 3 C s 130 -14.974181 5 C s
393 -10.317100 19 H s 43 -8.228337 2 C s
101 -8.136326 4 C s 74 7.168816 3 C py
306 -6.792712 11 C py 323 6.785721 12 H s
104 -6.206170 4 C pz 159 6.091306 6 C s
Vector 74 Occ=0.000000D+00 E= 1.665064D-01
MO Center= 1.5D-01, -5.7D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.334563 3 C s 130 -4.571946 5 C s
73 4.443079 3 C px 101 -3.467753 4 C s
43 -3.281083 2 C s 104 -3.246880 4 C pz
75 3.149708 3 C pz 159 2.913417 6 C s
305 -2.242914 11 C px 74 2.036596 3 C py
Vector 75 Occ=0.000000D+00 E= 1.715896D-01
MO Center= 3.4D-01, -3.7D-01, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.704173 3 C s 130 -27.865414 5 C s
104 -15.517222 4 C pz 102 9.833319 4 C px
75 -9.445117 3 C pz 73 6.690769 3 C px
307 6.570926 11 C pz 133 -6.334038 5 C pz
132 -6.218035 5 C py 220 -5.602436 8 C pz
Vector 76 Occ=0.000000D+00 E= 1.792033D-01
MO Center= 1.6D-01, -9.7D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.745719 5 C s 43 -7.488272 2 C s
218 -6.851126 8 C px 104 6.481601 4 C pz
75 5.462431 3 C pz 72 -5.226950 3 C s
160 4.837430 6 C px 373 -4.394799 17 H s
159 4.323959 6 C s 131 -4.077040 5 C px
Vector 77 Occ=0.000000D+00 E= 1.841187D-01
MO Center= -3.8D-01, 5.9D-01, 6.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.954045 2 C s 130 -17.909289 5 C s
104 -11.767352 4 C pz 75 -10.962950 3 C pz
159 -10.971101 6 C s 133 -9.954594 5 C pz
72 8.582581 3 C s 102 7.326708 4 C px
73 6.460525 3 C px 333 6.451311 13 H s
Vector 78 Occ=0.000000D+00 E= 1.927380D-01
MO Center= -1.1D-01, 8.0D-03, -2.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.562452 3 C s 43 -23.927091 2 C s
130 -16.497309 5 C s 159 15.466846 6 C s
101 -14.313756 4 C s 74 9.360458 3 C py
46 7.714608 2 C pz 217 -6.193907 8 C s
162 4.530490 6 C pz 393 4.315011 19 H s
Vector 79 Occ=0.000000D+00 E= 1.959363D-01
MO Center= 3.9D-01, -3.6D-01, -6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.859555 3 C s 130 -12.374154 5 C s
104 -7.126306 4 C pz 73 6.635987 3 C px
131 5.607010 5 C px 160 -5.161230 6 C px
218 5.113115 8 C px 74 4.374774 3 C py
305 -4.300428 11 C px 101 -4.185413 4 C s
Vector 80 Occ=0.000000D+00 E= 1.996712D-01
MO Center= 4.1D-02, 5.4D-01, 5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.685065 3 C s 43 -21.746117 2 C s
159 15.212024 6 C s 101 -12.202235 4 C s
161 9.295790 6 C py 130 -8.898980 5 C s
75 8.453858 3 C pz 46 6.114264 2 C pz
217 -5.516788 8 C s 103 4.978188 4 C py
Vector 81 Occ=0.000000D+00 E= 2.056395D-01
MO Center= 5.8D-01, -9.7D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.724708 3 C s 130 -33.771516 5 C s
219 15.754788 8 C py 74 15.079634 3 C py
133 -14.090098 5 C pz 101 -13.886687 4 C s
104 -12.333794 4 C pz 162 11.175466 6 C pz
275 10.016620 10 C s 75 -9.202889 3 C pz
Vector 82 Occ=0.000000D+00 E= 2.245823D-01
MO Center= -6.7D-02, -4.1D-01, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.355004 2 C s 159 -15.075795 6 C s
72 -11.362836 3 C s 132 -9.992386 5 C py
104 -9.580880 4 C pz 219 -7.768559 8 C py
46 -6.793651 2 C pz 102 6.337042 4 C px
130 -6.038142 5 C s 101 5.778556 4 C s
Vector 83 Occ=0.000000D+00 E= 2.359224D-01
MO Center= 9.5D-02, -2.6D-02, -7.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.242188 3 C s 130 -16.287486 5 C s
275 -10.544584 10 C s 104 -8.039093 4 C pz
219 -7.893994 8 C py 75 -6.746659 3 C pz
73 4.966391 3 C px 102 4.988386 4 C px
213 4.750812 8 C s 304 4.113512 11 C s
Vector 84 Occ=0.000000D+00 E= 2.433262D-01
MO Center= 5.4D-01, 2.7D-01, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.177114 2 C s 130 -23.056799 5 C s
75 -21.331217 3 C pz 159 -19.360800 6 C s
133 -14.325883 5 C pz 104 -12.787506 4 C pz
73 12.037042 3 C px 132 -10.375046 5 C py
101 10.042921 4 C s 102 8.747200 4 C px
Vector 85 Occ=0.000000D+00 E= 2.464914D-01
MO Center= -2.0D-01, 2.0D-01, 3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -55.291694 5 C s 72 53.088709 3 C s
104 -28.944625 4 C pz 102 19.286969 4 C px
75 -16.744913 3 C pz 132 -14.899594 5 C py
43 12.651641 2 C s 101 -12.016612 4 C s
74 11.367444 3 C py 133 -11.287906 5 C pz
Vector 86 Occ=0.000000D+00 E= 2.531811D-01
MO Center= 3.6D-01, -9.2D-02, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.982093 5 C s 219 7.916728 8 C py
72 -7.841957 3 C s 73 -7.727696 3 C px
132 5.638086 5 C py 104 5.517965 4 C pz
160 5.207306 6 C px 306 -5.013426 11 C py
131 -4.746643 5 C px 43 -4.245725 2 C s
Vector 87 Occ=0.000000D+00 E= 2.554919D-01
MO Center= 2.0D-01, 2.3D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 14.527612 8 C py 306 -10.191689 11 C py
101 -6.263275 4 C s 103 -6.000364 4 C py
220 5.370037 8 C pz 132 5.000269 5 C py
393 -4.890214 19 H s 74 4.832824 3 C py
104 -4.736842 4 C pz 75 4.576191 3 C pz
Vector 88 Occ=0.000000D+00 E= 2.613785D-01
MO Center= 5.3D-02, 4.4D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.185909 3 C s 43 -22.146011 2 C s
159 18.960610 6 C s 130 -18.696400 5 C s
101 -18.159950 4 C s 275 15.155560 10 C s
74 13.146927 3 C py 219 10.152804 8 C py
162 9.451099 6 C pz 161 8.638614 6 C py
Vector 89 Occ=0.000000D+00 E= 2.681767D-01
MO Center= -3.7D-01, 6.7D-01, 7.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 79.308679 2 C s 159 -51.700914 6 C s
72 -49.075030 3 C s 75 -33.921849 3 C pz
101 33.710840 4 C s 132 -20.247002 5 C py
73 19.006976 3 C px 46 -12.807847 2 C pz
104 -12.647843 4 C pz 161 -12.699576 6 C py
Vector 90 Occ=0.000000D+00 E= 2.752567D-01
MO Center= 6.5D-01, 2.5D-02, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.243738 2 C s 159 -22.486540 6 C s
75 -20.351383 3 C pz 130 -16.198461 5 C s
133 -15.596663 5 C pz 73 11.941619 3 C px
101 10.754477 4 C s 104 -10.204609 4 C pz
131 8.991184 5 C px 161 -6.533436 6 C py
Vector 91 Occ=0.000000D+00 E= 2.834997D-01
MO Center= -6.7D-01, 1.7D+00, 1.6D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -11.261023 5 C s 72 10.399863 3 C s
75 -6.939578 3 C pz 43 6.005783 2 C s
104 -5.859172 4 C pz 73 4.880685 3 C px
305 -4.827136 11 C px 133 -4.284105 5 C pz
218 4.261177 8 C px 219 -4.130075 8 C py
Vector 92 Occ=0.000000D+00 E= 2.894048D-01
MO Center= -6.0D-01, 3.9D-01, 1.3D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.206480 5 C s 43 -21.001727 2 C s
72 -20.127357 3 C s 75 18.834011 3 C pz
104 13.742045 4 C pz 132 12.283321 5 C py
159 11.863403 6 C s 73 -11.409276 3 C px
133 10.377777 5 C pz 219 10.101893 8 C py
Vector 93 Occ=0.000000D+00 E= 2.901810D-01
MO Center= 9.1D-02, 7.3D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.404719 3 C s 130 -21.715546 5 C s
275 -16.525618 10 C s 219 -16.015835 8 C py
104 -12.914104 4 C pz 220 -11.169875 8 C pz
75 -11.038610 3 C pz 133 -10.847034 5 C pz
307 9.960595 11 C pz 162 8.275766 6 C pz
Vector 94 Occ=0.000000D+00 E= 2.990335D-01
MO Center= 7.2D-02, -7.2D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.493931 5 C s 72 -22.222523 3 C s
75 19.931596 3 C pz 104 16.803103 4 C pz
43 -16.718369 2 C s 159 12.994612 6 C s
275 -12.444920 10 C s 73 -12.059607 3 C px
307 -11.544262 11 C pz 133 10.452811 5 C pz
Vector 95 Occ=0.000000D+00 E= 3.038778D-01
MO Center= 4.8D-02, 1.8D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.772861 5 C s 43 -20.003232 2 C s
104 19.050730 4 C pz 132 17.931039 5 C py
72 -14.734929 3 C s 75 13.313834 3 C pz
102 -12.316185 4 C px 159 11.710963 6 C s
73 -8.178086 3 C px 46 8.004174 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.148864D-01
MO Center= -4.6D-02, -1.8D+00, -6.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.302275 3 C s 130 -6.154297 5 C s
43 -4.985607 2 C s 218 4.958564 8 C px
160 -4.565030 6 C px 101 -4.203857 4 C s
159 4.035206 6 C s 74 3.396352 3 C py
247 -2.802024 9 O px 104 -2.572137 4 C pz
Vector 97 Occ=0.000000D+00 E= 3.262832D-01
MO Center= 1.5D-01, 4.0D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.022272 2 C s 159 -22.084600 6 C s
72 -20.443018 3 C s 75 -14.637522 3 C pz
101 12.859690 4 C s 133 -10.444292 5 C pz
161 -9.182492 6 C py 188 9.019835 7 O s
103 -8.758523 4 C py 73 8.481745 3 C px
Vector 98 Occ=0.000000D+00 E= 3.307302D-01
MO Center= -2.6D-01, 1.9D-01, 5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 67.683519 3 C s 130 -47.623541 5 C s
104 -24.540592 4 C pz 101 -19.560245 4 C s
74 19.102987 3 C py 102 15.157379 4 C px
159 11.037672 6 C s 275 -10.340751 10 C s
161 9.200529 6 C py 43 -8.092164 2 C s
Vector 99 Occ=0.000000D+00 E= 3.407975D-01
MO Center= 1.4D-01, 4.6D-01, 1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.432240 2 C s 103 6.196849 4 C py
133 -5.986433 5 C pz 246 -5.685800 9 O s
126 5.506961 5 C s 333 -4.659101 13 H s
343 -4.243645 14 H s 307 -3.951113 11 C pz
101 3.884807 4 C s 217 3.872288 8 C s
Vector 100 Occ=0.000000D+00 E= 3.502116D-01
MO Center= 2.8D-01, -9.2D-01, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.956643 2 C s 219 -11.015471 8 C py
132 -10.376592 5 C py 159 -9.745013 6 C s
306 8.181425 11 C py 130 -8.027220 5 C s
104 -6.979392 4 C pz 74 -6.839466 3 C py
101 6.690373 4 C s 103 6.550053 4 C py
Vector 101 Occ=0.000000D+00 E= 3.600731D-01
MO Center= -3.6D-01, 5.6D-01, 8.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.538957 3 C s 43 -28.766580 2 C s
159 28.340029 6 C s 101 -21.552543 4 C s
74 18.941933 3 C py 130 -18.588580 5 C s
219 12.124709 8 C py 75 11.913339 3 C pz
217 -10.500928 8 C s 188 -10.072831 7 O s
Vector 102 Occ=0.000000D+00 E= 3.607466D-01
MO Center= -2.7D-01, -3.6D-01, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.110792 3 C s 306 -14.785282 11 C py
74 13.240670 3 C py 103 -11.864945 4 C py
393 -9.142847 19 H s 130 -9.018300 5 C s
333 8.418561 13 H s 101 -7.879955 4 C s
132 7.419303 5 C py 159 7.203914 6 C s
Vector 103 Occ=0.000000D+00 E= 3.649361D-01
MO Center= -5.7D-02, 2.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -10.592587 5 C s 72 10.411610 3 C s
104 -7.901054 4 C pz 75 -7.484430 3 C pz
307 6.978693 11 C pz 43 6.880147 2 C s
246 -5.679150 9 O s 393 -5.018668 19 H s
220 -4.758211 8 C pz 305 -4.768884 11 C px
Vector 104 Occ=0.000000D+00 E= 3.727646D-01
MO Center= 1.6D-01, 3.5D-02, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.697947 2 C s 159 -32.746187 6 C s
72 -26.137055 3 C s 75 -20.174727 3 C pz
101 18.060261 4 C s 162 -13.175006 6 C pz
104 -11.365696 4 C pz 73 11.194780 3 C px
130 -11.070363 5 C s 132 -10.278757 5 C py
Vector 105 Occ=0.000000D+00 E= 3.858575D-01
MO Center= -4.1D-01, 1.3D+00, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.764389 3 C s 43 -14.072043 2 C s
159 13.998540 6 C s 74 12.427367 3 C py
101 -11.504543 4 C s 130 -9.323173 5 C s
162 7.665419 6 C pz 75 7.242636 3 C pz
306 -6.220904 11 C py 219 6.083224 8 C py
Vector 106 Occ=0.000000D+00 E= 3.900805D-01
MO Center= -6.6D-02, -5.0D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.435135 3 C s 130 -24.104654 5 C s
74 10.349375 3 C py 104 -9.392323 4 C pz
103 8.091674 4 C py 101 -7.201810 4 C s
102 6.675227 4 C px 188 6.523403 7 O s
132 -5.845759 5 C py 162 5.839003 6 C pz
Vector 107 Occ=0.000000D+00 E= 4.107594D-01
MO Center= 1.5D-01, -6.8D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.577994 3 C s 219 13.149859 8 C py
159 10.599509 6 C s 101 -9.321291 4 C s
275 9.273828 10 C s 306 -8.169091 11 C py
74 7.768382 3 C py 43 -6.878752 2 C s
246 5.645658 9 O s 220 5.614472 8 C pz
Vector 108 Occ=0.000000D+00 E= 4.325685D-01
MO Center= 2.8D-01, -2.7D+00, -1.3D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.272328 5 C s 43 -3.547115 2 C s
219 -3.058255 8 C py 72 -2.972089 3 C s
160 -2.359730 6 C px 75 2.345347 3 C pz
104 2.234578 4 C pz 218 2.244576 8 C px
133 2.194234 5 C pz 372 2.013690 17 H s
Vector 109 Occ=0.000000D+00 E= 4.377533D-01
MO Center= -2.0D-01, 7.8D-01, 5.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -15.189850 3 C pz 130 -14.637898 5 C s
43 14.414703 2 C s 159 -12.881489 6 C s
104 -9.077034 4 C pz 300 -8.470875 11 C s
73 8.210830 3 C px 306 7.247348 11 C py
307 6.974624 11 C pz 133 -6.783942 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.474946D-01
MO Center= 1.8D-01, 2.5D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.016114 2 C s 159 -23.525709 6 C s
75 -17.376703 3 C pz 72 -14.063815 3 C s
101 12.828746 4 C s 188 11.337240 7 O s
73 9.843956 3 C px 130 -8.536820 5 C s
133 -7.866345 5 C pz 97 -7.612554 4 C s
Vector 111 Occ=0.000000D+00 E= 4.634525D-01
MO Center= -5.8D-02, 1.3D+00, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.465185 3 C s 130 -20.117292 5 C s
101 -9.503756 4 C s 104 -6.752141 4 C pz
219 6.178644 8 C py 43 -6.002096 2 C s
275 5.815789 10 C s 74 5.763074 3 C py
300 -5.194515 11 C s 14 5.061363 1 O s
Vector 112 Occ=0.000000D+00 E= 4.751793D-01
MO Center= 1.7D-01, 7.2D-01, -6.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.274560 5 C s 43 -2.742953 2 C s
159 1.840066 6 C s 72 -1.826130 3 C s
155 1.819040 6 C s 73 -1.645320 3 C px
75 1.545577 3 C pz 104 1.545048 4 C pz
97 1.473928 4 C s 133 1.331780 5 C pz
Vector 113 Occ=0.000000D+00 E= 4.856182D-01
MO Center= 2.0D-02, 2.8D-02, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.992440 2 C s 159 -15.111344 6 C s
72 -13.614958 3 C s 75 -9.243944 3 C pz
39 7.174403 2 C s 219 6.999949 8 C py
101 6.318273 4 C s 130 -5.191052 5 C s
73 5.140719 3 C px 188 4.915624 7 O s
Vector 114 Occ=0.000000D+00 E= 4.888422D-01
MO Center= -1.7D-01, -2.0D-02, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.857537 2 C s 159 -8.679043 6 C s
101 7.011665 4 C s 75 -6.804753 3 C pz
219 -5.235296 8 C py 132 -3.885830 5 C py
126 3.788989 5 C s 73 3.684243 3 C px
72 -3.476649 3 C s 130 -3.473984 5 C s
Vector 115 Occ=0.000000D+00 E= 5.023404D-01
MO Center= 6.0D-02, -8.0D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.429414 2 C s 159 -9.196112 6 C s
75 -6.812591 3 C pz 72 -6.074085 3 C s
101 5.753677 4 C s 73 4.510722 3 C px
130 -3.812329 5 C s 300 -3.473700 11 C s
133 -3.346314 5 C pz 213 3.288732 8 C s
center of mass
--------------
x = -0.01260780 y = 0.08293971 z = 0.06391155
moments of inertia (a.u.)
------------------
3023.800145217398 323.908551786782 644.162203219559
323.908551786782 1634.458543899409 -932.260421685478
644.162203219559 -932.260421685478 2092.512919720979
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.721801 0.016138 0.016138 0.689525
1 0 1 0 -0.938181 -1.196070 -1.196070 1.453959
1 0 0 1 -1.498841 -1.038822 -1.038822 0.578803
2 2 0 0 -47.288442 -120.769039 -120.769039 194.249636
2 1 1 0 4.111261 84.423406 84.423406 -164.735550
2 1 0 1 -2.158238 173.487854 173.487854 -349.133946
2 0 2 0 -51.518975 -503.216580 -503.216580 954.914186
2 0 1 1 -6.711611 -249.439313 -249.439313 492.167014
2 0 0 2 -46.731919 -371.659915 -371.659915 696.587910
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.267397 5.190125 4.899598 0.000045 -0.001207 -0.000329
2 C -2.206401 2.970023 4.348606 -0.000166 0.000455 0.000349
3 C -0.975690 1.923527 2.081173 0.000255 0.000065 -0.000445
4 C 0.254155 3.489549 0.347666 0.000119 -0.000307 -0.000131
5 C 1.379889 2.419383 -1.744467 -0.000051 0.000317 0.000114
6 C 1.322609 -0.189328 -2.170468 -0.000384 0.000129 0.000129
7 O 2.483274 -1.202949 -4.251233 0.000313 0.000335 -0.000377
8 C 0.080532 -1.783348 -0.445093 0.000634 0.000131 -0.000079
9 O -0.152846 -4.343849 -0.551808 -0.001120 0.000300 0.000115
10 C 0.666576 -5.811550 -2.670550 0.000347 -0.000378 0.000102
11 C -1.044408 -0.670774 1.658854 0.000125 -0.000248 0.000063
12 H -3.118720 1.549317 5.585753 0.000054 0.000430 0.000002
13 H 0.305690 5.503268 0.672956 -0.000085 -0.000158 0.000121
14 H 2.350681 3.599293 -3.109220 0.000007 -0.000154 -0.000008
15 H 3.226303 0.138550 -5.225374 -0.000292 -0.000349 0.000382
16 H 0.139264 -7.738433 -2.199789 0.000050 0.000185 0.000188
17 H 2.700051 -5.689609 -2.936550 -0.000059 0.000224 -0.000212
18 H -0.287786 -5.233075 -4.398379 0.000170 0.000038 0.000031
19 H -1.993780 -1.906848 2.982623 0.000038 0.000191 -0.000015
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.33 |
----------------------------------------
| WALL | 0.01 | 15.41 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -535.49038893 -2.8D-05 0.00125 0.00020 0.01965 0.08368 542.6
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 1.21090 -0.00125
2 Stretch 2 3 1.47327 -0.00007
3 Stretch 2 12 1.10765 -0.00031
4 Stretch 3 4 1.39707 -0.00027
5 Stretch 3 11 1.39139 -0.00044
6 Stretch 4 5 1.37886 -0.00036
7 Stretch 4 13 1.07977 -0.00014
8 Stretch 5 6 1.39908 -0.00017
9 Stretch 5 14 1.08413 -0.00008
10 Stretch 6 7 1.37017 0.00001
11 Stretch 6 8 1.40612 -0.00017
12 Stretch 7 15 0.96139 -0.00058
13 Stretch 8 9 1.36175 -0.00032
14 Stretch 8 11 1.39304 -0.00044
15 Stretch 9 10 1.43119 0.00004
16 Stretch 10 16 1.08611 -0.00014
17 Stretch 10 17 1.08715 -0.00002
18 Stretch 10 18 1.08846 -0.00009
19 Stretch 11 19 1.08211 -0.00014
20 Bend 1 2 3 124.93033 -0.00013
21 Bend 1 2 12 120.30389 -0.00010
22 Bend 2 3 4 121.17978 -0.00002
23 Bend 2 3 11 119.34948 -0.00013
24 Bend 3 2 12 114.76579 0.00023
25 Bend 3 4 5 119.00201 0.00003
26 Bend 3 4 13 119.50399 -0.00010
27 Bend 3 11 8 122.28989 -0.00003
28 Bend 3 11 19 120.30287 -0.00006
29 Bend 4 3 11 119.47067 0.00015
30 Bend 4 5 6 121.68524 -0.00015
31 Bend 4 5 14 120.20188 0.00015
32 Bend 5 4 13 121.49395 0.00008
33 Bend 5 6 7 120.40038 -0.00004
34 Bend 5 6 8 119.82913 -0.00003
35 Bend 6 5 14 118.11216 0.00001
36 Bend 6 7 15 108.97558 -0.00011
37 Bend 6 8 9 127.76096 0.00022
38 Bend 6 8 11 117.72179 0.00004
39 Bend 7 6 8 119.76924 0.00007
40 Bend 8 9 10 123.02329 -0.00014
41 Bend 8 11 19 117.40723 0.00009
42 Bend 9 8 11 114.51405 -0.00026
43 Bend 9 10 16 104.59298 -0.00012
44 Bend 9 10 17 111.66071 0.00002
45 Bend 9 10 18 111.39951 0.00003
46 Bend 16 10 17 109.85984 0.00009
47 Bend 16 10 18 109.72438 0.00010
48 Bend 17 10 18 109.49927 -0.00012
49 Torsion 1 2 3 4 0.05170 0.00000
50 Torsion 1 2 3 11 -179.84287 0.00000
51 Torsion 2 3 4 5 179.93689 0.00001
52 Torsion 2 3 4 13 0.01441 0.00000
53 Torsion 2 3 11 8 -179.98816 -0.00000
54 Torsion 2 3 11 19 0.04162 -0.00001
55 Torsion 3 4 5 6 -0.06676 -0.00001
56 Torsion 3 4 5 14 -179.75217 0.00000
57 Torsion 3 11 8 6 0.17039 -0.00001
58 Torsion 3 11 8 9 179.56980 -0.00001
59 Torsion 4 3 2 12 -179.93849 0.00000
60 Torsion 4 3 11 8 0.11545 -0.00000
61 Torsion 4 3 11 19 -179.85478 -0.00001
62 Torsion 4 5 6 7 -179.23451 0.00001
63 Torsion 4 5 6 8 0.35854 -0.00000
64 Torsion 5 4 3 11 -0.16866 0.00001
65 Torsion 5 6 7 15 -0.66022 -0.00002
66 Torsion 5 6 8 9 -179.70918 0.00002
67 Torsion 5 6 8 11 -0.40040 0.00001
68 Torsion 6 5 4 13 179.85411 -0.00000
69 Torsion 6 8 9 10 -6.58215 0.00022
70 Torsion 6 8 11 19 -179.85856 -0.00000
71 Torsion 7 6 5 14 0.45723 0.00000
72 Torsion 7 6 8 9 -0.11354 0.00001
73 Torsion 7 6 8 11 179.19523 -0.00000
74 Torsion 8 6 5 14 -179.94972 -0.00001
75 Torsion 8 6 7 15 179.74649 -0.00000
76 Torsion 8 9 10 16 -177.48869 -0.00010
77 Torsion 8 9 10 17 63.75298 -0.00015
78 Torsion 8 9 10 18 -59.02531 -0.00003
79 Torsion 9 8 11 19 -0.45916 -0.00001
80 Torsion 10 9 8 11 174.09036 0.00023
81 Torsion 11 3 2 12 0.16694 0.00000
82 Torsion 11 3 4 13 179.90886 0.00001
83 Torsion 13 4 5 14 0.16871 0.00001
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 5.77252E-07
Largest S eigenvalue : 7.49490E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
5.77D-07 1.33D-06 3.45D-06 5.38D-06 7.49D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 481.2
Time prior to 1st pass: 481.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4873529965 -1.12D+03 5.86D-04 1.64D-02 486.1
d= 0,ls=0.0,diis 2 -535.4904087427 -3.06D-03 5.18D-05 1.84D-04 491.1
d= 0,ls=0.0,diis 3 -535.4904360299 -2.73D-05 1.88D-05 9.09D-05 496.0
d= 0,ls=0.0,diis 4 -535.4904426269 -6.60D-06 6.77D-06 2.30D-05 501.0
d= 0,ls=0.0,diis 5 -535.4904446739 -2.05D-06 2.56D-06 1.19D-06 505.9
d= 0,ls=0.0,diis 6 -535.4904448043 -1.30D-07 8.60D-07 1.55D-07 510.9
Total DFT energy = -535.490444804337
One electron energy = -1880.696382199495
Coulomb energy = 836.271765075999
Exchange-Corr. energy = -72.242335282144
Nuclear repulsion energy = 581.176507601302
Numeric. integr. density = 79.999987476713
Total iterative time = 29.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019199D+01
MO Center= 7.0D-02, 1.8D+00, 2.6D-01, r^2= 2.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.537403 4 C s 89 0.430419 4 C s
59 -0.172780 3 C s
Vector 12 Occ=2.000000D+00 E=-1.096490D+00
MO Center= 1.1D+00, -7.0D-01, -1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.459887 7 O s 184 0.314535 7 O s
238 0.197775 9 O s 176 -0.156141 7 O s
Vector 13 Occ=2.000000D+00 E=-1.072266D+00
MO Center= 2.5D-01, -1.9D+00, -7.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.464229 9 O s 242 0.322941 9 O s
180 -0.215226 7 O s 184 -0.174559 7 O s
213 0.161361 8 C s 234 -0.156845 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046777D+00
MO Center= -1.2D+00, 2.4D+00, 2.5D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483070 1 O s 10 0.315596 1 O s
35 0.214637 2 C s 2 -0.164857 1 O s
Vector 15 Occ=2.000000D+00 E=-8.779954D-01
MO Center= 4.9D-02, 4.3D-01, 5.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221261 3 C s 296 0.217620 11 C s
93 0.207578 4 C s 122 0.197571 5 C s
209 0.175078 8 C s 151 0.172969 6 C s
Vector 16 Occ=2.000000D+00 E=-7.815350D-01
MO Center= 1.3D-01, -4.0D-01, -2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.262848 8 C s 93 -0.236155 4 C s
267 -0.199449 10 C s 122 -0.192651 5 C s
296 0.164646 11 C s
Vector 17 Occ=2.000000D+00 E=-7.778495D-01
MO Center= 7.1D-03, 5.5D-01, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.267506 3 C s 151 -0.247791 6 C s
122 -0.218066 5 C s 296 0.184117 11 C s
Vector 18 Occ=2.000000D+00 E=-7.124124D-01
MO Center= 3.2D-01, -1.5D+00, -9.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.328145 10 C s 93 -0.173052 4 C s
151 0.159571 6 C s
Vector 19 Occ=2.000000D+00 E=-6.657063D-01
MO Center= 1.1D-02, -8.0D-02, 3.1D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.220006 11 C s 35 0.202316 2 C s
151 0.173355 6 C s
Vector 20 Occ=2.000000D+00 E=-6.441916D-01
MO Center= 6.9D-02, 7.5D-01, 7.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229532 4 C s 35 -0.187863 2 C s
122 -0.186931 5 C s
Vector 21 Occ=2.000000D+00 E=-5.806151D-01
MO Center= -1.6D-01, -3.0D-01, 1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.218713 2 C s 209 0.162115 8 C s
Vector 22 Occ=2.000000D+00 E=-5.740188D-01
MO Center= 6.1D-01, -7.3D-02, -9.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.202312 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.341161D-01
MO Center= -1.0D-01, 9.6D-02, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.123965 9 O py 38 0.120447 2 C pz
321 0.112139 12 H s
Vector 24 Occ=2.000000D+00 E=-5.089488D-01
MO Center= -4.8D-02, -5.2D-01, -3.1D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.159918 9 O py
Vector 25 Occ=2.000000D+00 E=-4.916289D-01
MO Center= -7.6D-02, 6.6D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.175828 3 C s 130 -0.152390 5 C s
Vector 26 Occ=2.000000D+00 E=-4.819533D-01
MO Center= 3.0D-01, -2.1D+00, -1.0D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.186454 10 C px 239 0.184691 9 O px
243 0.159091 9 O px
Vector 27 Occ=2.000000D+00 E=-4.590371D-01
MO Center= -5.1D-02, 7.2D-01, 2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.137249 6 C s 182 0.130369 7 O py
299 0.128943 11 C pz 184 -0.124418 7 O s
Vector 28 Occ=2.000000D+00 E=-4.493749D-01
MO Center= -8.5D-02, 5.5D-01, 2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.133685 7 O py 391 -0.121408 19 H s
Vector 29 Occ=2.000000D+00 E=-4.440818D-01
MO Center= -1.6D-01, -6.6D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 -0.181565 10 C py 8 0.173547 1 O py
10 0.155334 1 O s
Vector 30 Occ=2.000000D+00 E=-4.336820D-01
MO Center= 5.9D-01, -6.0D-01, -1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.199516 7 O px 185 0.174899 7 O px
152 0.150677 6 C px
Vector 31 Occ=2.000000D+00 E=-4.213818D-01
MO Center= -1.1D-01, 1.1D-01, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.221848 3 C s 8 -0.190097 1 O py
182 0.171938 7 O py
Vector 32 Occ=2.000000D+00 E=-4.061721D-01
MO Center= -6.5D-01, 1.5D+00, 1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.216783 1 O px 36 0.185400 2 C px
11 0.179856 1 O px
Vector 33 Occ=2.000000D+00 E=-3.946784D-01
MO Center= 2.6D-01, 2.7D-01, -3.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.189043 7 O py 186 0.155409 7 O py
96 -0.152341 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.844049D-01
MO Center= -3.1D-02, 5.5D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.192651 4 C py 66 -0.169068 3 C py
298 0.159512 11 C py
Vector 35 Occ=2.000000D+00 E=-3.717811D-01
MO Center= 1.3D-01, -8.0D-01, -3.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.164902 7 O px 239 -0.153900 9 O px
185 0.151806 7 O px
Vector 36 Occ=2.000000D+00 E=-3.433335D-01
MO Center= 1.7D-01, -1.6D+00, -6.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.224176 9 O pz 245 0.206742 9 O pz
242 0.155992 9 O s 237 0.154779 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.323798D-01
MO Center= 7.4D-02, -1.4D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.221108 9 O px 243 0.206384 9 O px
235 0.151926 9 O px
Vector 38 Occ=2.000000D+00 E=-2.653786D-01
MO Center= 6.2D-02, 4.9D-01, 4.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.190953 5 C px 297 -0.181765 11 C px
127 0.165612 5 C px 301 -0.156664 11 C px
Vector 39 Occ=2.000000D+00 E=-2.616797D-01
MO Center= -1.2D+00, 2.2D+00, 2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.321059 1 O pz 13 0.299475 1 O pz
5 0.222330 1 O pz 7 -0.194986 1 O px
43 0.185346 2 C s 11 -0.180943 1 O px
322 -0.166206 12 H s
Vector 40 Occ=2.000000D+00 E=-2.327533D-01
MO Center= 1.8D-01, -3.2D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.201708 9 O px 243 0.197957 9 O px
210 -0.157805 8 C px 214 -0.151186 8 C px
Vector 41 Occ=0.000000D+00 E=-6.649471D-02
MO Center= -5.5D-01, 1.2D+00, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.276382 2 C px 156 0.214830 6 C px
36 0.203080 2 C px 11 -0.202047 1 O px
102 -0.188991 4 C px 7 -0.186860 1 O px
73 0.186647 3 C px 42 0.165187 2 C pz
152 0.158517 6 C px 301 -0.151939 11 C px
Vector 42 Occ=0.000000D+00 E=-2.902954D-02
MO Center= 1.4D-01, 4.9D-01, -5.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 0.482206 11 C px 131 0.413625 5 C px
133 0.365477 5 C pz 102 -0.362141 4 C px
218 -0.357803 8 C px 220 -0.289171 8 C pz
307 0.286235 11 C pz 127 0.281290 5 C px
214 -0.254440 8 C px 73 -0.244321 3 C px
Vector 43 Occ=0.000000D+00 E=-2.432218D-02
MO Center= 1.8D+00, 3.9D-01, -3.0D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.742632 10 C s 343 -1.738023 14 H s
43 1.416443 2 C s 133 -1.132162 5 C pz
353 -1.087584 15 H s 75 -1.056998 3 C pz
131 0.810364 5 C px 219 0.802306 8 C py
73 0.626266 3 C px 383 -0.586497 18 H s
Vector 44 Occ=0.000000D+00 E=-3.038497D-03
MO Center= 1.4D-01, -2.6D+00, -1.3D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.432142 10 C s 43 2.185181 2 C s
393 -1.650355 19 H s 363 -1.399977 16 H s
383 -1.388831 18 H s 130 -1.299443 5 C s
343 1.211919 14 H s 75 -1.136044 3 C pz
373 -1.133279 17 H s 159 -1.058806 6 C s
Vector 45 Occ=0.000000D+00 E= 5.717238D-03
MO Center= -5.0D-01, 4.6D-01, 9.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.370540 3 C s 343 -2.332529 14 H s
43 2.222224 2 C s 393 -2.106012 19 H s
323 -2.043997 12 H s 133 -1.988287 5 C pz
306 -1.509755 11 C py 75 -1.488655 3 C pz
130 -1.365000 5 C s 162 1.355031 6 C pz
Vector 46 Occ=0.000000D+00 E= 1.628333D-02
MO Center= 2.1D-01, 3.1D-01, -5.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.759881 10 C s 130 2.694467 5 C s
333 -2.363690 13 H s 43 -2.081329 2 C s
393 1.928533 19 H s 343 -1.800734 14 H s
72 -1.779744 3 C s 103 1.492244 4 C py
104 1.433968 4 C pz 306 1.271279 11 C py
Vector 47 Occ=0.000000D+00 E= 2.227556D-02
MO Center= 7.9D-02, -1.0D+00, -8.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 2.471992 18 H s 373 -1.988103 17 H s
72 -1.871198 3 C s 130 1.644829 5 C s
363 -1.270154 16 H s 275 0.975658 10 C s
75 0.867507 3 C pz 219 0.719934 8 C py
102 -0.698515 4 C px 307 -0.663028 11 C pz
Vector 48 Occ=0.000000D+00 E= 2.706721D-02
MO Center= -3.1D-01, -1.7D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.390882 3 C s 130 -4.126169 5 C s
43 -3.361897 2 C s 323 2.964258 12 H s
101 -2.299040 4 C s 104 -2.036830 4 C pz
162 1.871414 6 C pz 275 -1.850655 10 C s
393 -1.848046 19 H s 159 1.632700 6 C s
Vector 49 Occ=0.000000D+00 E= 2.889318D-02
MO Center= 2.7D-01, -1.4D+00, -3.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.148209 5 C s 363 -3.630177 16 H s
103 -2.760958 4 C py 333 2.721609 13 H s
72 -2.333407 3 C s 275 -2.303738 10 C s
277 -2.192103 10 C py 373 1.982587 17 H s
43 -1.965397 2 C s 75 1.780512 3 C pz
Vector 50 Occ=0.000000D+00 E= 3.821181D-02
MO Center= -1.1D-02, -7.9D-01, -6.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 2.528673 18 H s 373 -2.122925 17 H s
43 1.276819 2 C s 75 -1.137746 3 C pz
159 -0.881341 6 C s 72 -0.794154 3 C s
333 -0.774186 13 H s 44 0.723146 2 C px
102 0.608195 4 C px 101 0.604708 4 C s
Vector 51 Occ=0.000000D+00 E= 4.748759D-02
MO Center= -1.1D-01, 2.7D-01, 6.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.164278 3 C s 343 -3.928547 14 H s
393 -3.312357 19 H s 333 3.259043 13 H s
363 3.190699 16 H s 130 -2.618234 5 C s
103 -2.433071 4 C py 373 -2.397629 17 H s
133 -2.313413 5 C pz 307 2.041190 11 C pz
Vector 52 Occ=0.000000D+00 E= 5.748183D-02
MO Center= -1.5D-04, 6.1D-01, 2.3D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.564721 14 H s 333 -4.669874 13 H s
132 -4.424511 5 C py 393 -3.787637 19 H s
323 3.263530 12 H s 101 3.077716 4 C s
103 3.045240 4 C py 75 -2.925496 3 C pz
219 -2.887002 8 C py 43 2.561742 2 C s
Vector 53 Occ=0.000000D+00 E= 6.050051D-02
MO Center= -3.5D-01, 4.4D-01, 1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.815370 3 C s 130 -2.793400 5 C s
73 2.419954 3 C px 373 1.949195 17 H s
104 -1.921519 4 C pz 305 -1.761824 11 C px
393 -1.738287 19 H s 343 1.656854 14 H s
132 -1.401257 5 C py 333 -1.311424 13 H s
Vector 54 Occ=0.000000D+00 E= 6.762663D-02
MO Center= 1.1D-01, -4.1D-01, 8.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.548269 3 C s 130 -9.574459 5 C s
43 -8.600033 2 C s 101 -7.147547 4 C s
159 5.602027 6 C s 74 4.246894 3 C py
104 -2.948094 4 C pz 217 -2.752877 8 C s
219 2.655879 8 C py 275 2.346089 10 C s
Vector 55 Occ=0.000000D+00 E= 6.942782D-02
MO Center= 9.9D-03, 1.5D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.324455 3 C s 130 -3.556448 5 C s
131 1.632436 5 C px 75 -1.471434 3 C pz
104 -1.464623 4 C pz 305 -1.408165 11 C px
276 -1.340355 10 C px 73 1.330251 3 C px
373 1.190000 17 H s 363 -1.156823 16 H s
Vector 56 Occ=0.000000D+00 E= 8.370554D-02
MO Center= 1.9D+00, 6.5D-01, -2.8D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.056610 2 C s 75 -13.452338 3 C pz
159 -12.646413 6 C s 133 -9.993914 5 C pz
101 9.066842 4 C s 73 7.896312 3 C px
130 -6.353911 5 C s 343 -5.863030 14 H s
131 5.724935 5 C px 161 -4.918101 6 C py
Vector 57 Occ=0.000000D+00 E= 8.696610D-02
MO Center= -2.0D-01, 1.1D+00, 7.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.795356 2 C s 159 -6.368771 6 C s
101 5.312168 4 C s 72 -4.553728 3 C s
333 -4.016952 13 H s 74 -3.449781 3 C py
75 -3.335689 3 C pz 306 3.350510 11 C py
132 -3.126185 5 C py 219 -2.932193 8 C py
Vector 58 Occ=0.000000D+00 E= 9.572152D-02
MO Center= -1.7D-01, -1.3D+00, -3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 3.691975 17 H s 383 -3.529226 18 H s
276 -3.054155 10 C px 219 1.987829 8 C py
43 1.857796 2 C s 133 -1.606332 5 C pz
75 -1.592492 3 C pz 130 -1.464847 5 C s
306 -1.426494 11 C py 160 1.268876 6 C px
Vector 59 Occ=0.000000D+00 E= 1.044216D-01
MO Center= 8.9D-02, -6.6D-02, 3.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.631334 2 C s 130 -7.171801 5 C s
75 -7.092109 3 C pz 133 -6.490304 5 C pz
159 -6.126216 6 C s 219 6.016338 8 C py
393 -5.682752 19 H s 306 -5.255785 11 C py
343 -5.048622 14 H s 131 4.286990 5 C px
Vector 60 Occ=0.000000D+00 E= 1.065872D-01
MO Center= -3.7D-02, -3.7D-01, -3.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.249798 2 C s 75 -6.373697 3 C pz
130 -6.044869 5 C s 275 -5.861608 10 C s
159 -5.706583 6 C s 133 -5.500000 5 C pz
393 -5.181545 19 H s 73 4.719573 3 C px
104 -4.170131 4 C pz 307 3.957460 11 C pz
Vector 61 Occ=0.000000D+00 E= 1.116826D-01
MO Center= 4.8D-01, -1.4D-01, -9.1D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.116072 2 C s 159 -11.462615 6 C s
72 -11.099838 3 C s 75 -6.707920 3 C pz
275 6.382878 10 C s 101 5.978510 4 C s
132 -5.426999 5 C py 343 4.644128 14 H s
161 -4.432053 6 C py 393 -4.284785 19 H s
Vector 62 Occ=0.000000D+00 E= 1.140435D-01
MO Center= -5.4D-01, -1.0D+00, 5.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 10.677284 10 C s 72 10.401219 3 C s
159 6.896919 6 C s 43 -5.511744 2 C s
219 4.452627 8 C py 46 4.121996 2 C pz
307 4.109134 11 C pz 323 -4.042159 12 H s
74 3.876927 3 C py 393 -3.780079 19 H s
Vector 63 Occ=0.000000D+00 E= 1.174364D-01
MO Center= 3.1D-01, 3.2D-01, -6.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 13.126043 10 C s 219 7.824290 8 C py
72 5.018767 3 C s 220 4.858885 8 C pz
307 -4.858373 11 C pz 101 -4.648596 4 C s
159 4.511822 6 C s 277 4.291949 10 C py
75 4.259596 3 C pz 132 4.173503 5 C py
Vector 64 Occ=0.000000D+00 E= 1.237393D-01
MO Center= -1.9D-01, -7.0D-01, -9.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.896778 3 C s 43 -21.966285 2 C s
159 15.170425 6 C s 130 -13.249460 5 C s
219 -10.231630 8 C py 101 -10.012769 4 C s
162 6.962971 6 C pz 275 -6.181534 10 C s
161 5.793517 6 C py 46 5.360644 2 C pz
Vector 65 Occ=0.000000D+00 E= 1.287093D-01
MO Center= -2.6D-01, -1.3D+00, 2.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -10.403506 5 C s 72 10.194445 3 C s
43 8.442627 2 C s 275 -6.811943 10 C s
323 -4.805391 12 H s 75 -4.470928 3 C pz
104 -4.360025 4 C pz 306 -4.298571 11 C py
74 4.227882 3 C py 73 3.941225 3 C px
Vector 66 Occ=0.000000D+00 E= 1.307797D-01
MO Center= -2.1D-01, 5.5D-01, 4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.904197 3 C s 130 -5.502135 5 C s
104 -3.181099 4 C pz 74 2.865548 3 C py
323 -2.798761 12 H s 363 2.510221 16 H s
131 2.373737 5 C px 46 2.280839 2 C pz
373 -1.946660 17 H s 276 1.916731 10 C px
Vector 67 Occ=0.000000D+00 E= 1.390413D-01
MO Center= -7.7D-03, -1.7D+00, -2.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.049600 3 C s 363 -7.156977 16 H s
159 5.354625 6 C s 74 5.223664 3 C py
277 -5.030171 10 C py 43 -4.027589 2 C s
383 3.219026 18 H s 306 -2.902931 11 C py
373 2.852005 17 H s 101 -2.770937 4 C s
Vector 68 Occ=0.000000D+00 E= 1.417239D-01
MO Center= -3.5D-01, -2.3D-01, 1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.333086 3 C s 43 7.954625 2 C s
159 -6.284331 6 C s 75 -4.723735 3 C pz
101 4.615065 4 C s 307 3.859937 11 C pz
220 -3.481040 8 C pz 46 -3.326191 2 C pz
383 -3.001028 18 H s 74 -2.825413 3 C py
Vector 69 Occ=0.000000D+00 E= 1.460790D-01
MO Center= -6.0D-01, -1.5D-01, 9.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.186356 2 C s 159 -10.967700 6 C s
75 -8.864322 3 C pz 130 -8.523304 5 C s
104 -8.319402 4 C pz 46 -7.405147 2 C pz
132 -7.364881 5 C py 101 7.302896 4 C s
73 6.863427 3 C px 323 6.737829 12 H s
Vector 70 Occ=0.000000D+00 E= 1.495542D-01
MO Center= 1.2D-02, 1.2D+00, 5.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.636130 2 C s 103 8.881583 4 C py
72 -8.550749 3 C s 159 -8.414337 6 C s
333 -7.959171 13 H s 101 7.909231 4 C s
132 -6.638251 5 C py 75 -4.909651 3 C pz
323 -3.835028 12 H s 162 3.739112 6 C pz
Vector 71 Occ=0.000000D+00 E= 1.543639D-01
MO Center= 5.8D-01, 9.0D-01, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.072202 2 C s 103 7.542036 4 C py
130 -7.393918 5 C s 343 6.942248 14 H s
132 -6.865545 5 C py 333 -6.724150 13 H s
102 5.701640 4 C px 160 5.390699 6 C px
275 -5.321788 10 C s 131 -4.346986 5 C px
Vector 72 Occ=0.000000D+00 E= 1.603898D-01
MO Center= 1.4D-01, 4.9D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.744778 3 C s 343 7.404366 14 H s
133 6.442167 5 C pz 43 -6.254897 2 C s
220 5.685573 8 C pz 130 -5.473437 5 C s
132 -5.319761 5 C py 162 -5.247034 6 C pz
159 5.075214 6 C s 103 4.848426 4 C py
Vector 73 Occ=0.000000D+00 E= 1.628965D-01
MO Center= -6.3D-01, -9.0D-01, 8.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.422384 3 C s 130 -16.540715 5 C s
393 -10.017625 19 H s 101 -7.760143 4 C s
74 7.491356 3 C py 104 -7.185553 4 C pz
43 -6.831167 2 C s 306 -6.490765 11 C py
323 6.417803 12 H s 102 6.266001 4 C px
Vector 74 Occ=0.000000D+00 E= 1.664688D-01
MO Center= 1.9D-01, -4.6D-01, -9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.965134 3 C s 130 -6.681059 5 C s
43 -5.991883 2 C s 101 -5.609739 4 C s
159 5.147670 6 C s 75 4.299928 3 C pz
73 4.175912 3 C px 104 -4.018109 4 C pz
74 3.423323 3 C py 44 -2.285456 2 C px
Vector 75 Occ=0.000000D+00 E= 1.711421D-01
MO Center= 3.0D-01, -4.5D-01, -3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.252030 3 C s 130 -23.650060 5 C s
104 -12.826169 4 C pz 102 8.198258 4 C px
75 -7.005958 3 C pz 307 6.049495 11 C pz
73 5.420711 3 C px 132 -5.340006 5 C py
101 -4.757887 4 C s 220 -4.704726 8 C pz
Vector 76 Occ=0.000000D+00 E= 1.799933D-01
MO Center= 3.1D-01, -9.8D-01, -4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.150909 5 C s 43 -13.823781 2 C s
104 11.479798 4 C pz 72 -10.180887 3 C s
75 9.241295 3 C pz 159 7.600803 6 C s
218 -6.969949 8 C px 132 5.941622 5 C py
102 -5.465722 4 C px 131 -5.447523 5 C px
Vector 77 Occ=0.000000D+00 E= 1.838399D-01
MO Center= -4.2D-01, 5.6D-01, 5.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.911303 2 C s 130 -14.497556 5 C s
75 -9.435799 3 C pz 104 -9.295599 4 C pz
159 -9.291517 6 C s 133 -9.027283 5 C pz
72 6.973100 3 C s 102 6.676924 4 C px
333 6.480994 13 H s 74 5.739773 3 C py
Vector 78 Occ=0.000000D+00 E= 1.920809D-01
MO Center= -3.3D-02, -2.1D-03, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.324755 3 C s 43 -23.954845 2 C s
159 14.792487 6 C s 101 -11.899068 4 C s
130 -10.140466 5 C s 46 7.112064 2 C pz
74 6.970796 3 C py 217 -4.569392 8 C s
73 -4.468251 3 C px 393 3.927007 19 H s
Vector 79 Occ=0.000000D+00 E= 1.972831D-01
MO Center= 2.3D-01, -3.3D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.229205 3 C s 130 -20.868759 5 C s
104 -9.805321 4 C pz 73 8.223087 3 C px
74 7.898263 3 C py 131 6.545145 5 C px
101 -6.235524 4 C s 160 -5.659526 6 C px
218 5.650402 8 C px 75 -5.120277 3 C pz
Vector 80 Occ=0.000000D+00 E= 1.997223D-01
MO Center= 8.4D-02, 5.2D-01, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.622048 3 C s 43 -21.650661 2 C s
159 15.418440 6 C s 101 -13.149502 4 C s
130 -13.156497 5 C s 161 9.390220 6 C py
75 7.325583 3 C pz 46 6.391496 2 C pz
104 -5.735087 4 C pz 103 4.869921 4 C py
Vector 81 Occ=0.000000D+00 E= 2.059606D-01
MO Center= 5.8D-01, -9.7D-01, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.231648 3 C s 130 -33.295864 5 C s
219 15.515362 8 C py 74 14.898334 3 C py
133 -14.201785 5 C pz 101 -13.272579 4 C s
104 -11.923414 4 C pz 162 11.174689 6 C pz
275 10.055205 10 C s 75 -9.650011 3 C pz
Vector 82 Occ=0.000000D+00 E= 2.242224D-01
MO Center= -1.1D-01, -4.1D-01, -2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.275266 2 C s 159 -15.663661 6 C s
72 -11.144628 3 C s 132 -10.336165 5 C py
104 -9.821428 4 C pz 219 -8.249076 8 C py
46 -7.075732 2 C pz 102 6.557508 4 C px
101 6.157667 4 C s 130 -6.150449 5 C s
Vector 83 Occ=0.000000D+00 E= 2.361407D-01
MO Center= 1.1D-01, -3.3D-02, -1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.479052 3 C s 130 -16.190443 5 C s
275 -9.946112 10 C s 104 -7.977871 4 C pz
219 -7.934586 8 C py 75 -6.109100 3 C pz
73 4.898418 3 C px 102 4.817095 4 C px
213 4.793031 8 C s 159 4.123451 6 C s
Vector 84 Occ=0.000000D+00 E= 2.432543D-01
MO Center= 5.1D-01, 6.1D-01, -9.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.583424 5 C s 43 -28.346132 2 C s
75 24.554474 3 C pz 72 -19.875512 3 C s
159 18.818135 6 C s 104 18.155412 4 C pz
133 16.523871 5 C pz 73 -13.778476 3 C px
132 13.060254 5 C py 102 -12.579048 4 C px
Vector 85 Occ=0.000000D+00 E= 2.460235D-01
MO Center= -1.6D-01, -1.3D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -48.322834 5 C s 72 48.070390 3 C s
104 -25.135415 4 C pz 102 17.262313 4 C px
101 -13.438732 4 C s 275 12.846859 10 C s
132 -12.194112 5 C py 75 -12.055160 3 C pz
74 11.937399 3 C py 133 -8.021959 5 C pz
Vector 86 Occ=0.000000D+00 E= 2.530946D-01
MO Center= 2.8D-01, -1.1D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.620524 3 C s 130 -12.584786 5 C s
73 7.710109 3 C px 104 -7.735180 4 C pz
219 -6.654828 8 C py 132 -5.167699 5 C py
160 -5.016570 6 C px 131 4.943745 5 C px
306 3.924107 11 C py 218 3.299778 8 C px
Vector 87 Occ=0.000000D+00 E= 2.553912D-01
MO Center= 2.7D-01, 2.3D-01, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 15.840010 8 C py 306 -11.054454 11 C py
101 -6.607694 4 C s 103 -6.115157 4 C py
132 5.821210 5 C py 220 5.571513 8 C pz
393 -5.302637 19 H s 74 5.228669 3 C py
75 4.852795 3 C pz 246 4.789446 9 O s
Vector 88 Occ=0.000000D+00 E= 2.616302D-01
MO Center= 7.6D-02, 4.6D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.873786 3 C s 43 -24.959971 2 C s
159 20.604040 6 C s 101 -18.462033 4 C s
130 -17.670453 5 C s 275 14.432064 10 C s
74 13.332296 3 C py 162 9.665470 6 C pz
161 9.313311 6 C py 219 8.971419 8 C py
Vector 89 Occ=0.000000D+00 E= 2.683371D-01
MO Center= -4.1D-01, 7.0D-01, 7.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 78.128111 2 C s 159 -51.080225 6 C s
72 -47.743604 3 C s 101 33.460614 4 C s
75 -33.113012 3 C pz 132 -20.508274 5 C py
73 19.112518 3 C px 161 -12.898612 6 C py
74 -12.792318 3 C py 46 -12.553855 2 C pz
Vector 90 Occ=0.000000D+00 E= 2.757439D-01
MO Center= 7.2D-01, 5.2D-02, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.863918 2 C s 159 -24.663274 6 C s
75 -22.025561 3 C pz 130 -17.210648 5 C s
133 -16.486529 5 C pz 73 13.283363 3 C px
101 11.929047 4 C s 104 -11.402824 4 C pz
131 9.654060 5 C px 161 -7.178966 6 C py
Vector 91 Occ=0.000000D+00 E= 2.826872D-01
MO Center= -6.4D-01, 1.5D+00, 1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.704671 5 C s 72 -13.883130 3 C s
75 10.194476 3 C pz 43 -9.230956 2 C s
104 8.180442 4 C pz 73 -6.843153 3 C px
133 6.311711 5 C pz 132 5.864478 5 C py
159 5.795468 6 C s 305 5.657565 11 C px
Vector 92 Occ=0.000000D+00 E= 2.895136D-01
MO Center= -7.4D-01, 1.3D+00, 1.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.905149 2 C s 130 -17.499534 5 C s
75 -14.398804 3 C pz 159 -10.444902 6 C s
72 10.149123 3 C s 132 -9.343392 5 C py
104 -8.951375 4 C pz 73 8.776167 3 C px
101 7.625261 4 C s 133 -6.712387 5 C pz
Vector 93 Occ=0.000000D+00 E= 2.901458D-01
MO Center= 3.3D-01, -1.5D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.789881 3 C s 130 -27.343919 5 C s
275 -19.381858 10 C s 219 -17.442356 8 C py
104 -15.986950 4 C pz 75 -14.131092 3 C pz
220 -12.354500 8 C pz 133 -12.000675 5 C pz
307 11.557869 11 C pz 102 9.559959 4 C px
Vector 94 Occ=0.000000D+00 E= 2.976770D-01
MO Center= 1.3D-01, -9.2D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.362019 5 C s 75 16.363284 3 C pz
72 -14.756180 3 C s 275 -12.948266 10 C s
43 -12.337880 2 C s 104 11.171709 4 C pz
159 10.927799 6 C s 307 -10.708342 11 C pz
73 -9.881678 3 C px 133 9.452598 5 C pz
Vector 95 Occ=0.000000D+00 E= 3.036349D-01
MO Center= -1.3D-02, 4.6D-01, 9.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 37.022953 5 C s 43 -23.573144 2 C s
104 23.055464 4 C pz 72 -21.015662 3 C s
132 20.104012 5 C py 75 17.453210 3 C pz
102 -14.691656 4 C px 159 13.968422 6 C s
73 -10.900115 3 C px 46 8.866468 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.146200D-01
MO Center= -1.1D-01, -1.7D+00, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.293646 3 C s 130 -10.826472 5 C s
43 -8.227757 2 C s 101 -6.938597 4 C s
159 6.754234 6 C s 74 5.686867 3 C py
218 4.829163 8 C px 160 -4.557285 6 C px
104 -4.502139 4 C pz 161 3.825097 6 C py
Vector 97 Occ=0.000000D+00 E= 3.259775D-01
MO Center= 9.4D-02, 3.5D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.989519 2 C s 159 -20.556174 6 C s
72 -17.178762 3 C s 75 -13.827485 3 C pz
101 11.461224 4 C s 133 -10.074379 5 C pz
161 -8.740168 6 C py 188 8.742128 7 O s
103 -8.534184 4 C py 73 8.037223 3 C px
Vector 98 Occ=0.000000D+00 E= 3.300045D-01
MO Center= -2.5D-01, 1.7D-01, 6.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 66.072076 3 C s 130 -46.985477 5 C s
104 -23.925539 4 C pz 74 19.163630 3 C py
101 -18.979522 4 C s 102 14.805619 4 C px
159 11.306544 6 C s 275 -9.362383 10 C s
161 8.781891 6 C py 43 -8.387313 2 C s
Vector 99 Occ=0.000000D+00 E= 3.405190D-01
MO Center= 1.9D-01, 3.9D-01, 3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.260636 2 C s 246 -6.010531 9 O s
103 5.777291 4 C py 133 -5.727057 5 C pz
126 5.553252 5 C s 333 -4.516994 13 H s
101 4.437874 4 C s 343 -4.429963 14 H s
161 -3.923378 6 C py 131 3.800781 5 C px
Vector 100 Occ=0.000000D+00 E= 3.496981D-01
MO Center= 3.9D-01, -9.6D-01, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.188442 2 C s 219 -11.481928 8 C py
159 -11.126292 6 C s 132 -10.561038 5 C py
306 8.466677 11 C py 74 -7.871890 3 C py
101 7.403855 4 C s 104 -6.817173 4 C pz
130 -6.691431 5 C s 75 -6.358563 3 C pz
Vector 101 Occ=0.000000D+00 E= 3.599665D-01
MO Center= -3.4D-01, 6.0D-01, 9.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.846412 3 C s 43 -27.587177 2 C s
159 27.377672 6 C s 101 -20.656967 4 C s
130 -20.283425 5 C s 74 18.612276 3 C py
75 11.140732 3 C pz 219 10.986537 8 C py
188 -9.794336 7 O s 46 9.547863 2 C pz
Vector 102 Occ=0.000000D+00 E= 3.607464D-01
MO Center= -2.6D-01, -3.9D-01, 4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.812051 3 C s 306 -15.055158 11 C py
74 13.845083 3 C py 103 -12.076746 4 C py
130 -10.220522 5 C s 393 -9.491945 19 H s
333 8.537649 13 H s 101 -8.365374 4 C s
159 7.837510 6 C s 132 7.275679 5 C py
Vector 103 Occ=0.000000D+00 E= 3.648081D-01
MO Center= -4.1D-02, 3.4D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.774710 5 C s 72 9.292141 3 C s
104 -7.493200 4 C pz 75 -7.213189 3 C pz
307 6.944272 11 C pz 43 6.726239 2 C s
246 -4.982504 9 O s 220 -4.692273 8 C pz
305 -4.705326 11 C px 73 4.484949 3 C px
Vector 104 Occ=0.000000D+00 E= 3.712981D-01
MO Center= 1.5D-01, 2.9D-02, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 48.487671 2 C s 159 -32.517575 6 C s
72 -24.518503 3 C s 75 -20.174270 3 C pz
101 17.684286 4 C s 162 -12.979051 6 C pz
104 -11.734090 4 C pz 73 11.326380 3 C px
130 -10.708635 5 C s 132 -10.499618 5 C py
Vector 105 Occ=0.000000D+00 E= 3.855953D-01
MO Center= -4.1D-01, 1.3D+00, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.913417 3 C s 74 12.217458 3 C py
159 11.753745 6 C s 130 -11.411681 5 C s
43 -10.751724 2 C s 101 -10.081268 4 C s
162 7.347336 6 C pz 306 -5.784567 11 C py
14 -5.741488 1 O s 219 5.351738 8 C py
Vector 106 Occ=0.000000D+00 E= 3.889955D-01
MO Center= -5.0D-02, -5.3D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.291534 3 C s 130 -23.066601 5 C s
104 -9.446156 4 C pz 74 8.848173 3 C py
103 7.696935 4 C py 102 6.578712 4 C px
132 -6.262532 5 C py 188 6.280140 7 O s
133 -5.722989 5 C pz 101 -5.216462 4 C s
Vector 107 Occ=0.000000D+00 E= 4.069674D-01
MO Center= 2.4D-01, -7.2D-01, -3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.014527 3 C s 159 12.765185 6 C s
219 12.555677 8 C py 101 -10.487123 4 C s
43 -10.419810 2 C s 275 8.980649 10 C s
74 8.159383 3 C py 306 -7.750431 11 C py
75 5.574336 3 C pz 130 -5.582356 5 C s
Vector 108 Occ=0.000000D+00 E= 4.335019D-01
MO Center= 1.7D-01, -2.1D+00, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.283399 5 C s 43 -8.544265 2 C s
75 7.290988 3 C pz 72 -6.729251 3 C s
104 5.812471 4 C pz 159 5.019417 6 C s
133 4.590415 5 C pz 73 -4.532660 3 C px
102 -3.965818 4 C px 300 3.063261 11 C s
Vector 109 Occ=0.000000D+00 E= 4.374349D-01
MO Center= -2.1D-01, 3.3D-01, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 12.379754 3 C pz 130 11.447563 5 C s
159 10.229987 6 C s 43 -10.017840 2 C s
300 7.925731 11 C s 306 -7.693747 11 C py
104 7.171990 4 C pz 74 6.758335 3 C py
73 -6.577131 3 C px 307 -6.569278 11 C pz
Vector 110 Occ=0.000000D+00 E= 4.481002D-01
MO Center= 2.4D-01, 2.3D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.403089 2 C s 159 -25.487033 6 C s
75 -18.874628 3 C pz 72 -15.116869 3 C s
101 14.077834 4 C s 188 11.387066 7 O s
73 10.845460 3 C px 130 -8.347705 5 C s
133 -8.265932 5 C pz 132 -7.806741 5 C py
Vector 111 Occ=0.000000D+00 E= 4.630590D-01
MO Center= -3.6D-02, 1.3D+00, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.058001 3 C s 130 -19.862406 5 C s
101 -9.035169 4 C s 104 -6.639682 4 C pz
219 6.095162 8 C py 74 5.699522 3 C py
275 5.710907 10 C s 43 -5.294429 2 C s
14 4.947897 1 O s 300 -4.938952 11 C s
Vector 112 Occ=0.000000D+00 E= 4.741671D-01
MO Center= 1.7D-01, 5.4D-01, -9.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.110872 5 C s 43 -3.726858 2 C s
155 2.704045 6 C s 97 2.531808 4 C s
159 2.543201 6 C s 300 -2.369927 11 C s
72 -2.187548 3 C s 75 2.112081 3 C pz
73 -1.955396 3 C px 213 1.879490 8 C s
Vector 113 Occ=0.000000D+00 E= 4.839425D-01
MO Center= -9.7D-02, -7.0D-03, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.010087 2 C s 72 -14.162810 3 C s
159 -13.192034 6 C s 39 7.174304 2 C s
75 -7.017110 3 C pz 219 6.017843 8 C py
101 5.742396 4 C s 213 -4.756470 8 C s
188 4.497101 7 O s 14 -3.995642 1 O s
Vector 114 Occ=0.000000D+00 E= 4.888018D-01
MO Center= -1.6D-01, 2.4D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.686080 2 C s 219 -5.905184 8 C py
159 -5.738195 6 C s 101 5.422761 4 C s
75 -4.913079 3 C pz 126 4.077311 5 C s
300 3.696171 11 C s 220 -3.447912 8 C pz
323 -3.202732 12 H s 132 -3.134435 5 C py
Vector 115 Occ=0.000000D+00 E= 5.028835D-01
MO Center= 1.8D-01, -8.5D-01, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.290963 2 C s 159 -12.311180 6 C s
75 -9.169577 3 C pz 72 -7.317246 3 C s
101 7.080579 4 C s 73 5.794502 3 C px
130 -5.422777 5 C s 133 -4.819450 5 C pz
300 -4.480234 11 C s 104 -4.166376 4 C pz
center of mass
--------------
x = 0.00172884 y = 0.08121495 z = 0.06894586
moments of inertia (a.u.)
------------------
3011.524437446039 333.552804822306 650.912580661514
333.552804822306 1632.900914317073 -925.624469046310
650.912580661514 -925.624469046310 2102.199008589251
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.709039 -0.496570 -0.496570 1.702179
1 0 1 0 -0.926516 -1.129475 -1.129475 1.332435
1 0 0 1 -1.495933 -1.216005 -1.216005 0.936077
2 2 0 0 -47.244717 -123.375617 -123.375617 199.506517
2 1 1 0 4.362595 86.656597 86.656597 -168.950599
2 1 0 1 -2.138055 175.112406 175.112406 -352.362867
2 0 2 0 -51.576424 -503.054969 -503.054969 954.533514
2 0 1 1 -6.618730 -247.794181 -247.794181 488.969632
2 0 0 2 -46.740992 -368.680296 -368.680296 690.619600
Line search:
step= 1.00 grad=-6.3D-05 hess= 7.2D-06 energy= -535.490445 mode=restrict
new step= 4.00 predicted energy= -535.490526
--------
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 -1.29246068 2.72982670 2.53884987
2 C 6.0000 -1.21557986 1.55203369 2.26518178
3 C 6.0000 -0.51677597 1.00693323 1.08578576
4 C 6.0000 0.11987611 1.84807814 0.16545900
5 C 6.0000 0.74894285 1.29084948 -0.92429983
6 C 6.0000 0.78621035 -0.09309472 -1.11937410
7 O 8.0000 1.46382441 -0.62522591 -2.18537181
8 C 6.0000 0.14226156 -0.94196455 -0.20840961
9 O 8.0000 0.11604092 -2.30560093 -0.22455946
10 C 6.0000 0.26039171 -3.06675315 -1.42668739
11 C 6.0000 -0.50417388 -0.36571416 0.87960874
12 H 1.0000 -1.69073857 0.79804368 2.92336132
13 H 1.0000 0.10663592 2.91586519 0.32236274
14 H 1.0000 1.24983453 1.92790213 -1.64517113
15 H 1.0000 1.89756818 0.08979077 -2.65857583
16 H 1.0000 0.17004238 -4.09948629 -1.10016551
17 H 1.0000 1.21824988 -2.91436774 -1.90727979
18 H 1.0000 -0.54447164 -2.84105232 -2.12869483
19 H 1.0000 -1.00117471 -1.02662362 1.57722094
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.1426559450
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
4.9739484772 1.1797152839 1.3568098152
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.06060E-07
Largest S eigenvalue : 8.12835E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.06D-07 1.62D-06 3.06D-06 5.81D-06 8.13D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 511.2
Time prior to 1st pass: 511.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4631653620 -1.12D+03 1.73D-03 1.45D-01 516.1
d= 0,ls=0.0,diis 2 -535.4901548760 -2.70D-02 1.91D-04 2.66D-03 521.1
d= 0,ls=0.0,diis 3 -535.4901777815 -2.29D-05 9.58D-05 4.49D-03 526.0
d= 0,ls=0.0,diis 4 -535.4905444996 -3.67D-04 2.59D-05 1.28D-04 531.0
d= 0,ls=0.0,diis 5 -535.4905538178 -9.32D-06 1.06D-05 2.58D-05 536.0
Resetting Diis
d= 0,ls=0.0,diis 6 -535.4905568283 -3.01D-06 3.10D-06 2.29D-06 540.9
d= 0,ls=0.0,diis 7 -535.4905570570 -2.29D-07 2.37D-06 3.84D-07 545.9
Total DFT energy = -535.490557057034
One electron energy = -1880.619487966087
Coulomb energy = 836.231489123986
Exchange-Corr. energy = -72.245214159924
Nuclear repulsion energy = 581.142655944992
Numeric. integr. density = 80.000005335189
Total iterative time = 34.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019295D+01
MO Center= -8.1D-02, 1.6D+00, 4.5D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.466650 4 C s 89 0.373761 4 C s
59 -0.316208 3 C s 60 -0.253241 3 C s
Vector 12 Occ=2.000000D+00 E=-1.096712D+00
MO Center= 1.2D+00, -6.5D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466974 7 O s 184 0.319378 7 O s
238 0.182649 9 O s 176 -0.158465 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071054D+00
MO Center= 3.3D-01, -1.9D+00, -6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.470185 9 O s 242 0.325801 9 O s
180 -0.199960 7 O s 184 -0.163089 7 O s
213 0.159756 8 C s 234 -0.158773 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046827D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483125 1 O s 10 0.315020 1 O s
35 0.215218 2 C s 2 -0.164836 1 O s
Vector 15 Occ=2.000000D+00 E=-8.790059D-01
MO Center= 8.0D-02, 4.3D-01, 4.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.220500 3 C s 296 0.217298 11 C s
93 0.207872 4 C s 122 0.198358 5 C s
151 0.173774 6 C s 209 0.174382 8 C s
Vector 16 Occ=2.000000D+00 E=-7.816088D-01
MO Center= 1.7D-01, -3.2D-01, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.253153 8 C s 93 0.234353 4 C s
122 0.216075 5 C s 267 0.191118 10 C s
296 -0.185018 11 C s
Vector 17 Occ=2.000000D+00 E=-7.785849D-01
MO Center= 1.7D-02, 5.0D-01, 1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.275613 3 C s 151 -0.251458 6 C s
122 -0.195440 5 C s 296 0.166599 11 C s
Vector 18 Occ=2.000000D+00 E=-7.116158D-01
MO Center= 3.1D-01, -1.5D+00, -9.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.326440 10 C s 93 -0.172586 4 C s
151 0.161381 6 C s
Vector 19 Occ=2.000000D+00 E=-6.661703D-01
MO Center= 4.2D-02, -6.7D-02, 1.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.219252 11 C s 35 0.202162 2 C s
151 0.173875 6 C s
Vector 20 Occ=2.000000D+00 E=-6.443506D-01
MO Center= 8.3D-02, 7.4D-01, 6.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.228948 4 C s 35 -0.188218 2 C s
122 -0.187896 5 C s
Vector 21 Occ=2.000000D+00 E=-5.806367D-01
MO Center= -1.8D-01, -2.8D-01, 1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.220601 2 C s 209 0.163490 8 C s
Vector 22 Occ=2.000000D+00 E=-5.743205D-01
MO Center= 6.8D-01, -5.5D-02, -9.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.193076 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.347428D-01
MO Center= -9.8D-02, 8.2D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.124351 9 O py 38 0.118900 2 C pz
Vector 24 Occ=2.000000D+00 E=-5.088153D-01
MO Center= -2.8D-03, -5.1D-01, -9.6D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.159694 9 O py
Vector 25 Occ=2.000000D+00 E=-4.918829D-01
MO Center= -7.2D-02, 6.4D-01, 2.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.184637 3 C s 130 -0.151799 5 C s
Vector 26 Occ=2.000000D+00 E=-4.808220D-01
MO Center= 2.8D-01, -2.1D+00, -9.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.184414 10 C px 239 0.182207 9 O px
243 0.157780 9 O px
Vector 27 Occ=2.000000D+00 E=-4.598927D-01
MO Center= -3.9D-02, 7.4D-01, 2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.137387 6 C s 299 0.132757 11 C pz
182 0.129387 7 O py
Vector 28 Occ=2.000000D+00 E=-4.507349D-01
MO Center= -5.0D-03, 3.9D-01, 1.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127827 7 O py 298 0.122764 11 C py
391 -0.122445 19 H s
Vector 29 Occ=2.000000D+00 E=-4.443653D-01
MO Center= -1.2D-02, -8.4D-01, -1.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.160874 10 C py
Vector 30 Occ=2.000000D+00 E=-4.354879D-01
MO Center= 3.5D-01, -1.8D-01, -6.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.177909 7 O px 185 0.155722 7 O px
Vector 31 Occ=2.000000D+00 E=-4.209005D-01
MO Center= -2.8D-02, 5.6D-02, 1.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.184342 3 C s 8 0.180528 1 O py
182 -0.167703 7 O py
Vector 32 Occ=2.000000D+00 E=-4.063406D-01
MO Center= -6.8D-01, 1.5D+00, 1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.214175 1 O px 36 0.181355 2 C px
11 0.177757 1 O px
Vector 33 Occ=2.000000D+00 E=-3.953066D-01
MO Center= 3.2D-01, 2.6D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.191986 7 O py 186 0.158442 7 O py
96 -0.150684 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.858130D-01
MO Center= -1.4D-02, 3.4D-01, 8.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184399 4 C py 66 -0.158193 3 C py
Vector 35 Occ=2.000000D+00 E=-3.689519D-01
MO Center= 1.6D-01, -6.8D-01, -3.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.155241 7 O px
Vector 36 Occ=2.000000D+00 E=-3.443125D-01
MO Center= 1.4D-01, -8.9D-01, -3.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.206176 9 O pz 245 0.189031 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.279911D-01
MO Center= 1.7D-01, -9.0D-01, -3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.249785 9 O px 243 0.235646 9 O px
235 0.172018 9 O px
Vector 38 Occ=2.000000D+00 E=-2.664369D-01
MO Center= 7.1D-02, 4.8D-01, 6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189534 5 C px 297 -0.178443 11 C px
127 0.167357 5 C px 301 -0.154831 11 C px
Vector 39 Occ=2.000000D+00 E=-2.619095D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.320919 1 O pz 13 0.299243 1 O pz
5 0.222202 1 O pz 7 -0.190828 1 O px
43 0.188380 2 C s 11 -0.177510 1 O px
322 -0.164873 12 H s
Vector 40 Occ=2.000000D+00 E=-2.351623D-01
MO Center= 2.3D-01, -3.0D-01, -2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207027 9 O px 243 0.203409 9 O px
210 -0.161011 8 C px 214 -0.154805 8 C px
Vector 41 Occ=0.000000D+00 E=-6.703106D-02
MO Center= -5.5D-01, 1.2D+00, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274349 2 C px 73 0.215619 3 C px
156 0.211331 6 C px 11 -0.200572 1 O px
36 0.200951 2 C px 7 -0.185201 1 O px
43 0.171963 2 C s 102 -0.170868 4 C px
42 0.169089 2 C pz 104 -0.157507 4 C pz
Vector 42 Occ=0.000000D+00 E=-2.982020D-02
MO Center= 2.5D-01, 4.6D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.543278 5 C pz 219 -0.498011 8 C py
305 0.494173 11 C px 275 -0.479432 10 C s
43 -0.446699 2 C s 102 -0.442097 4 C px
130 0.400566 5 C s 73 -0.371571 3 C px
218 -0.364001 8 C px 220 -0.329171 8 C pz
Vector 43 Occ=0.000000D+00 E=-2.390042D-02
MO Center= 1.9D+00, 5.0D-01, -2.8D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.748932 14 H s 275 -1.438548 10 C s
43 -1.129105 2 C s 133 1.088578 5 C pz
353 1.071429 15 H s 75 0.961907 3 C pz
131 -0.857017 5 C px 219 -0.649263 8 C py
132 -0.536548 5 C py 352 0.536608 15 H s
Vector 44 Occ=0.000000D+00 E=-3.245138D-03
MO Center= -1.8D-01, -2.6D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.140951 10 C s 43 1.874809 2 C s
393 -1.673301 19 H s 130 -1.497302 5 C s
383 -1.475037 18 H s 363 -1.358885 16 H s
75 -1.131821 3 C pz 307 1.078777 11 C pz
343 1.056130 14 H s 306 -1.050748 11 C py
Vector 45 Occ=0.000000D+00 E= 5.571828D-03
MO Center= -3.5D-01, 5.3D-01, 7.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.500224 3 C s 343 -2.362032 14 H s
43 2.279497 2 C s 133 -2.082811 5 C pz
393 -2.004531 19 H s 323 -1.980515 12 H s
75 -1.610748 3 C pz 130 -1.432269 5 C s
306 -1.368359 11 C py 131 1.355810 5 C px
Vector 46 Occ=0.000000D+00 E= 1.511877D-02
MO Center= 2.4D-02, 3.4D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.341230 10 C s 130 2.217492 5 C s
333 -2.226936 13 H s 43 -2.029779 2 C s
393 2.005435 19 H s 343 -1.778058 14 H s
103 1.488175 4 C py 72 -1.461084 3 C s
306 1.462873 11 C py 323 1.294138 12 H s
Vector 47 Occ=0.000000D+00 E= 2.293599D-02
MO Center= -1.5D-01, -1.5D+00, -8.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.157036 3 C s 130 -2.894891 5 C s
383 -2.301822 18 H s 363 2.116851 16 H s
275 -1.943491 10 C s 373 1.579373 17 H s
75 -1.378029 3 C pz 219 -1.373514 8 C py
104 -1.169884 4 C pz 102 1.144840 4 C px
Vector 48 Occ=0.000000D+00 E= 2.747216D-02
MO Center= -3.3D-01, -1.8D+00, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.845142 3 C s 130 -4.613022 5 C s
323 2.996052 12 H s 43 -2.475536 2 C s
104 -2.336999 4 C pz 393 -2.100318 19 H s
101 -1.964892 4 C s 162 1.567148 6 C pz
275 -1.560311 10 C s 307 1.370832 11 C pz
Vector 49 Occ=0.000000D+00 E= 3.040039D-02
MO Center= 3.2D-01, -4.6D-01, -4.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.896957 5 C s 43 -3.130049 2 C s
333 2.933117 13 H s 103 -2.870824 4 C py
363 -2.639145 16 H s 159 2.486144 6 C s
75 2.154539 3 C pz 275 -2.113092 10 C s
132 1.999430 5 C py 73 -1.988378 3 C px
Vector 50 Occ=0.000000D+00 E= 3.733262D-02
MO Center= -2.6D-01, -6.4D-01, -7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.257088 2 C s 383 2.617657 18 H s
159 -2.276740 6 C s 72 -2.140039 3 C s
333 -1.803859 13 H s 75 -1.767018 3 C pz
373 -1.622836 17 H s 101 1.596485 4 C s
343 1.266532 14 H s 103 1.206648 4 C py
Vector 51 Occ=0.000000D+00 E= 4.943767D-02
MO Center= -1.2D-02, -5.3D-01, 5.6D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.515257 3 C s 393 -3.668363 19 H s
130 -3.581305 5 C s 343 -3.009009 14 H s
363 2.965059 16 H s 373 -2.921060 17 H s
75 -2.673482 3 C pz 133 -2.580578 5 C pz
104 -2.264699 4 C pz 307 2.248023 11 C pz
Vector 52 Occ=0.000000D+00 E= 5.641873D-02
MO Center= 8.3D-02, 6.0D-01, 1.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.414087 14 H s 333 -4.418702 13 H s
132 -3.619016 5 C py 219 -2.948643 8 C py
103 2.771079 4 C py 101 2.696165 4 C s
323 2.550932 12 H s 393 -2.471976 19 H s
131 -2.237464 5 C px 353 -2.171193 15 H s
Vector 53 Occ=0.000000D+00 E= 6.118483D-02
MO Center= 4.0D-03, 5.3D-01, 7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.906111 3 C s 130 -3.510368 5 C s
343 3.272328 14 H s 393 -2.430122 19 H s
333 -2.305265 13 H s 103 1.981446 4 C py
373 1.985842 17 H s 104 -1.932752 4 C pz
132 -1.886241 5 C py 323 1.874403 12 H s
Vector 54 Occ=0.000000D+00 E= 6.743133D-02
MO Center= 6.3D-01, 9.7D-02, -6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.217717 3 C s 43 -5.886581 2 C s
101 -4.884419 4 C s 130 -4.690821 5 C s
159 4.051498 6 C s 74 3.134425 3 C py
275 2.435616 10 C s 219 2.231788 8 C py
277 2.089826 10 C py 161 1.970931 6 C py
Vector 55 Occ=0.000000D+00 E= 6.906739D-02
MO Center= -7.6D-01, -1.9D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.842569 3 C s 130 -9.426602 5 C s
43 -6.095176 2 C s 101 -4.957826 4 C s
159 4.213569 6 C s 74 3.184614 3 C py
104 -2.945415 4 C pz 393 -2.739414 19 H s
307 2.554025 11 C pz 102 2.332299 4 C px
Vector 56 Occ=0.000000D+00 E= 8.464630D-02
MO Center= 1.9D+00, 8.0D-01, -2.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.011335 2 C s 75 -10.705536 3 C pz
133 -8.793145 5 C pz 159 -8.711668 6 C s
73 6.691298 3 C px 101 6.116769 4 C s
343 -5.677075 14 H s 131 5.316085 5 C px
130 -5.163906 5 C s 161 -4.603293 6 C py
Vector 57 Occ=0.000000D+00 E= 8.675235D-02
MO Center= 1.1D-01, 9.1D-01, 4.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.029374 2 C s 159 -8.988412 6 C s
101 7.104818 4 C s 75 -5.846013 3 C pz
72 -4.939927 3 C s 132 -4.100541 5 C py
74 -4.012725 3 C py 133 -3.989332 5 C pz
333 -3.855847 13 H s 73 3.135559 3 C px
Vector 58 Occ=0.000000D+00 E= 9.727659D-02
MO Center= -2.7D-01, -1.4D+00, -2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.838663 8 C py 43 4.598377 2 C s
373 4.072519 17 H s 383 -3.744876 18 H s
275 3.408998 10 C s 276 -3.299355 10 C px
306 -2.888650 11 C py 75 -2.616746 3 C pz
130 -2.309163 5 C s 133 -2.084590 5 C pz
Vector 59 Occ=0.000000D+00 E= 1.012325D-01
MO Center= 3.5D-01, -6.1D-02, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.682157 2 C s 219 6.261034 8 C py
275 4.191961 10 C s 130 -4.072104 5 C s
133 -3.544463 5 C pz 131 3.221137 5 C px
306 -3.146652 11 C py 343 -3.145873 14 H s
75 -3.114688 3 C pz 160 -2.791481 6 C px
Vector 60 Occ=0.000000D+00 E= 1.041322D-01
MO Center= -2.2D-01, -3.9D-01, -2.2D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.193365 2 C s 75 -7.749523 3 C pz
159 -7.271636 6 C s 133 -7.070182 5 C pz
393 -6.643451 19 H s 343 -5.296160 14 H s
130 -4.851268 5 C s 162 4.823543 6 C pz
73 4.641947 3 C px 306 -4.468379 11 C py
Vector 61 Occ=0.000000D+00 E= 1.121705D-01
MO Center= 5.1D-01, 1.1D+00, -4.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.579493 2 C s 72 -13.827931 3 C s
159 -13.498488 6 C s 132 -6.786879 5 C py
101 6.388225 4 C s 75 -5.423316 3 C pz
343 5.369422 14 H s 46 -5.190407 2 C pz
161 -4.293113 6 C py 74 -4.253719 3 C py
Vector 62 Occ=0.000000D+00 E= 1.141086D-01
MO Center= -9.5D-01, -1.7D+00, 8.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.470715 10 C s 72 8.072925 3 C s
393 -6.475711 19 H s 307 6.344672 11 C pz
130 -6.017541 5 C s 306 -4.729069 11 C py
305 -4.646123 11 C px 75 -4.143719 3 C pz
43 3.557649 2 C s 323 -3.448820 12 H s
Vector 63 Occ=0.000000D+00 E= 1.190672D-01
MO Center= 2.7D-01, 5.7D-01, 4.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.144254 3 C s 130 -9.638607 5 C s
275 6.451026 10 C s 74 5.369510 3 C py
159 5.070130 6 C s 101 -4.379118 4 C s
104 -3.942025 4 C pz 103 3.233762 4 C py
219 3.198621 8 C py 343 -3.085531 14 H s
Vector 64 Occ=0.000000D+00 E= 1.254803D-01
MO Center= -4.8D-02, -1.7D+00, -5.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.453445 3 C s 130 -15.901552 5 C s
43 -14.561689 2 C s 275 -12.167365 10 C s
159 11.198117 6 C s 219 -9.532739 8 C py
101 -7.205563 4 C s 162 6.487441 6 C pz
74 5.792666 3 C py 104 -5.593203 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.274364D-01
MO Center= -3.0D-01, -1.2D+00, -3.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.761555 2 C s 159 -9.616022 6 C s
275 -8.265973 10 C s 101 6.217651 4 C s
75 -6.085780 3 C pz 72 -5.330697 3 C s
73 4.915864 3 C px 306 -4.344573 11 C py
161 -4.304914 6 C py 373 4.092989 17 H s
Vector 66 Occ=0.000000D+00 E= 1.309651D-01
MO Center= -1.0D-01, 5.1D-01, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.246274 8 C py 130 -3.795014 5 C s
72 3.741971 3 C s 323 -3.529495 12 H s
363 3.295418 16 H s 277 3.278242 10 C py
43 2.768165 2 C s 74 2.778208 3 C py
104 -2.515099 4 C pz 275 2.202024 10 C s
Vector 67 Occ=0.000000D+00 E= 1.393712D-01
MO Center= -1.5D-03, -4.3D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.053711 3 C s 43 -5.764702 2 C s
159 4.052613 6 C s 101 -3.973833 4 C s
130 -3.809865 5 C s 363 3.501713 16 H s
373 -3.315665 17 H s 275 3.031352 10 C s
75 2.837181 3 C pz 277 2.836100 10 C py
Vector 68 Occ=0.000000D+00 E= 1.414655D-01
MO Center= -4.2D-01, -6.1D-01, 6.8D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.558788 3 C s 43 -13.702043 2 C s
159 12.428267 6 C s 74 7.518109 3 C py
101 -7.555472 4 C s 46 6.196125 2 C pz
75 5.859673 3 C pz 323 -5.124382 12 H s
130 -5.077767 5 C s 161 4.521648 6 C py
Vector 69 Occ=0.000000D+00 E= 1.462466D-01
MO Center= -4.8D-01, 4.1D-01, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.293510 2 C s 159 -8.955369 6 C s
132 -8.868819 5 C py 130 -7.920055 5 C s
104 -7.810238 4 C pz 73 7.449200 3 C px
75 -6.852702 3 C pz 333 -6.388195 13 H s
46 -6.016958 2 C pz 393 -5.981942 19 H s
Vector 70 Occ=0.000000D+00 E= 1.493163D-01
MO Center= -2.8D-01, 2.6D-01, 1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.558533 3 C s 43 -7.370531 2 C s
159 6.578863 6 C s 103 -6.402114 4 C py
101 -6.107902 4 C s 333 5.056407 13 H s
323 4.825606 12 H s 130 -4.562097 5 C s
104 -4.361881 4 C pz 162 -4.134098 6 C pz
Vector 71 Occ=0.000000D+00 E= 1.504935D-01
MO Center= 4.9D-01, 7.1D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.779616 2 C s 159 -8.339699 6 C s
75 -7.566321 3 C pz 333 -7.411736 13 H s
132 -7.157458 5 C py 103 6.983721 4 C py
101 6.916359 4 C s 130 -6.908726 5 C s
102 6.579263 4 C px 275 -5.044068 10 C s
Vector 72 Occ=0.000000D+00 E= 1.605032D-01
MO Center= 1.7D-01, 7.5D-01, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.493679 3 C s 343 -8.262061 14 H s
130 -6.960444 5 C s 162 6.906808 6 C pz
133 -6.466824 5 C pz 132 6.013730 5 C py
103 -5.108229 4 C py 74 5.026776 3 C py
43 -4.939820 2 C s 101 -4.946673 4 C s
Vector 73 Occ=0.000000D+00 E= 1.628885D-01
MO Center= -2.8D-01, -3.5D-01, 5.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.333748 3 C s 130 -23.023725 5 C s
43 -13.496656 2 C s 101 -12.401373 4 C s
159 11.609162 6 C s 74 10.088688 3 C py
104 -9.818125 4 C pz 393 -7.526448 19 H s
102 6.106331 4 C px 161 5.607064 6 C py
Vector 74 Occ=0.000000D+00 E= 1.659762D-01
MO Center= -9.7D-03, -7.6D-01, 4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.860205 2 C s 75 -10.529619 3 C pz
159 -9.766361 6 C s 393 -6.632915 19 H s
101 6.534698 4 C s 72 -6.100810 3 C s
323 4.440905 12 H s 44 4.351852 2 C px
307 4.369967 11 C pz 133 -4.052711 5 C pz
Vector 75 Occ=0.000000D+00 E= 1.711781D-01
MO Center= 2.9D-01, -7.2D-01, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.607778 3 C s 130 -7.600982 5 C s
103 4.875200 4 C py 307 4.265254 11 C pz
132 -4.023843 5 C py 333 -3.941905 13 H s
104 -3.628090 4 C pz 75 -3.147019 3 C pz
102 3.135667 4 C px 343 2.933310 14 H s
Vector 76 Occ=0.000000D+00 E= 1.810317D-01
MO Center= -5.0D-01, -1.0D-01, -2.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.736863 2 C s 130 -15.020181 5 C s
104 -10.692013 4 C pz 75 -10.147043 3 C pz
159 -9.644874 6 C s 72 8.594187 3 C s
102 7.749112 4 C px 133 -7.602135 5 C pz
132 -5.105191 5 C py 73 4.843623 3 C px
Vector 77 Occ=0.000000D+00 E= 1.843544D-01
MO Center= 5.6D-01, -2.8D-01, -6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.576210 5 C s 104 13.239752 4 C pz
43 -13.114152 2 C s 72 -10.956989 3 C s
132 8.082051 5 C py 73 -8.037796 3 C px
75 7.607498 3 C pz 159 7.235519 6 C s
131 -6.811274 5 C px 218 -6.217550 8 C px
Vector 78 Occ=0.000000D+00 E= 1.911741D-01
MO Center= 5.0D-02, -2.3D-01, -5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.400085 2 C s 72 -17.116135 3 C s
159 -12.528447 6 C s 101 8.054558 4 C s
306 -6.423676 11 C py 130 6.104378 5 C s
73 5.537207 3 C px 46 -5.028666 2 C pz
343 -4.939390 14 H s 131 4.825620 5 C px
Vector 79 Occ=0.000000D+00 E= 1.981010D-01
MO Center= 4.1D-02, 3.4D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.396934 2 C s 75 -10.305969 3 C pz
159 -9.410146 6 C s 161 -8.803890 6 C py
73 8.445358 3 C px 306 -6.259091 11 C py
130 -6.217412 5 C s 131 5.878616 5 C px
219 5.682752 8 C py 133 -5.638999 5 C pz
Vector 80 Occ=0.000000D+00 E= 2.027360D-01
MO Center= 2.0D-01, 8.1D-02, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.561094 3 C s 130 -42.834123 5 C s
104 -18.124167 4 C pz 74 15.160184 3 C py
101 -15.045963 4 C s 102 10.583800 4 C px
159 9.180454 6 C s 133 -8.798910 5 C pz
75 -8.563409 3 C pz 43 -7.441604 2 C s
Vector 81 Occ=0.000000D+00 E= 2.069902D-01
MO Center= 5.4D-01, -1.1D+00, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -26.417519 5 C s 72 26.045753 3 C s
133 -13.519434 5 C pz 219 13.392865 8 C py
74 11.114068 3 C py 75 -10.476997 3 C pz
162 10.418244 6 C pz 275 9.461541 10 C s
104 -9.319778 4 C pz 102 8.870834 4 C px
Vector 82 Occ=0.000000D+00 E= 2.216036D-01
MO Center= -1.7D-01, -2.9D-01, -8.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.653784 2 C s 159 -18.687061 6 C s
132 -12.112256 5 C py 104 -11.395509 4 C pz
219 -10.699434 8 C py 72 -10.236912 3 C s
101 8.683413 4 C s 46 -8.371540 2 C pz
102 7.228892 4 C px 275 -6.399229 10 C s
Vector 83 Occ=0.000000D+00 E= 2.358953D-01
MO Center= 2.1D-01, -1.8D-01, 9.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.928870 3 C s 130 -13.181733 5 C s
219 -8.433841 8 C py 43 -7.717568 2 C s
275 -7.220250 10 C s 159 7.008718 6 C s
104 -6.113084 4 C pz 213 4.737641 8 C s
73 4.352474 3 C px 307 4.267577 11 C pz
Vector 84 Occ=0.000000D+00 E= 2.402714D-01
MO Center= 1.6D-01, 1.0D+00, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 50.520758 5 C s 72 -42.219931 3 C s
75 26.789463 3 C pz 104 26.910072 4 C pz
43 -24.917961 2 C s 102 -19.585099 4 C px
133 18.112577 5 C pz 132 16.668259 5 C py
73 -14.156778 3 C px 159 12.795458 6 C s
Vector 85 Occ=0.000000D+00 E= 2.466615D-01
MO Center= 7.1D-02, -2.9D-01, -8.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.182458 3 C s 130 -21.196229 5 C s
275 15.079005 10 C s 101 -14.766588 4 C s
104 -11.246066 4 C pz 74 9.995573 3 C py
219 10.003310 8 C py 159 9.769697 6 C s
102 7.482657 4 C px 43 -7.307694 2 C s
Vector 86 Occ=0.000000D+00 E= 2.532194D-01
MO Center= 3.3D-01, 3.7D-02, -9.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.365765 3 C s 130 -16.058773 5 C s
73 8.689057 3 C px 104 -8.363631 4 C pz
131 6.638147 5 C px 219 -6.481455 8 C py
133 -5.025619 5 C pz 75 -4.986467 3 C pz
160 -4.824529 6 C px 306 4.585917 11 C py
Vector 87 Occ=0.000000D+00 E= 2.557711D-01
MO Center= 4.7D-01, 1.3D-01, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 16.749498 8 C py 306 -11.570400 11 C py
132 7.569194 5 C py 393 -6.224634 19 H s
275 6.086610 10 C s 101 -6.021075 4 C s
159 6.003035 6 C s 74 5.349643 3 C py
75 5.231773 3 C pz 220 5.235427 8 C pz
Vector 88 Occ=0.000000D+00 E= 2.624435D-01
MO Center= 1.2D-01, 5.1D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.449865 2 C s 72 -38.474414 3 C s
159 -30.692243 6 C s 101 21.763168 4 C s
74 -14.508089 3 C py 75 -14.480558 3 C pz
161 -13.371720 6 C py 130 13.258055 5 C s
162 -10.410346 6 C pz 275 -9.330206 10 C s
Vector 89 Occ=0.000000D+00 E= 2.678439D-01
MO Center= -3.8D-01, 5.4D-01, 5.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 68.967015 2 C s 159 -47.829830 6 C s
72 -42.024001 3 C s 101 32.282778 4 C s
75 -28.873096 3 C pz 132 -20.385368 5 C py
73 17.730825 3 C px 74 -14.633859 3 C py
161 -13.472421 6 C py 46 -10.146947 2 C pz
Vector 90 Occ=0.000000D+00 E= 2.771672D-01
MO Center= 5.7D-01, 7.7D-02, -6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.274772 2 C s 159 -29.085341 6 C s
75 -22.133247 3 C pz 133 -15.366369 5 C pz
101 14.769233 4 C s 130 -14.635807 5 C s
73 14.158352 3 C px 104 -13.767301 4 C pz
132 -10.733208 5 C py 161 -9.961100 6 C py
Vector 91 Occ=0.000000D+00 E= 2.777576D-01
MO Center= -2.2D-01, 7.7D-01, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.846956 5 C s 72 -16.656651 3 C s
75 15.658629 3 C pz 43 -14.162225 2 C s
133 13.493012 5 C pz 73 -9.823776 3 C px
104 9.863941 4 C pz 159 9.470813 6 C s
131 -7.468509 5 C px 102 -6.703610 4 C px
Vector 92 Occ=0.000000D+00 E= 2.873821D-01
MO Center= -2.7D-01, -3.9D-01, -2.8D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.141122 3 C s 130 -25.792215 5 C s
275 -16.657225 10 C s 104 -15.260938 4 C pz
132 -9.847657 5 C py 102 9.424329 4 C px
219 -7.652505 8 C py 74 6.360735 3 C py
271 -6.099139 10 C s 101 -6.043832 4 C s
Vector 93 Occ=0.000000D+00 E= 2.899311D-01
MO Center= 1.7D-01, 1.9D-03, 3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.341273 5 C s 72 26.315422 3 C s
75 -17.643191 3 C pz 104 -16.769776 4 C pz
43 16.325472 2 C s 275 -14.574319 10 C s
132 -12.934256 5 C py 219 -12.723263 8 C py
73 11.342814 3 C px 307 11.357562 11 C pz
Vector 94 Occ=0.000000D+00 E= 2.930961D-01
MO Center= -2.1D-01, 1.0D+00, 4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.922160 4 C py 219 7.566554 8 C py
307 -7.256791 11 C pz 220 6.749110 8 C pz
43 6.401110 2 C s 333 -5.830509 13 H s
343 5.771987 14 H s 132 -5.543685 5 C py
271 -5.303742 10 C s 45 -5.105514 2 C py
Vector 95 Occ=0.000000D+00 E= 3.036775D-01
MO Center= 1.1D-01, 4.4D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 40.436600 5 C s 43 -29.077495 2 C s
104 25.533387 4 C pz 72 -24.168616 3 C s
75 23.143039 3 C pz 132 20.662809 5 C py
159 18.495034 6 C s 102 -16.199249 4 C px
73 -14.778538 3 C px 133 10.267359 5 C pz
Vector 96 Occ=0.000000D+00 E= 3.132700D-01
MO Center= -1.6D-01, -1.2D+00, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.116859 3 C s 130 -18.542920 5 C s
43 -8.591791 2 C s 101 -8.349692 4 C s
74 8.298056 3 C py 159 8.072977 6 C s
104 -7.494013 4 C pz 275 5.202635 10 C s
161 5.134467 6 C py 102 4.564181 4 C px
Vector 97 Occ=0.000000D+00 E= 3.243100D-01
MO Center= -1.1D-01, 1.9D-01, 2.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.428525 2 C s 159 -11.843834 6 C s
75 -8.488864 3 C pz 133 -8.239412 5 C pz
188 8.199498 7 O s 103 -7.621339 4 C py
161 -5.767012 6 C py 131 5.559967 5 C px
343 -5.266838 14 H s 323 -5.014993 12 H s
Vector 98 Occ=0.000000D+00 E= 3.280210D-01
MO Center= -2.3D-01, -4.1D-02, 7.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 59.396969 3 C s 130 -42.956296 5 C s
104 -20.229696 4 C pz 74 18.734319 3 C py
101 -17.676433 4 C s 159 14.094591 6 C s
102 12.521909 4 C px 43 -11.866022 2 C s
133 -8.167145 5 C pz 161 8.029249 6 C py
Vector 99 Occ=0.000000D+00 E= 3.394430D-01
MO Center= 3.9D-01, -1.2D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.546911 2 C s 246 -6.208091 9 O s
133 -5.161924 5 C pz 126 5.020538 5 C s
161 -4.846466 6 C py 343 -4.656271 14 H s
101 4.632778 4 C s 271 4.332412 10 C s
131 4.238902 5 C px 103 3.855294 4 C py
Vector 100 Occ=0.000000D+00 E= 3.470987D-01
MO Center= 5.6D-01, -5.5D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.790081 2 C s 159 -15.422003 6 C s
132 -12.154200 5 C py 219 -12.125535 8 C py
72 -10.791739 3 C s 74 -10.793242 3 C py
306 9.015702 11 C py 101 8.217174 4 C s
104 -6.993647 4 C pz 75 -6.533710 3 C pz
Vector 101 Occ=0.000000D+00 E= 3.589431D-01
MO Center= 6.2D-02, 2.5D-02, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 14.317388 4 C py 306 12.519677 11 C py
393 10.307699 19 H s 333 -9.392701 13 H s
246 7.725881 9 O s 74 -7.230043 3 C py
132 -7.008925 5 C py 343 6.221029 14 H s
133 5.681717 5 C pz 72 -5.186531 3 C s
Vector 102 Occ=0.000000D+00 E= 3.598883D-01
MO Center= -4.1D-01, 4.0D-01, 9.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.092737 3 C s 130 -28.110105 5 C s
159 25.105648 6 C s 43 -22.609379 2 C s
74 19.679475 3 C py 101 -19.012009 4 C s
104 -9.892647 4 C pz 161 8.652002 6 C py
188 -8.211524 7 O s 46 8.165819 2 C pz
Vector 103 Occ=0.000000D+00 E= 3.643646D-01
MO Center= 6.0D-02, 2.3D-01, 7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.882987 2 C s 159 -12.721845 6 C s
75 -11.128964 3 C pz 104 -8.254803 4 C pz
101 7.974882 4 C s 73 6.676194 3 C px
130 -6.612733 5 C s 74 -6.365965 3 C py
161 -6.155598 6 C py 132 -5.994788 5 C py
Vector 104 Occ=0.000000D+00 E= 3.674424D-01
MO Center= -9.0D-03, 1.2D-01, 9.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.992915 2 C s 159 -24.556041 6 C s
75 -15.411955 3 C pz 101 11.793688 4 C s
72 -11.526879 3 C s 104 -11.432862 4 C pz
162 -10.425445 6 C pz 130 -9.483713 5 C s
161 -9.487648 6 C py 73 9.354661 3 C px
Vector 105 Occ=0.000000D+00 E= 3.843616D-01
MO Center= -1.2D-02, -4.8D-02, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.142530 3 C s 130 -22.457416 5 C s
74 9.425389 3 C py 104 -9.017269 4 C pz
188 7.772390 7 O s 132 -6.960187 5 C py
162 6.604878 6 C pz 133 -6.250012 5 C pz
103 6.126801 4 C py 75 -5.938748 3 C pz
Vector 106 Occ=0.000000D+00 E= 3.864551D-01
MO Center= -3.1D-01, 5.1D-01, 8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.749329 5 C s 43 5.262512 2 C s
75 -5.230768 3 C pz 68 5.011664 3 C s
275 -4.548713 10 C s 104 -4.331375 4 C pz
132 -3.524915 5 C py 159 -3.299868 6 C s
72 3.252843 3 C s 300 -3.208998 11 C s
Vector 107 Occ=0.000000D+00 E= 3.972775D-01
MO Center= 3.8D-01, -4.6D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.340402 3 C s 159 21.752435 6 C s
43 -21.643116 2 C s 101 -16.204703 4 C s
74 12.800372 3 C py 130 -11.983134 5 C s
219 12.020308 8 C py 275 9.744403 10 C s
75 8.792203 3 C pz 306 -7.994792 11 C py
Vector 108 Occ=0.000000D+00 E= 4.310466D-01
MO Center= -1.2D-01, -7.3D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.492504 5 C s 75 12.187122 3 C pz
72 -11.758264 3 C s 43 -11.495782 2 C s
104 9.148325 4 C pz 159 8.667203 6 C s
73 -7.365338 3 C px 133 6.866053 5 C pz
102 -6.068934 4 C px 300 5.563997 11 C s
Vector 109 Occ=0.000000D+00 E= 4.421927D-01
MO Center= -1.3D-01, -1.1D+00, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 -6.495920 11 C py 300 6.355245 11 C s
74 6.050733 3 C py 75 4.820925 3 C pz
219 4.836094 8 C py 307 -4.448073 11 C pz
39 -3.625805 2 C s 45 -3.501127 2 C py
159 3.492269 6 C s 68 2.814944 3 C s
Vector 110 Occ=0.000000D+00 E= 4.498710D-01
MO Center= 3.3D-01, 3.9D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.153945 2 C s 159 -30.641576 6 C s
75 -21.591841 3 C pz 101 17.724637 4 C s
72 -17.528631 3 C s 73 13.192181 3 C px
188 11.680558 7 O s 132 -9.779277 5 C py
133 -9.521226 5 C pz 74 -8.890956 3 C py
Vector 111 Occ=0.000000D+00 E= 4.604029D-01
MO Center= 1.0D-01, 1.1D+00, -6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.015128 5 C s 72 -14.186970 3 C s
75 6.517626 3 C pz 104 5.925711 4 C pz
275 -5.117581 10 C s 213 4.941553 8 C s
219 -4.656929 8 C py 101 4.622677 4 C s
132 4.556582 5 C py 14 -4.267944 1 O s
Vector 112 Occ=0.000000D+00 E= 4.695040D-01
MO Center= 1.1D-01, -2.0D-02, -1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.124295 11 C s 39 3.911499 2 C s
271 -3.413011 10 C s 155 -3.294650 6 C s
97 -3.263252 4 C s 72 -2.971705 3 C s
213 -2.841938 8 C s 130 2.402832 5 C s
307 -2.284792 11 C pz 162 2.130206 6 C pz
Vector 113 Occ=0.000000D+00 E= 4.788880D-01
MO Center= -3.7D-01, 6.7D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.638775 3 C s 43 -12.046728 2 C s
130 -10.420121 5 C s 159 9.505653 6 C s
39 -7.428106 2 C s 101 -5.715019 4 C s
14 5.073746 1 O s 126 5.043454 5 C s
213 4.317005 8 C s 219 -4.150884 8 C py
Vector 114 Occ=0.000000D+00 E= 4.877789D-01
MO Center= -8.1D-02, 5.3D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 5.282162 8 C py 300 -4.284980 11 C s
72 -4.203078 3 C s 126 -4.091938 5 C s
271 3.992650 10 C s 188 3.238829 7 O s
130 3.077155 5 C s 43 -3.051556 2 C s
323 2.905211 12 H s 275 2.797465 10 C s
Vector 115 Occ=0.000000D+00 E= 5.042242D-01
MO Center= -8.6D-02, 9.1D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -14.461658 3 C pz 43 14.127723 2 C s
97 -12.565203 4 C s 130 -11.686317 5 C s
159 -11.163532 6 C s 73 9.074586 3 C px
126 8.528513 5 C s 101 8.411914 4 C s
132 -8.424805 5 C py 300 -7.391825 11 C s
center of mass
--------------
x = 0.04807102 y = 0.07903568 z = 0.07477187
moments of inertia (a.u.)
------------------
2968.577960143259 357.555756301885 670.717795055129
357.555756301885 1633.961746420762 -900.336048860910
670.717795055129 -900.336048860910 2130.270366103207
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.665244 -2.154352 -2.154352 4.973948
1 0 1 0 -0.878749 -1.029232 -1.029232 1.179715
1 0 0 1 -1.470407 -1.413608 -1.413608 1.356810
2 2 0 0 -47.162667 -132.749321 -132.749321 218.335976
2 1 1 0 5.199268 91.981791 91.981791 -178.764313
2 1 0 1 -2.057361 179.777230 179.777230 -361.611820
2 0 2 0 -51.582370 -501.086796 -501.086796 950.591223
2 0 1 1 -6.437891 -241.287136 -241.287136 476.136380
2 0 0 2 -46.862142 -359.560196 -359.560196 672.258250
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.442397 5.158624 4.797731 0.000060 -0.000356 -0.000095
2 C -2.297113 2.932918 4.280573 -0.000754 -0.001664 0.000633
3 C -0.976565 1.902828 2.051838 0.001220 -0.003239 -0.001439
4 C 0.226533 3.492361 0.312672 0.002360 0.000210 -0.002791
5 C 1.415297 2.439352 -1.746673 -0.001641 -0.000722 0.001024
6 C 1.485722 -0.175924 -2.115310 -0.001844 0.000248 0.002219
7 O 2.766227 -1.181506 -4.129754 0.000967 0.000641 -0.002330
8 C 0.268835 -1.780055 -0.393837 0.002761 0.004315 -0.000438
9 O 0.219286 -4.356954 -0.424356 -0.004276 -0.000527 0.000330
10 C 0.492069 -5.795323 -2.696048 0.003958 0.001872 -0.000588
11 C -0.952750 -0.691100 1.662219 0.000395 -0.000406 -0.000369
12 H -3.195033 1.508084 5.524352 -0.000441 0.000936 0.000810
13 H 0.201513 5.510186 0.609177 0.000179 -0.000445 -0.000067
14 H 2.361845 3.643207 -3.108923 0.000020 0.000416 0.000108
15 H 3.585884 0.169680 -5.023980 -0.000563 -0.000351 0.001608
16 H 0.321334 -7.746906 -2.079011 0.000185 0.000186 0.001176
17 H 2.302158 -5.507356 -3.604236 -0.001936 -0.000759 -0.000024
18 H -1.028902 -5.368810 -4.022650 -0.000343 -0.000900 0.000166
19 H -1.891946 -1.940037 2.980515 -0.000307 0.000546 0.000067
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.32 |
----------------------------------------
| WALL | 0.01 | 15.41 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -535.49055706 -1.7D-04 0.00353 0.00088 0.18866 0.77082 631.9
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.21161 -0.00037
2 Stretch 2 3 1.47528 0.00122
3 Stretch 2 12 1.10792 0.00004
4 Stretch 3 4 1.39995 0.00115
5 Stretch 3 11 1.38810 -0.00353
6 Stretch 4 5 1.37616 -0.00316
7 Stretch 4 13 1.07933 -0.00045
8 Stretch 5 6 1.39812 -0.00156
9 Stretch 5 14 1.08461 0.00018
10 Stretch 6 7 1.37065 0.00065
11 Stretch 6 8 1.40182 -0.00125
12 Stretch 7 15 0.96089 -0.00131
13 Stretch 8 9 1.36398 0.00016
14 Stretch 8 11 1.39059 -0.00247
15 Stretch 9 10 1.43014 -0.00063
16 Stretch 10 16 1.08688 0.00016
17 Stretch 10 17 1.08244 -0.00181
18 Stretch 10 18 1.09159 -0.00004
19 Stretch 11 19 1.08188 -0.00015
20 Bend 1 2 3 124.73662 -0.00051
21 Bend 1 2 12 120.01032 -0.00047
22 Bend 2 3 4 121.26266 0.00042
23 Bend 2 3 11 119.23675 -0.00056
24 Bend 3 2 12 115.25305 0.00098
25 Bend 3 4 5 119.02427 -0.00037
26 Bend 3 4 13 119.55551 0.00023
27 Bend 3 11 8 122.01994 -0.00015
28 Bend 3 11 19 120.27429 -0.00023
29 Bend 4 3 11 119.49695 0.00014
30 Bend 4 5 6 121.56627 -0.00027
31 Bend 4 5 14 119.97291 -0.00008
32 Bend 5 4 13 121.42014 0.00014
33 Bend 5 6 7 120.39697 -0.00084
34 Bend 5 6 8 119.76820 -0.00010
35 Bend 6 5 14 118.44764 0.00034
36 Bend 6 7 15 108.49818 -0.00099
37 Bend 6 8 9 127.33897 0.00153
38 Bend 6 8 11 118.10290 0.00074
39 Bend 7 6 8 119.82875 0.00094
40 Bend 8 9 10 122.69035 0.00199
41 Bend 8 11 19 117.70481 0.00037
42 Bend 9 8 11 114.49515 -0.00228
43 Bend 9 10 16 104.16955 -0.00126
44 Bend 9 10 17 112.80486 0.00103
45 Bend 9 10 18 110.86135 0.00030
46 Bend 16 10 17 109.92000 -0.00001
47 Bend 16 10 18 109.17004 -0.00003
48 Bend 17 10 18 109.74467 -0.00010
49 Torsion 1 2 3 4 -0.45975 -0.00003
50 Torsion 1 2 3 11 -179.76222 0.00001
51 Torsion 2 3 4 5 -179.48581 0.00013
52 Torsion 2 3 4 13 0.41003 0.00006
53 Torsion 2 3 11 8 -179.66946 0.00005
54 Torsion 2 3 11 19 -0.03531 -0.00002
55 Torsion 3 4 5 6 -1.13623 -0.00018
56 Torsion 3 4 5 14 -179.79469 -0.00003
57 Torsion 3 11 8 6 -0.50959 -0.00017
58 Torsion 3 11 8 9 176.81707 -0.00024
59 Torsion 4 3 2 12 179.57152 -0.00002
60 Torsion 4 3 11 8 1.01557 0.00009
61 Torsion 4 3 11 19 -179.35027 0.00001
62 Torsion 4 5 6 7 -177.45461 0.00018
63 Torsion 4 5 6 8 1.64680 0.00010
64 Torsion 5 4 3 11 -0.18512 0.00008
65 Torsion 5 6 7 15 3.59267 0.00019
66 Torsion 5 6 8 9 -177.74170 0.00027
67 Torsion 5 6 8 11 -0.80184 0.00006
68 Torsion 6 5 4 13 178.96994 -0.00011
69 Torsion 6 8 9 10 -26.67616 0.00038
70 Torsion 6 8 11 19 179.84727 -0.00009
71 Torsion 7 6 5 14 1.22367 0.00002
72 Torsion 7 6 8 9 1.36486 0.00017
73 Torsion 7 6 8 11 178.30472 -0.00003
74 Torsion 8 6 5 14 -179.67492 -0.00005
75 Torsion 8 6 7 15 -175.50819 0.00027
76 Torsion 8 9 10 16 -178.63388 -0.00038
77 Torsion 8 9 10 17 62.19943 -0.00012
78 Torsion 8 9 10 18 -61.33375 -0.00098
79 Torsion 9 8 11 19 -2.82607 -0.00017
80 Torsion 10 9 8 11 156.29009 0.00050
81 Torsion 11 3 2 12 0.26905 0.00002
82 Torsion 11 3 4 13 179.71072 0.00001
83 Torsion 13 4 5 14 0.31149 0.00004
Using steepest descent step in mode 1 due to tiny eigenvalue= 5.5D-05 step=-2.2D-04
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.07763E-07
Largest S eigenvalue : 8.14757E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.08D-07 1.61D-06 3.09D-06 5.84D-06 8.15D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 563.8
Time prior to 1st pass: 563.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4906251297 -1.12D+03 8.83D-05 1.66D-04 568.8
d= 0,ls=0.0,diis 2 -535.4906507646 -2.56D-05 1.29D-05 1.18D-05 573.7
d= 0,ls=0.0,diis 3 -535.4906481555 2.61D-06 8.86D-06 4.05D-05 578.7
d= 0,ls=0.0,diis 4 -535.4906520133 -3.86D-06 1.33D-06 4.78D-07 583.6
d= 0,ls=0.0,diis 5 -535.4906520460 -3.27D-08 6.52D-07 1.33D-07 588.6
Total DFT energy = -535.490652045970
One electron energy = -1880.524965238768
Coulomb energy = 836.181795548379
Exchange-Corr. energy = -72.242737221820
Nuclear repulsion energy = 581.095254866238
Numeric. integr. density = 80.000006674199
Total iterative time = 24.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019301D+01
MO Center= -6.6D-02, 1.6D+00, 4.3D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.474934 4 C s 89 0.380397 4 C s
59 -0.304059 3 C s 60 -0.243514 3 C s
Vector 12 Occ=2.000000D+00 E=-1.096792D+00
MO Center= 1.2D+00, -6.5D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466920 7 O s 184 0.319386 7 O s
238 0.182920 9 O s 176 -0.158441 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070997D+00
MO Center= 3.3D-01, -1.9D+00, -6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.470091 9 O s 242 0.325750 9 O s
180 -0.200375 7 O s 184 -0.163376 7 O s
213 0.159440 8 C s 234 -0.158740 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046806D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483214 1 O s 10 0.315150 1 O s
35 0.215123 2 C s 2 -0.164859 1 O s
Vector 15 Occ=2.000000D+00 E=-8.787784D-01
MO Center= 7.9D-02, 4.3D-01, 5.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.220672 3 C s 296 0.217337 11 C s
93 0.208034 4 C s 122 0.198300 5 C s
151 0.173811 6 C s 209 0.174262 8 C s
Vector 16 Occ=2.000000D+00 E=-7.814024D-01
MO Center= 1.7D-01, -3.3D-01, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.256213 8 C s 93 0.235525 4 C s
122 0.210631 5 C s 267 0.192072 10 C s
296 -0.180764 11 C s
Vector 17 Occ=2.000000D+00 E=-7.785342D-01
MO Center= 2.1D-02, 5.1D-01, 1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.273997 3 C s 151 -0.250800 6 C s
122 -0.201450 5 C s 296 0.171143 11 C s
Vector 18 Occ=2.000000D+00 E=-7.115178D-01
MO Center= 3.1D-01, -1.5D+00, -9.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.326841 10 C s 93 -0.172242 4 C s
151 0.160724 6 C s
Vector 19 Occ=2.000000D+00 E=-6.663341D-01
MO Center= 4.2D-02, -6.7D-02, 1.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.219156 11 C s 35 0.202457 2 C s
151 0.174054 6 C s
Vector 20 Occ=2.000000D+00 E=-6.443438D-01
MO Center= 8.4D-02, 7.4D-01, 6.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229137 4 C s 35 -0.187937 2 C s
122 -0.187961 5 C s
Vector 21 Occ=2.000000D+00 E=-5.806072D-01
MO Center= -1.8D-01, -2.7D-01, 1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.221357 2 C s 209 0.164966 8 C s
Vector 22 Occ=2.000000D+00 E=-5.743975D-01
MO Center= 6.8D-01, -5.5D-02, -9.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.192335 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.345770D-01
MO Center= -9.8D-02, 7.9D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.123764 9 O py 38 0.118780 2 C pz
Vector 24 Occ=2.000000D+00 E=-5.088478D-01
MO Center= -3.1D-03, -5.1D-01, -8.7D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.160686 9 O py
Vector 25 Occ=2.000000D+00 E=-4.917368D-01
MO Center= -7.5D-02, 6.4D-01, 2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.185933 3 C s 130 -0.152712 5 C s
Vector 26 Occ=2.000000D+00 E=-4.808573D-01
MO Center= 2.9D-01, -2.1D+00, -9.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.184275 10 C px 239 0.181937 9 O px
243 0.157551 9 O px
Vector 27 Occ=2.000000D+00 E=-4.597925D-01
MO Center= -4.3D-02, 7.5D-01, 2.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.137317 6 C s 299 0.132891 11 C pz
182 0.129092 7 O py 8 0.123960 1 O py
Vector 28 Occ=2.000000D+00 E=-4.507058D-01
MO Center= -9.5D-03, 3.5D-01, 1.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.125982 7 O py 298 0.123160 11 C py
391 -0.122932 19 H s
Vector 29 Occ=2.000000D+00 E=-4.442969D-01
MO Center= -2.6D-03, -8.0D-01, -1.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.159217 10 C py
Vector 30 Occ=2.000000D+00 E=-4.354836D-01
MO Center= 3.5D-01, -1.8D-01, -6.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.178819 7 O px 185 0.156562 7 O px
Vector 31 Occ=2.000000D+00 E=-4.210273D-01
MO Center= -3.3D-02, 5.8D-02, 1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.182667 3 C s 8 0.180900 1 O py
182 -0.166578 7 O py
Vector 32 Occ=2.000000D+00 E=-4.063683D-01
MO Center= -6.8D-01, 1.5D+00, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.214468 1 O px 36 0.181648 2 C px
11 0.178003 1 O px
Vector 33 Occ=2.000000D+00 E=-3.952267D-01
MO Center= 3.2D-01, 2.6D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.193051 7 O py 186 0.159557 7 O py
96 -0.150519 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.858634D-01
MO Center= -1.6D-02, 3.3D-01, 8.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184337 4 C py 66 -0.158141 3 C py
Vector 35 Occ=2.000000D+00 E=-3.690167D-01
MO Center= 1.5D-01, -6.8D-01, -3.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.154687 7 O px
Vector 36 Occ=2.000000D+00 E=-3.441830D-01
MO Center= 1.3D-01, -8.7D-01, -2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.204757 9 O pz 245 0.187818 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.278113D-01
MO Center= 1.8D-01, -9.1D-01, -3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.249576 9 O px 243 0.235488 9 O px
235 0.171877 9 O px
Vector 38 Occ=2.000000D+00 E=-2.663618D-01
MO Center= 7.0D-02, 4.8D-01, 6.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189612 5 C px 297 -0.178402 11 C px
127 0.167409 5 C px 301 -0.154939 11 C px
Vector 39 Occ=2.000000D+00 E=-2.619839D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.321051 1 O pz 13 0.299313 1 O pz
5 0.222295 1 O pz 7 -0.190096 1 O px
43 0.190291 2 C s 11 -0.176822 1 O px
322 -0.164928 12 H s
Vector 40 Occ=2.000000D+00 E=-2.352060D-01
MO Center= 2.3D-01, -3.0D-01, -2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207118 9 O px 243 0.203489 9 O px
210 -0.161002 8 C px 214 -0.154753 8 C px
Vector 41 Occ=0.000000D+00 E=-6.714912D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274004 2 C px 73 0.214533 3 C px
156 0.211665 6 C px 11 -0.200403 1 O px
36 0.200890 2 C px 7 -0.185090 1 O px
102 -0.171651 4 C px 42 0.168890 2 C pz
43 0.165869 2 C s 104 -0.156174 4 C pz
Vector 42 Occ=0.000000D+00 E=-2.987908D-02
MO Center= 2.5D-01, 4.6D-01, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.533917 5 C pz 219 -0.499902 8 C py
305 0.491919 11 C px 275 -0.481727 10 C s
102 -0.437734 4 C px 43 -0.424885 2 C s
130 0.391273 5 C s 73 -0.362006 3 C px
218 -0.363131 8 C px 220 -0.331930 8 C pz
Vector 43 Occ=0.000000D+00 E=-2.404817D-02
MO Center= 1.9D+00, 5.0D-01, -2.8D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.740301 14 H s 275 -1.430786 10 C s
43 -1.113472 2 C s 133 1.079536 5 C pz
353 1.072692 15 H s 75 0.950296 3 C pz
131 -0.849838 5 C px 219 -0.642550 8 C py
352 0.538833 15 H s 132 -0.536006 5 C py
Vector 44 Occ=0.000000D+00 E=-3.222467D-03
MO Center= -1.8D-01, -2.6D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.143431 10 C s 43 1.876875 2 C s
393 -1.669527 19 H s 130 -1.496254 5 C s
383 -1.477120 18 H s 363 -1.364035 16 H s
75 -1.133114 3 C pz 307 1.078303 11 C pz
343 1.054684 14 H s 306 -1.048124 11 C py
Vector 45 Occ=0.000000D+00 E= 5.561701D-03
MO Center= -3.5D-01, 5.5D-01, 7.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.519242 3 C s 343 -2.368527 14 H s
43 2.268526 2 C s 133 -2.087486 5 C pz
393 -2.000286 19 H s 323 -1.973462 12 H s
75 -1.616024 3 C pz 130 -1.446673 5 C s
131 1.358724 5 C px 162 1.362914 6 C pz
Vector 46 Occ=0.000000D+00 E= 1.508906D-02
MO Center= 1.7D-02, 3.4D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.329636 10 C s 130 2.213886 5 C s
333 -2.222034 13 H s 43 -2.021637 2 C s
393 2.017968 19 H s 343 -1.775674 14 H s
103 1.488640 4 C py 306 1.469598 11 C py
72 -1.459347 3 C s 323 1.293937 12 H s
Vector 47 Occ=0.000000D+00 E= 2.293894D-02
MO Center= -1.4D-01, -1.5D+00, -8.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.125663 3 C s 130 -2.876172 5 C s
383 -2.307401 18 H s 363 2.127154 16 H s
275 -1.936465 10 C s 373 1.579172 17 H s
75 -1.372003 3 C pz 219 -1.368519 8 C py
104 -1.160223 4 C pz 102 1.136964 4 C px
Vector 48 Occ=0.000000D+00 E= 2.744585D-02
MO Center= -3.3D-01, -1.8D+00, 2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.896852 3 C s 130 -4.654502 5 C s
323 2.992209 12 H s 43 -2.506047 2 C s
104 -2.344112 4 C pz 393 -2.081314 19 H s
101 -2.000068 4 C s 162 1.585092 6 C pz
275 -1.548162 10 C s 159 1.392310 6 C s
Vector 49 Occ=0.000000D+00 E= 3.038389D-02
MO Center= 3.1D-01, -4.9D-01, -5.1D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.862930 5 C s 43 -3.114821 2 C s
333 2.917402 13 H s 103 -2.856049 4 C py
363 -2.663432 16 H s 159 2.483212 6 C s
75 2.131012 3 C pz 275 -2.140299 10 C s
132 1.989230 5 C py 73 -1.967846 3 C px
Vector 50 Occ=0.000000D+00 E= 3.733176D-02
MO Center= -2.6D-01, -6.3D-01, -7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.253513 2 C s 383 2.606028 18 H s
159 -2.298788 6 C s 72 -2.129065 3 C s
333 -1.811325 13 H s 75 -1.771666 3 C pz
373 -1.632852 17 H s 101 1.605936 4 C s
343 1.271648 14 H s 103 1.212631 4 C py
Vector 51 Occ=0.000000D+00 E= 4.939003D-02
MO Center= -6.6D-03, -5.2D-01, 5.5D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.473271 3 C s 393 -3.641932 19 H s
130 -3.540158 5 C s 343 -3.034135 14 H s
363 2.965275 16 H s 373 -2.926245 17 H s
75 -2.652724 3 C pz 133 -2.575953 5 C pz
104 -2.240263 4 C pz 307 2.230557 11 C pz
Vector 52 Occ=0.000000D+00 E= 5.639044D-02
MO Center= 8.2D-02, 6.0D-01, 1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.398396 14 H s 333 -4.412690 13 H s
132 -3.616683 5 C py 219 -2.930170 8 C py
103 2.766911 4 C py 101 2.702022 4 C s
323 2.561073 12 H s 393 -2.489184 19 H s
131 -2.222906 5 C px 353 -2.164188 15 H s
Vector 53 Occ=0.000000D+00 E= 6.114551D-02
MO Center= 2.8D-03, 5.2D-01, 7.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.971669 3 C s 130 -3.567293 5 C s
343 3.266251 14 H s 393 -2.459276 19 H s
333 -2.306089 13 H s 373 2.000302 17 H s
103 1.979589 4 C py 104 -1.954344 4 C pz
323 1.892458 12 H s 132 -1.876871 5 C py
Vector 54 Occ=0.000000D+00 E= 6.742850D-02
MO Center= 6.4D-01, 9.1D-02, -6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.315695 3 C s 43 -6.021920 2 C s
101 -4.947803 4 C s 130 -4.717930 5 C s
159 4.169336 6 C s 74 3.151726 3 C py
275 2.428375 10 C s 219 2.179467 8 C py
277 2.092449 10 C py 161 2.026413 6 C py
Vector 55 Occ=0.000000D+00 E= 6.911832D-02
MO Center= -7.7D-01, -1.8D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.814860 3 C s 130 -9.435747 5 C s
43 -6.026417 2 C s 101 -4.952245 4 C s
159 4.214081 6 C s 74 3.176012 3 C py
104 -2.950490 4 C pz 393 -2.724272 19 H s
307 2.565071 11 C pz 102 2.342719 4 C px
Vector 56 Occ=0.000000D+00 E= 8.460372D-02
MO Center= 1.9D+00, 8.0D-01, -2.5D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.738581 2 C s 75 -10.563110 3 C pz
133 -8.690447 5 C pz 159 -8.573238 6 C s
73 6.613231 3 C px 101 5.988554 4 C s
343 -5.662715 14 H s 131 5.273741 5 C px
130 -5.140250 5 C s 161 -4.564395 6 C py
Vector 57 Occ=0.000000D+00 E= 8.679724D-02
MO Center= 1.2D-01, 9.0D-01, 4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.221181 2 C s 159 -9.140859 6 C s
101 7.203894 4 C s 75 -5.961385 3 C pz
72 -4.931181 3 C s 132 -4.143942 5 C py
133 -4.087683 5 C pz 74 -4.043501 3 C py
333 -3.838326 13 H s 73 3.215540 3 C px
Vector 58 Occ=0.000000D+00 E= 9.727508D-02
MO Center= -2.7D-01, -1.4D+00, -2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.925622 8 C py 43 4.805512 2 C s
373 4.067261 17 H s 383 -3.704527 18 H s
275 3.410054 10 C s 276 -3.276036 10 C px
306 -2.965925 11 C py 75 -2.702609 3 C pz
130 -2.332926 5 C s 133 -2.180818 5 C pz
Vector 59 Occ=0.000000D+00 E= 1.012100D-01
MO Center= 3.5D-01, -7.5D-02, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.796672 2 C s 219 6.217624 8 C py
130 -4.129354 5 C s 275 4.107347 10 C s
133 -3.628990 5 C pz 131 3.262101 5 C px
343 -3.213183 14 H s 75 -3.197155 3 C pz
306 -3.164741 11 C py 159 -2.840087 6 C s
Vector 60 Occ=0.000000D+00 E= 1.041351D-01
MO Center= -2.2D-01, -4.0D-01, -2.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.301156 2 C s 75 -7.783105 3 C pz
159 -7.450188 6 C s 133 -7.039725 5 C pz
393 -6.591295 19 H s 343 -5.207605 14 H s
130 -4.786452 5 C s 162 4.809323 6 C pz
73 4.673567 3 C px 101 4.453319 4 C s
Vector 61 Occ=0.000000D+00 E= 1.121880D-01
MO Center= 5.1D-01, 1.1D+00, -5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.485865 2 C s 72 -13.919785 3 C s
159 -13.528751 6 C s 132 -6.764052 5 C py
101 6.395227 4 C s 343 5.403196 14 H s
75 -5.318135 3 C pz 46 -5.175963 2 C pz
74 -4.295241 3 C py 161 -4.287934 6 C py
Vector 62 Occ=0.000000D+00 E= 1.141284D-01
MO Center= -9.5D-01, -1.7D+00, 8.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.446041 10 C s 72 7.996625 3 C s
393 -6.482939 19 H s 307 6.367024 11 C pz
130 -5.990570 5 C s 306 -4.725702 11 C py
305 -4.648679 11 C px 75 -4.170300 3 C pz
43 3.607057 2 C s 323 -3.440654 12 H s
Vector 63 Occ=0.000000D+00 E= 1.190613D-01
MO Center= 2.9D-01, 5.7D-01, 4.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.763732 3 C s 130 -9.898205 5 C s
275 6.379193 10 C s 74 5.481717 3 C py
159 5.446068 6 C s 101 -4.604238 4 C s
104 -4.007464 4 C pz 103 3.268678 4 C py
43 -3.161846 2 C s 343 -3.147989 14 H s
Vector 64 Occ=0.000000D+00 E= 1.254431D-01
MO Center= -5.8D-02, -1.7D+00, -5.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.122134 3 C s 130 -15.804650 5 C s
43 -14.286079 2 C s 275 -12.260856 10 C s
159 11.118698 6 C s 219 -9.494081 8 C py
101 -7.139403 4 C s 162 6.466876 6 C pz
74 5.715493 3 C py 104 -5.559619 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.274951D-01
MO Center= -3.0D-01, -1.2D+00, -3.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.647586 2 C s 159 -9.611653 6 C s
275 -8.089325 10 C s 101 6.167413 4 C s
75 -5.994772 3 C pz 72 -5.311539 3 C s
73 4.880329 3 C px 306 -4.332363 11 C py
161 -4.261776 6 C py 373 4.084022 17 H s
Vector 66 Occ=0.000000D+00 E= 1.310442D-01
MO Center= -1.1D-01, 5.0D-01, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.347411 8 C py 130 -3.862694 5 C s
72 3.688286 3 C s 323 -3.574198 12 H s
277 3.330289 10 C py 363 3.317123 16 H s
43 3.001143 2 C s 74 2.794718 3 C py
104 -2.569179 4 C pz 275 2.296641 10 C s
Vector 67 Occ=0.000000D+00 E= 1.393627D-01
MO Center= 6.5D-03, -4.4D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.729711 3 C s 43 -5.560045 2 C s
101 -3.859516 4 C s 159 3.859148 6 C s
130 -3.711526 5 C s 363 3.584196 16 H s
373 -3.312558 17 H s 275 3.073454 10 C s
277 2.917677 10 C py 75 2.723715 3 C pz
Vector 68 Occ=0.000000D+00 E= 1.413967D-01
MO Center= -4.2D-01, -6.1D-01, 4.0D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.735185 3 C s 43 -13.783059 2 C s
159 12.563280 6 C s 101 -7.642548 4 C s
74 7.509497 3 C py 46 6.145913 2 C pz
75 5.838452 3 C pz 130 -5.237436 5 C s
323 -4.987876 12 H s 161 4.513017 6 C py
Vector 69 Occ=0.000000D+00 E= 1.462161D-01
MO Center= -4.7D-01, 4.3D-01, 5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.520384 2 C s 159 -9.211831 6 C s
132 -8.898579 5 C py 104 -7.740461 4 C pz
130 -7.751356 5 C s 73 7.495093 3 C px
75 -6.896685 3 C pz 333 -6.394604 13 H s
101 6.092598 4 C s 46 -6.060148 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.493703D-01
MO Center= -2.9D-01, 2.3D-01, 1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.447018 3 C s 43 -6.701592 2 C s
159 6.211325 6 C s 103 -6.178884 4 C py
101 -5.845724 4 C s 323 4.944514 12 H s
130 -4.843387 5 C s 333 4.796673 13 H s
104 -4.597475 4 C pz 162 -4.071096 6 C pz
Vector 71 Occ=0.000000D+00 E= 1.504779D-01
MO Center= 4.9D-01, 7.5D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.851914 2 C s 159 -8.440339 6 C s
75 -7.556437 3 C pz 333 -7.570161 13 H s
132 -7.298876 5 C py 103 7.177193 4 C py
101 6.999109 4 C s 130 -6.909902 5 C s
102 6.536271 4 C px 275 -4.982568 10 C s
Vector 72 Occ=0.000000D+00 E= 1.604949D-01
MO Center= 1.8D-01, 7.6D-01, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.863797 3 C s 343 -8.329090 14 H s
162 6.886044 6 C pz 130 -6.474366 5 C s
133 -6.467059 5 C pz 132 6.093744 5 C py
103 -5.095185 4 C py 74 4.813392 3 C py
43 -4.718203 2 C s 101 -4.720786 4 C s
Vector 73 Occ=0.000000D+00 E= 1.628552D-01
MO Center= -2.8D-01, -3.6D-01, 5.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.437076 3 C s 130 -23.050806 5 C s
43 -13.625881 2 C s 101 -12.579037 4 C s
159 11.801057 6 C s 74 10.180485 3 C py
104 -9.832988 4 C pz 393 -7.468404 19 H s
102 6.010020 4 C px 161 5.635927 6 C py
Vector 74 Occ=0.000000D+00 E= 1.658604D-01
MO Center= -1.7D-02, -7.9D-01, 5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.733086 2 C s 75 -10.533411 3 C pz
159 -9.711040 6 C s 393 -6.720316 19 H s
101 6.409092 4 C s 72 -5.658928 3 C s
323 4.517821 12 H s 307 4.410113 11 C pz
44 4.340206 2 C px 102 4.099490 4 C px
Vector 75 Occ=0.000000D+00 E= 1.711404D-01
MO Center= 2.9D-01, -7.1D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.654049 3 C s 130 -7.424091 5 C s
103 4.892547 4 C py 307 4.222334 11 C pz
333 -3.973775 13 H s 132 -3.911260 5 C py
104 -3.416560 4 C pz 102 3.053961 4 C px
343 3.031639 14 H s 75 -2.919059 3 C pz
Vector 76 Occ=0.000000D+00 E= 1.810210D-01
MO Center= -5.1D-01, -2.8D-02, 3.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.913366 2 C s 130 -14.368533 5 C s
104 -10.052054 4 C pz 75 -9.790909 3 C pz
159 -9.200649 6 C s 72 8.322900 3 C s
102 7.596146 4 C px 133 -7.476807 5 C pz
132 -4.704576 5 C py 161 -4.593298 6 C py
Vector 77 Occ=0.000000D+00 E= 1.844755D-01
MO Center= 5.7D-01, -3.7D-01, -6.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.721750 5 C s 104 13.905320 4 C pz
43 -13.809895 2 C s 72 -11.951874 3 C s
132 8.426713 5 C py 73 -8.204215 3 C px
75 8.193889 3 C pz 159 7.550078 6 C s
131 -6.914809 5 C px 218 -6.253514 8 C px
Vector 78 Occ=0.000000D+00 E= 1.911617D-01
MO Center= 7.3D-02, -2.0D-01, -5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.557679 2 C s 72 -16.454754 3 C s
159 -12.687640 6 C s 101 8.045914 4 C s
306 -6.229418 11 C py 73 5.664676 3 C px
130 5.467640 5 C s 46 -5.038028 2 C pz
131 4.962742 5 C px 343 -4.904486 14 H s
Vector 79 Occ=0.000000D+00 E= 1.980575D-01
MO Center= 2.9D-02, 3.3D-01, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.736096 2 C s 75 -10.273348 3 C pz
159 -9.690360 6 C s 161 -8.842544 6 C py
73 8.516047 3 C px 306 -6.316609 11 C py
130 -5.975725 5 C s 131 5.967338 5 C px
133 -5.665294 5 C pz 219 5.680020 8 C py
Vector 80 Occ=0.000000D+00 E= 2.027853D-01
MO Center= 1.9D-01, 8.9D-02, -1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.542406 3 C s 130 -42.678475 5 C s
104 -17.952117 4 C pz 101 -15.229962 4 C s
74 15.122496 3 C py 102 10.489818 4 C px
159 9.593766 6 C s 133 -8.600720 5 C pz
75 -8.422354 3 C pz 43 -7.841272 2 C s
Vector 81 Occ=0.000000D+00 E= 2.070244D-01
MO Center= 5.4D-01, -1.1D+00, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -26.535038 5 C s 72 26.220322 3 C s
133 -13.545833 5 C pz 219 13.336334 8 C py
74 11.178662 3 C py 75 -10.558664 3 C pz
162 10.447581 6 C pz 275 9.448877 10 C s
104 -9.306048 4 C pz 102 8.866089 4 C px
Vector 82 Occ=0.000000D+00 E= 2.217028D-01
MO Center= -1.7D-01, -3.1D-01, -9.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.160634 2 C s 159 -18.400965 6 C s
132 -12.037821 5 C py 104 -11.412574 4 C pz
219 -10.592001 8 C py 72 -9.706365 3 C s
101 8.368811 4 C s 46 -8.256312 2 C pz
102 7.266091 4 C px 130 -6.241364 5 C s
Vector 83 Occ=0.000000D+00 E= 2.357148D-01
MO Center= 2.1D-01, -1.7D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.666310 3 C s 130 -14.176844 5 C s
219 -8.589544 8 C py 275 -7.342058 10 C s
43 -7.061101 2 C s 159 6.696201 6 C s
104 -6.653412 4 C pz 73 4.754053 3 C px
213 4.743620 8 C s 307 4.406350 11 C pz
Vector 84 Occ=0.000000D+00 E= 2.404147D-01
MO Center= 1.6D-01, 1.0D+00, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 50.365384 5 C s 72 -41.918287 3 C s
104 26.820521 4 C pz 75 26.630513 3 C pz
43 -24.873037 2 C s 102 -19.541913 4 C px
133 17.968899 5 C pz 132 16.585933 5 C py
73 -13.980805 3 C px 159 12.732922 6 C s
Vector 85 Occ=0.000000D+00 E= 2.465210D-01
MO Center= 7.3D-02, -3.0D-01, -9.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.062808 3 C s 130 -21.046128 5 C s
275 14.916750 10 C s 101 -14.701479 4 C s
104 -11.115303 4 C pz 74 9.942962 3 C py
159 9.818633 6 C s 219 9.740211 8 C py
102 7.404222 4 C px 43 -7.338184 2 C s
Vector 86 Occ=0.000000D+00 E= 2.531676D-01
MO Center= 3.4D-01, 3.8D-02, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.447560 3 C s 130 -16.484654 5 C s
73 8.941929 3 C px 104 -8.561018 4 C pz
219 -7.030879 8 C py 131 6.696667 5 C px
75 -5.468291 3 C pz 133 -5.254052 5 C pz
306 4.993010 11 C py 160 -4.732763 6 C px
Vector 87 Occ=0.000000D+00 E= 2.556956D-01
MO Center= 4.7D-01, 1.5D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 16.524786 8 C py 306 -11.426424 11 C py
132 7.340679 5 C py 101 -6.595931 4 C s
159 6.536179 6 C s 393 -6.254645 19 H s
275 6.177953 10 C s 74 5.809894 3 C py
220 5.207253 8 C pz 75 5.108467 3 C pz
Vector 88 Occ=0.000000D+00 E= 2.623717D-01
MO Center= 1.3D-01, 5.1D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 40.767196 2 C s 72 -39.634193 3 C s
159 -31.794702 6 C s 101 22.446310 4 C s
74 -14.806643 3 C py 75 -14.831292 3 C pz
161 -13.710891 6 C py 130 13.595225 5 C s
162 -10.523491 6 C pz 275 -9.073989 10 C s
Vector 89 Occ=0.000000D+00 E= 2.676857D-01
MO Center= -3.9D-01, 5.3D-01, 5.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 68.051770 2 C s 159 -47.435451 6 C s
72 -41.235840 3 C s 101 31.834236 4 C s
75 -28.371643 3 C pz 132 -20.285941 5 C py
73 17.445893 3 C px 74 -14.362934 3 C py
161 -13.129969 6 C py 46 -10.012815 2 C pz
Vector 90 Occ=0.000000D+00 E= 2.770994D-01
MO Center= 2.7D-01, 1.5D-01, -7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.707553 2 C s 159 -25.540401 6 C s
75 -17.287557 3 C pz 101 13.288776 4 C s
72 -12.010598 3 C s 133 -11.539768 5 C pz
73 11.120276 3 C px 104 -10.826282 4 C pz
130 -9.507962 5 C s 161 -9.159872 6 C py
Vector 91 Occ=0.000000D+00 E= 2.775165D-01
MO Center= 8.5D-02, 6.5D-01, -1.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.139143 2 C s 130 -21.538510 5 C s
75 -20.777971 3 C pz 133 -16.877658 5 C pz
159 -16.640882 6 C s 72 13.508480 3 C s
73 13.040073 3 C px 104 -12.768350 4 C pz
131 9.523522 5 C px 102 8.341483 4 C px
Vector 92 Occ=0.000000D+00 E= 2.874019D-01
MO Center= -2.7D-01, -3.6D-01, 1.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.511022 3 C s 130 -26.097799 5 C s
275 -16.628069 10 C s 104 -15.380868 4 C pz
132 -9.789271 5 C py 102 9.510347 4 C px
219 -7.819052 8 C py 74 6.364087 3 C py
101 -6.095544 4 C s 307 6.019876 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.899124D-01
MO Center= 1.7D-01, 2.0D-02, 3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.153235 5 C s 72 25.697905 3 C s
75 -17.683181 3 C pz 43 16.844119 2 C s
104 -16.722781 4 C pz 275 -14.659080 10 C s
132 -13.086352 5 C py 219 -12.482898 8 C py
73 11.349559 3 C px 307 11.221562 11 C pz
Vector 94 Occ=0.000000D+00 E= 2.931389D-01
MO Center= -2.1D-01, 1.0D+00, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.891198 4 C py 219 7.622770 8 C py
307 -7.353800 11 C pz 220 6.793110 8 C pz
43 6.415509 2 C s 333 -5.822657 13 H s
343 5.743472 14 H s 132 -5.484617 5 C py
271 -5.256457 10 C s 45 -5.064245 2 C py
Vector 95 Occ=0.000000D+00 E= 3.035429D-01
MO Center= 1.1D-01, 4.5D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 40.300993 5 C s 43 -29.450378 2 C s
104 25.518078 4 C pz 72 -23.718176 3 C s
75 23.157355 3 C pz 132 20.761340 5 C py
159 18.718672 6 C s 102 -16.188854 4 C px
73 -14.760166 3 C px 133 10.155657 5 C pz
Vector 96 Occ=0.000000D+00 E= 3.132246D-01
MO Center= -1.7D-01, -1.2D+00, -7.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.316378 3 C s 130 -18.696337 5 C s
43 -8.687936 2 C s 101 -8.487331 4 C s
74 8.362552 3 C py 159 8.247815 6 C s
104 -7.536960 4 C pz 161 5.207451 6 C py
275 5.233464 10 C s 102 4.591437 4 C px
Vector 97 Occ=0.000000D+00 E= 3.244104D-01
MO Center= -1.1D-01, 1.7D-01, -6.9D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.188374 2 C s 159 -12.494824 6 C s
75 -8.693291 3 C pz 133 -8.215211 5 C pz
188 8.167207 7 O s 103 -7.536904 4 C py
161 -5.933603 6 C py 131 5.532869 5 C px
343 -5.163634 14 H s 101 5.070422 4 C s
Vector 98 Occ=0.000000D+00 E= 3.274226D-01
MO Center= -2.2D-01, -1.6D-02, 7.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 59.097677 3 C s 130 -43.028381 5 C s
104 -20.248536 4 C pz 74 18.680187 3 C py
101 -17.575718 4 C s 159 13.873509 6 C s
102 12.540214 4 C px 43 -11.284043 2 C s
133 -8.348491 5 C pz 161 7.903455 6 C py
Vector 99 Occ=0.000000D+00 E= 3.393592D-01
MO Center= 3.8D-01, -1.2D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.382940 2 C s 246 -6.196853 9 O s
133 -5.099083 5 C pz 126 4.981600 5 C s
161 -4.829483 6 C py 101 4.639302 4 C s
343 -4.644297 14 H s 271 4.368114 10 C s
131 4.194998 5 C px 103 3.846625 4 C py
Vector 100 Occ=0.000000D+00 E= 3.474041D-01
MO Center= 5.5D-01, -5.1D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.290897 2 C s 159 -15.943476 6 C s
219 -12.307620 8 C py 132 -12.240858 5 C py
72 -11.506532 3 C s 74 -11.184702 3 C py
306 9.112561 11 C py 101 8.604875 4 C s
104 -6.959374 4 C pz 75 -6.714031 3 C pz
Vector 101 Occ=0.000000D+00 E= 3.588427D-01
MO Center= 6.1D-02, -3.1D-02, 4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 14.232176 4 C py 306 12.686579 11 C py
393 10.367245 19 H s 333 -9.354938 13 H s
74 -7.839307 3 C py 246 7.722484 9 O s
72 -6.991901 3 C s 132 -6.835635 5 C py
343 6.106618 14 H s 133 5.708583 5 C pz
Vector 102 Occ=0.000000D+00 E= 3.597692D-01
MO Center= -4.2D-01, 4.7D-01, 1.0D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.332899 3 C s 130 -28.137595 5 C s
159 24.474343 6 C s 43 -21.636096 2 C s
74 19.033504 3 C py 101 -18.534789 4 C s
104 -10.097986 4 C pz 161 8.638268 6 C py
188 -8.320168 7 O s 46 8.106178 2 C pz
Vector 103 Occ=0.000000D+00 E= 3.642688D-01
MO Center= 8.8D-02, 1.7D-01, 2.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.736635 2 C s 159 -12.825270 6 C s
75 -10.898799 3 C pz 101 8.125721 4 C s
104 -7.865982 4 C pz 74 -6.701078 3 C py
73 6.508549 3 C px 161 -6.161408 6 C py
130 -5.942423 5 C s 132 -5.876797 5 C py
Vector 104 Occ=0.000000D+00 E= 3.673444D-01
MO Center= -6.7D-03, 1.1D-01, 9.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.029624 2 C s 159 -24.816244 6 C s
75 -15.392884 3 C pz 101 11.932304 4 C s
72 -11.825455 3 C s 104 -11.391961 4 C pz
162 -10.410960 6 C pz 161 -9.508578 6 C py
73 9.336686 3 C px 130 -9.296726 5 C s
Vector 105 Occ=0.000000D+00 E= 3.841828D-01
MO Center= -1.4D-02, -5.6D-02, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.477557 3 C s 130 -22.697126 5 C s
74 9.548686 3 C py 104 -9.121114 4 C pz
188 7.678077 7 O s 132 -6.950811 5 C py
162 6.574506 6 C pz 133 -6.274862 5 C pz
103 6.221443 4 C py 102 6.005573 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864171D-01
MO Center= -3.2D-01, 5.2D-01, 8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.790992 5 C s 75 5.085258 3 C pz
68 -4.966513 3 C s 43 -4.901290 2 C s
275 4.477761 10 C s 104 4.325175 4 C pz
72 -3.550919 3 C s 132 3.389007 5 C py
300 3.151750 11 C s 103 -3.075594 4 C py
Vector 107 Occ=0.000000D+00 E= 3.974090D-01
MO Center= 3.9D-01, -4.6D-01, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.553942 3 C s 159 22.027431 6 C s
43 -21.879796 2 C s 101 -16.373731 4 C s
74 12.863901 3 C py 130 -12.066506 5 C s
219 11.895047 8 C py 275 9.807113 10 C s
75 8.840133 3 C pz 306 -7.881979 11 C py
Vector 108 Occ=0.000000D+00 E= 4.307929D-01
MO Center= -1.3D-01, -7.4D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.420855 5 C s 75 12.154030 3 C pz
72 -11.651773 3 C s 43 -11.536428 2 C s
104 9.090990 4 C pz 159 8.705277 6 C s
73 -7.343846 3 C px 133 6.847854 5 C pz
102 -6.029269 4 C px 300 5.529122 11 C s
Vector 109 Occ=0.000000D+00 E= 4.419578D-01
MO Center= -1.3D-01, -1.1D+00, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 -6.435185 11 C py 300 6.324215 11 C s
74 5.955170 3 C py 219 4.766444 8 C py
75 4.639822 3 C pz 307 -4.399976 11 C pz
39 -3.646072 2 C s 45 -3.520456 2 C py
159 3.258534 6 C s 68 2.762096 3 C s
Vector 110 Occ=0.000000D+00 E= 4.498799D-01
MO Center= 3.2D-01, 4.0D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.211337 2 C s 159 -30.791479 6 C s
75 -21.645574 3 C pz 101 17.752972 4 C s
72 -17.299728 3 C s 73 13.221664 3 C px
188 11.626852 7 O s 132 -9.831125 5 C py
133 -9.574933 5 C pz 74 -8.886625 3 C py
Vector 111 Occ=0.000000D+00 E= 4.603709D-01
MO Center= 9.7D-02, 1.1D+00, -6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.964168 5 C s 72 -13.999271 3 C s
75 6.610291 3 C pz 104 5.921037 4 C pz
275 -5.088654 10 C s 213 4.943168 8 C s
132 4.602924 5 C py 219 -4.591885 8 C py
101 4.518218 4 C s 14 -4.283622 1 O s
Vector 112 Occ=0.000000D+00 E= 4.693589D-01
MO Center= 1.1D-01, -4.9D-02, -1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.256607 11 C s 39 3.958460 2 C s
271 -3.423864 10 C s 155 -3.377176 6 C s
72 -3.252628 3 C s 97 -3.200404 4 C s
213 -2.979935 8 C s 130 2.522434 5 C s
307 -2.333215 11 C pz 162 2.212976 6 C pz
Vector 113 Occ=0.000000D+00 E= 4.787549D-01
MO Center= -3.7D-01, 7.0D-01, 3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.588879 3 C s 43 -12.054819 2 C s
130 -10.365861 5 C s 159 9.615000 6 C s
39 -7.319307 2 C s 101 -5.745618 4 C s
14 5.035730 1 O s 126 5.047062 5 C s
213 4.285542 8 C s 219 -4.180284 8 C py
Vector 114 Occ=0.000000D+00 E= 4.877369D-01
MO Center= -7.5D-02, 5.3D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 5.208831 8 C py 300 -4.320544 11 C s
126 -4.126082 5 C s 72 -4.092855 3 C s
271 4.039091 10 C s 188 3.277691 7 O s
130 2.856005 5 C s 323 2.865226 12 H s
43 -2.773833 2 C s 275 2.775518 10 C s
Vector 115 Occ=0.000000D+00 E= 5.040593D-01
MO Center= -8.4D-02, 9.1D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -13.978712 3 C pz 43 13.171460 2 C s
97 -12.566957 4 C s 130 -11.561700 5 C s
159 -10.543762 6 C s 73 8.783614 3 C px
126 8.569875 5 C s 132 -8.190281 5 C py
101 8.001224 4 C s 300 -7.195399 11 C s
center of mass
--------------
x = 0.04778472 y = 0.07824619 z = 0.07649362
moments of inertia (a.u.)
------------------
2969.618538616165 359.426983231951 670.711099102139
359.426983231951 1633.538190332300 -901.761122489387
670.711099102139 -901.761122489387 2132.092907510752
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.667813 -2.143106 -2.143106 4.954025
1 0 1 0 -0.879588 -1.001765 -1.001765 1.123941
1 0 0 1 -1.477963 -1.477425 -1.477425 1.476887
2 2 0 0 -47.175927 -132.791948 -132.791948 218.407969
2 1 1 0 5.202018 92.483761 92.483761 -179.765505
2 1 0 1 -2.064574 179.775853 179.775853 -361.616281
2 0 2 0 -51.638602 -501.453684 -501.453684 951.268766
2 0 1 1 -6.427471 -241.671325 -241.671325 476.915178
2 0 0 2 -46.824058 -359.443724 -359.443724 672.063390
Line search:
step= 1.00 grad=-1.1D-04 hess= 1.2D-05 energy= -535.490652 mode=restrict
new step= 4.00 predicted energy= -535.490787
--------
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 -1.29903974 2.74344506 2.53427393
2 C 6.0000 -1.21699875 1.56435157 2.26574190
3 C 6.0000 -0.52014426 1.01095015 1.09177786
4 C 6.0000 0.11312630 1.84650304 0.16528938
5 C 6.0000 0.74701351 1.28282663 -0.92210038
6 C 6.0000 0.78712124 -0.10288933 -1.11068403
7 O 8.0000 1.46156508 -0.64271952 -2.17281964
8 C 6.0000 0.14387509 -0.95155234 -0.19438346
9 O 8.0000 0.12350735 -2.31532819 -0.22108002
10 C 6.0000 0.26265510 -3.05798893 -1.43634368
11 C 6.0000 -0.50189363 -0.36657576 0.89241947
12 H 1.0000 -1.68591180 0.80548694 2.92393747
13 H 1.0000 0.09738805 2.91619357 0.31279929
14 H 1.0000 1.24590812 1.91660215 -1.64732814
15 H 1.0000 1.89509988 0.06474272 -2.66391018
16 H 1.0000 0.17021898 -4.09932931 -1.13869107
17 H 1.0000 1.22599484 -2.89422414 -1.90876053
18 H 1.0000 -0.53977153 -2.81294121 -2.13367509
19 H 1.0000 -0.99521032 -1.02811348 1.59277782
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 580.9595183651
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
4.8953451411 0.9549659460 1.8338770133
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.13139E-07
Largest S eigenvalue : 8.21040E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.13D-07 1.61D-06 3.19D-06 5.93D-06 8.21D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 588.9
Time prior to 1st pass: 588.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4905445647 -1.12D+03 2.64D-04 1.47D-03 593.9
d= 0,ls=0.0,diis 2 -535.4907798858 -2.35D-04 2.54D-05 4.00D-05 598.8
d= 0,ls=0.0,diis 3 -535.4907759973 3.89D-06 1.55D-05 8.61D-05 603.8
d= 0,ls=0.0,diis 4 -535.4907849199 -8.92D-06 3.82D-06 3.22D-06 608.8
d= 0,ls=0.0,diis 5 -535.4907852603 -3.40D-07 1.23D-06 3.93D-07 613.7
Total DFT energy = -535.490785260270
One electron energy = -1880.255364437448
Coulomb energy = 836.040817562333
Exchange-Corr. energy = -72.235756750248
Nuclear repulsion energy = 580.959518365093
Numeric. integr. density = 80.000010536084
Total iterative time = 24.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019336D+01
MO Center= -9.0D-02, 1.6D+00, 4.6D-01, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.464518 4 C s 89 0.372057 4 C s
59 -0.320055 3 C s 60 -0.256323 3 C s
Vector 12 Occ=2.000000D+00 E=-1.096993D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466622 7 O s 184 0.319328 7 O s
238 0.184030 9 O s 176 -0.158323 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070817D+00
MO Center= 3.3D-01, -1.9D+00, -6.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469704 9 O s 242 0.325526 9 O s
180 -0.201903 7 O s 184 -0.164425 7 O s
213 0.158487 8 C s 234 -0.158606 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046562D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483303 1 O s 10 0.315433 1 O s
35 0.215015 2 C s 2 -0.164882 1 O s
Vector 15 Occ=2.000000D+00 E=-8.781147D-01
MO Center= 7.7D-02, 4.3D-01, 5.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221280 3 C s 296 0.217314 11 C s
93 0.208772 4 C s 122 0.198242 5 C s
151 0.173807 6 C s 209 0.173687 8 C s
Vector 16 Occ=2.000000D+00 E=-7.808445D-01
MO Center= 1.6D-01, -3.7D-01, -2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.265637 8 C s 93 -0.238255 4 C s
267 -0.194588 10 C s 122 -0.189403 5 C s
296 0.164326 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783701D-01
MO Center= 3.4D-02, 5.5D-01, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.266535 3 C s 151 -0.246599 6 C s
122 -0.221973 5 C s 296 0.186795 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112602D-01
MO Center= 3.1D-01, -1.5D+00, -9.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.328095 10 C s 93 -0.171253 4 C s
151 0.158838 6 C s
Vector 19 Occ=2.000000D+00 E=-6.668152D-01
MO Center= 4.3D-02, -6.9D-02, 1.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218930 11 C s 35 0.203389 2 C s
151 0.174778 6 C s
Vector 20 Occ=2.000000D+00 E=-6.443727D-01
MO Center= 8.7D-02, 7.4D-01, 6.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229632 4 C s 122 -0.188340 5 C s
35 -0.187015 2 C s
Vector 21 Occ=2.000000D+00 E=-5.805672D-01
MO Center= -1.7D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223068 2 C s 209 0.169040 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745767D-01
MO Center= 6.7D-01, -5.4D-02, -9.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.189951 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.341262D-01
MO Center= -9.6D-02, 7.1D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121920 9 O py 38 0.118405 2 C pz
321 0.110530 12 H s 96 -0.109849 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.089479D-01
MO Center= -3.4D-03, -5.0D-01, -7.0D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163568 9 O py
Vector 25 Occ=2.000000D+00 E=-4.913286D-01
MO Center= -8.4D-02, 6.3D-01, 2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.189907 3 C s 130 -0.155398 5 C s
Vector 26 Occ=2.000000D+00 E=-4.809829D-01
MO Center= 3.0D-01, -2.1D+00, -9.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.183936 10 C px 239 0.181027 9 O px
243 0.156772 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594613D-01
MO Center= -5.4D-02, 7.7D-01, 3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.137126 6 C s 299 0.133430 11 C pz
182 0.128171 7 O py 8 0.127181 1 O py
Vector 28 Occ=2.000000D+00 E=-4.506620D-01
MO Center= -1.7D-02, 2.2D-01, 1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.124057 11 C py 391 -0.123669 19 H s
182 0.120444 7 O py
Vector 29 Occ=2.000000D+00 E=-4.440166D-01
MO Center= 2.2D-02, -7.0D-01, -1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.153726 10 C py
Vector 30 Occ=2.000000D+00 E=-4.354279D-01
MO Center= 3.6D-01, -1.9D-01, -6.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.181338 7 O px 185 0.158920 7 O px
Vector 31 Occ=2.000000D+00 E=-4.213361D-01
MO Center= -4.8D-02, 7.4D-02, 1.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.182648 1 O py 72 -0.177924 3 C s
182 -0.163378 7 O py
Vector 32 Occ=2.000000D+00 E=-4.063865D-01
MO Center= -6.9D-01, 1.5D+00, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.214911 1 O px 36 0.182472 2 C px
11 0.178404 1 O px
Vector 33 Occ=2.000000D+00 E=-3.949855D-01
MO Center= 3.3D-01, 2.4D-01, -3.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.196133 7 O py 186 0.162831 7 O py
Vector 34 Occ=2.000000D+00 E=-3.860367D-01
MO Center= -2.3D-02, 3.2D-01, 9.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184051 4 C py 66 -0.158020 3 C py
Vector 35 Occ=2.000000D+00 E=-3.691786D-01
MO Center= 1.5D-01, -7.0D-01, -3.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.152875 7 O px
Vector 36 Occ=2.000000D+00 E=-3.437884D-01
MO Center= 1.3D-01, -8.0D-01, -2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.200237 9 O pz 245 0.183940 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.272622D-01
MO Center= 1.9D-01, -9.6D-01, -3.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.248748 9 O px 243 0.234826 9 O px
235 0.171314 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661352D-01
MO Center= 6.8D-02, 4.9D-01, 7.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189799 5 C px 297 -0.178358 11 C px
127 0.167585 5 C px 301 -0.155325 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620299D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.321434 1 O pz 13 0.299569 1 O pz
5 0.222561 1 O pz 43 0.195848 2 C s
7 -0.188370 1 O px 11 -0.175223 1 O px
322 -0.165236 12 H s
Vector 40 Occ=2.000000D+00 E=-2.353218D-01
MO Center= 2.2D-01, -3.0D-01, -2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207332 9 O px 243 0.203671 9 O px
210 -0.160962 8 C px 214 -0.154593 8 C px
Vector 41 Occ=0.000000D+00 E=-6.747595D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.272887 2 C px 156 0.212625 6 C px
73 0.211272 3 C px 11 -0.199986 1 O px
36 0.200639 2 C px 7 -0.184817 1 O px
102 -0.174473 4 C px 42 0.168214 2 C pz
152 0.157039 6 C px 104 -0.152030 4 C pz
Vector 42 Occ=0.000000D+00 E=-3.007662D-02
MO Center= 2.4D-01, 4.5D-01, -1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.504776 5 C pz 219 -0.503934 8 C py
275 -0.487302 10 C s 305 0.485194 11 C px
102 -0.424274 4 C px 130 0.363160 5 C s
218 -0.359916 8 C px 43 -0.357347 2 C s
220 -0.340573 8 C pz 73 -0.332702 3 C px
Vector 43 Occ=0.000000D+00 E=-2.450037D-02
MO Center= 1.9D+00, 4.7D-01, -2.9D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.715164 14 H s 275 -1.408640 10 C s
353 1.076224 15 H s 43 -1.064138 2 C s
133 1.052588 5 C pz 75 0.914235 3 C pz
131 -0.827768 5 C px 219 -0.623880 8 C py
352 0.545447 15 H s 132 -0.535382 5 C py
Vector 44 Occ=0.000000D+00 E=-3.162247D-03
MO Center= -1.8D-01, -2.6D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.149442 10 C s 43 1.881166 2 C s
393 -1.657204 19 H s 130 -1.494014 5 C s
383 -1.483303 18 H s 363 -1.379654 16 H s
75 -1.135794 3 C pz 307 1.075965 11 C pz
343 1.051641 14 H s 306 -1.040102 11 C py
Vector 45 Occ=0.000000D+00 E= 5.521399D-03
MO Center= -3.3D-01, 5.8D-01, 7.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.577458 3 C s 343 -2.387836 14 H s
43 2.227035 2 C s 133 -2.099006 5 C pz
393 -1.986047 19 H s 323 -1.951638 12 H s
75 -1.627707 3 C pz 130 -1.487295 5 C s
162 1.381103 6 C pz 131 1.366100 5 C px
Vector 46 Occ=0.000000D+00 E= 1.498960D-02
MO Center= -5.3D-03, 3.1D-01, -3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.295382 10 C s 130 2.203564 5 C s
333 -2.206638 13 H s 393 2.055019 19 H s
43 -1.995300 2 C s 343 -1.766004 14 H s
103 1.489499 4 C py 306 1.489486 11 C py
72 -1.457349 3 C s 323 1.294783 12 H s
Vector 47 Occ=0.000000D+00 E= 2.294225D-02
MO Center= -1.3D-01, -1.5D+00, -8.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.029519 3 C s 130 -2.819624 5 C s
383 -2.325152 18 H s 363 2.158800 16 H s
275 -1.911026 10 C s 373 1.578716 17 H s
75 -1.353381 3 C pz 219 -1.349207 8 C py
104 -1.130543 4 C pz 102 1.113138 4 C px
Vector 48 Occ=0.000000D+00 E= 2.735694D-02
MO Center= -3.3D-01, -1.7D+00, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.048808 3 C s 130 -4.775718 5 C s
323 2.978286 12 H s 43 -2.597057 2 C s
104 -2.362673 4 C pz 101 -2.106987 4 C s
393 -2.021958 19 H s 162 1.638196 6 C pz
159 1.512791 6 C s 275 -1.506968 10 C s
Vector 49 Occ=0.000000D+00 E= 3.033494D-02
MO Center= 2.9D-01, -5.6D-01, -7.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.752767 5 C s 43 -3.070870 2 C s
333 2.871423 13 H s 103 -2.811661 4 C py
363 -2.733246 16 H s 159 2.478219 6 C s
275 -2.225264 10 C s 75 2.057483 3 C pz
132 1.957750 5 C py 73 -1.904993 3 C px
Vector 50 Occ=0.000000D+00 E= 3.733047D-02
MO Center= -2.3D-01, -6.1D-01, -7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.233800 2 C s 383 2.570090 18 H s
159 -2.360863 6 C s 72 -2.092838 3 C s
333 -1.831643 13 H s 75 -1.782255 3 C pz
373 -1.664333 17 H s 101 1.631534 4 C s
343 1.285876 14 H s 103 1.228347 4 C py
Vector 51 Occ=0.000000D+00 E= 4.925299D-02
MO Center= 8.7D-03, -4.8D-01, 5.2D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.346034 3 C s 393 -3.564916 19 H s
130 -3.415915 5 C s 343 -3.109189 14 H s
363 2.966283 16 H s 373 -2.942145 17 H s
75 -2.590346 3 C pz 133 -2.562701 5 C pz
333 2.241321 13 H s 307 2.177440 11 C pz
Vector 52 Occ=0.000000D+00 E= 5.630268D-02
MO Center= 8.0D-02, 5.9D-01, 1.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.352286 14 H s 333 -4.394104 13 H s
132 -3.610955 5 C py 219 -2.872181 8 C py
103 2.752291 4 C py 101 2.725052 4 C s
323 2.590881 12 H s 393 -2.540986 19 H s
131 -2.178766 5 C px 74 -2.145756 3 C py
Vector 53 Occ=0.000000D+00 E= 6.101337D-02
MO Center= -1.4D-03, 5.0D-01, 7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.152614 3 C s 130 -3.733128 5 C s
343 3.240939 14 H s 393 -2.540923 19 H s
333 -2.303653 13 H s 373 2.041841 17 H s
104 -2.018704 4 C pz 103 1.969604 4 C py
323 1.941252 12 H s 132 -1.848218 5 C py
Vector 54 Occ=0.000000D+00 E= 6.740924D-02
MO Center= 6.4D-01, 7.1D-02, -6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.619008 3 C s 43 -6.420269 2 C s
101 -5.143023 4 C s 130 -4.807926 5 C s
159 4.532262 6 C s 74 3.205059 3 C py
275 2.410813 10 C s 161 2.189507 6 C py
277 2.099344 10 C py 219 2.023979 8 C py
Vector 55 Occ=0.000000D+00 E= 6.925461D-02
MO Center= -8.0D-01, -1.6D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.724912 3 C s 130 -9.456990 5 C s
43 -5.813608 2 C s 101 -4.929221 4 C s
159 4.213559 6 C s 74 3.142077 3 C py
104 -2.965512 4 C pz 393 -2.683581 19 H s
307 2.595463 11 C pz 102 2.370910 4 C px
Vector 56 Occ=0.000000D+00 E= 8.447063D-02
MO Center= 1.8D+00, 8.1D-01, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.980500 2 C s 75 -10.161392 3 C pz
133 -8.401952 5 C pz 159 -8.202250 6 C s
73 6.392149 3 C px 101 5.643547 4 C s
343 -5.613733 14 H s 131 5.152590 5 C px
130 -5.073581 5 C s 104 -4.431181 4 C pz
Vector 57 Occ=0.000000D+00 E= 8.693884D-02
MO Center= 1.5D-01, 8.8D-01, 3.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.648419 2 C s 159 -9.525064 6 C s
101 7.443389 4 C s 75 -6.212279 3 C pz
72 -4.887699 3 C s 133 -4.310507 5 C pz
132 -4.250604 5 C py 74 -4.120814 3 C py
333 -3.794151 13 H s 73 3.397387 3 C px
Vector 58 Occ=0.000000D+00 E= 9.725241D-02
MO Center= -2.7D-01, -1.3D+00, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.446941 2 C s 219 5.172725 8 C py
373 4.048473 17 H s 383 -3.573053 18 H s
275 3.397549 10 C s 276 -3.199850 10 C px
306 -3.192035 11 C py 75 -2.971154 3 C pz
133 -2.480000 5 C pz 130 -2.413308 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011332D-01
MO Center= 3.4D-01, -1.2D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.040803 2 C s 219 6.041820 8 C py
130 -4.263536 5 C s 275 3.857025 10 C s
133 -3.819766 5 C pz 75 -3.382914 3 C pz
131 3.357368 5 C px 343 -3.361157 14 H s
306 -3.167534 11 C py 159 -3.142662 6 C s
Vector 60 Occ=0.000000D+00 E= 1.041554D-01
MO Center= -2.1D-01, -4.4D-01, -2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.629306 2 C s 159 -7.986637 6 C s
75 -7.888485 3 C pz 133 -6.965533 5 C pz
393 -6.442415 19 H s 275 -4.980655 10 C s
343 -4.965092 14 H s 73 4.768837 3 C px
101 4.777991 4 C s 162 4.766032 6 C pz
Vector 61 Occ=0.000000D+00 E= 1.122332D-01
MO Center= 5.3D-01, 1.1D+00, -5.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.235001 2 C s 72 -14.154716 3 C s
159 -13.639500 6 C s 132 -6.703969 5 C py
101 6.431313 4 C s 343 5.497756 14 H s
46 -5.125252 2 C pz 75 -5.032093 3 C pz
74 -4.400574 3 C py 161 -4.287588 6 C py
Vector 62 Occ=0.000000D+00 E= 1.141840D-01
MO Center= -9.4D-01, -1.7D+00, 8.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.373392 10 C s 72 7.807265 3 C s
393 -6.486084 19 H s 307 6.425647 11 C pz
130 -5.886033 5 C s 306 -4.706708 11 C py
305 -4.649632 11 C px 75 -4.212180 3 C pz
43 3.670971 2 C s 323 -3.429751 12 H s
Vector 63 Occ=0.000000D+00 E= 1.190028D-01
MO Center= 3.3D-01, 5.6D-01, 5.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.516348 3 C s 130 -10.637213 5 C s
159 6.554279 6 C s 275 6.153408 10 C s
74 5.794556 3 C py 101 -5.255845 4 C s
43 -4.498009 2 C s 104 -4.190242 4 C pz
103 3.359700 4 C py 343 -3.313263 14 H s
Vector 64 Occ=0.000000D+00 E= 1.253444D-01
MO Center= -8.4D-02, -1.8D+00, -5.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.071635 3 C s 130 -15.504425 5 C s
43 -13.368849 2 C s 275 -12.513561 10 C s
159 10.816368 6 C s 219 -9.335558 8 C py
101 -6.905702 4 C s 162 6.385496 6 C pz
74 5.472644 3 C py 104 -5.462789 4 C pz
Vector 65 Occ=0.000000D+00 E= 1.276603D-01
MO Center= -2.9D-01, -1.1D+00, -3.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.232132 2 C s 159 -9.567361 6 C s
275 -7.542159 10 C s 101 6.001856 4 C s
75 -5.688409 3 C pz 72 -5.257408 3 C s
73 4.751074 3 C px 306 -4.279769 11 C py
161 -4.116329 6 C py 373 4.048791 17 H s
Vector 66 Occ=0.000000D+00 E= 1.312799D-01
MO Center= -1.2D-01, 4.7D-01, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.641417 8 C py 130 -4.056373 5 C s
323 -3.711200 12 H s 43 3.656074 2 C s
72 3.541745 3 C s 277 3.486484 10 C py
363 3.382778 16 H s 74 2.845384 3 C py
104 -2.721748 4 C pz 275 2.586118 10 C s
Vector 67 Occ=0.000000D+00 E= 1.393198D-01
MO Center= 3.1D-02, -4.7D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.659809 3 C s 43 -4.881439 2 C s
363 3.843794 16 H s 101 -3.473808 4 C s
130 -3.361396 5 C s 373 -3.305583 17 H s
159 3.211209 6 C s 275 3.219053 10 C s
277 3.175864 10 C py 220 2.531762 8 C pz
Vector 68 Occ=0.000000D+00 E= 1.411736D-01
MO Center= -4.5D-01, -6.1D-01, -2.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.177443 3 C s 43 -13.967279 2 C s
159 12.927212 6 C s 101 -7.878562 4 C s
74 7.441803 3 C py 46 5.984379 2 C pz
75 5.747917 3 C pz 130 -5.679772 5 C s
323 -4.581734 12 H s 161 4.482389 6 C py
Vector 69 Occ=0.000000D+00 E= 1.461045D-01
MO Center= -4.5D-01, 4.9D-01, 4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.093819 2 C s 159 -9.924621 6 C s
132 -8.946040 5 C py 73 7.588131 3 C px
104 -7.515033 4 C pz 130 -7.244045 5 C s
75 -6.974362 3 C pz 101 6.486511 4 C s
333 -6.389391 13 H s 46 -6.146436 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.495273D-01
MO Center= -3.1D-01, 1.3D-01, 1.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.126988 3 C s 130 -5.849808 5 C s
104 -5.386641 4 C pz 103 -5.303375 4 C py
323 5.198919 12 H s 101 -4.899280 4 C s
159 4.909751 6 C s 275 -4.550890 10 C s
43 -4.343346 2 C s 393 -4.197178 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504348D-01
MO Center= 4.8D-01, 9.0D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.072460 2 C s 159 -8.820609 6 C s
333 -8.099179 13 H s 103 7.855534 4 C py
132 -7.749646 5 C py 75 -7.488095 3 C pz
101 7.339206 4 C s 130 -6.708203 5 C s
102 6.285581 4 C px 343 4.962502 14 H s
Vector 72 Occ=0.000000D+00 E= 1.604472D-01
MO Center= 2.0D-01, 7.5D-01, -4.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.808627 3 C s 343 -8.506994 14 H s
162 6.796726 6 C pz 133 -6.448298 5 C pz
132 6.317284 5 C py 103 -5.024808 4 C py
130 -4.878362 5 C s 333 4.290570 13 H s
74 4.105040 3 C py 43 -3.992930 2 C s
Vector 73 Occ=0.000000D+00 E= 1.627515D-01
MO Center= -2.5D-01, -3.6D-01, 5.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.713781 3 C s 130 -23.056023 5 C s
43 -14.039378 2 C s 101 -13.116223 4 C s
159 12.414915 6 C s 74 10.446037 3 C py
104 -9.826323 4 C pz 393 -7.227365 19 H s
161 5.719613 6 C py 102 5.680470 4 C px
Vector 74 Occ=0.000000D+00 E= 1.655096D-01
MO Center= -4.5D-02, -8.7D-01, 5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.267877 2 C s 75 -10.524318 3 C pz
159 -9.472771 6 C s 393 -7.002854 19 H s
101 5.959082 4 C s 323 4.762095 12 H s
307 4.539633 11 C pz 102 4.444304 4 C px
44 4.293171 2 C px 72 -4.213034 3 C s
Vector 75 Occ=0.000000D+00 E= 1.710045D-01
MO Center= 3.0D-01, -6.7D-01, -8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.778299 3 C s 130 -6.952067 5 C s
103 4.932818 4 C py 43 -4.100107 2 C s
307 4.101595 11 C pz 333 -4.051134 13 H s
132 -3.596100 5 C py 343 3.298641 14 H s
306 2.931653 11 C py 104 -2.844217 4 C pz
Vector 76 Occ=0.000000D+00 E= 1.808857D-01
MO Center= -5.2D-01, 1.7D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.648999 2 C s 130 -12.548449 5 C s
75 -8.768360 3 C pz 104 -8.309098 4 C pz
159 -7.990150 6 C s 72 7.515098 3 C s
102 7.086143 4 C px 133 -7.098805 5 C pz
333 5.022147 13 H s 74 4.338072 3 C py
Vector 77 Occ=0.000000D+00 E= 1.848777D-01
MO Center= 5.9D-01, -6.0D-01, -8.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.547684 5 C s 104 15.334792 4 C pz
43 -14.862728 2 C s 72 -14.715875 3 C s
75 9.521246 3 C pz 132 9.130541 5 C py
73 -8.389366 3 C px 159 7.943643 6 C s
131 -6.961717 5 C px 102 -6.372545 4 C px
Vector 78 Occ=0.000000D+00 E= 1.911734D-01
MO Center= 1.4D-01, -1.0D-01, -5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.211116 2 C s 72 -14.082796 3 C s
159 -13.240009 6 C s 101 7.989046 4 C s
73 6.137720 3 C px 306 -5.616796 11 C py
131 5.444422 5 C px 46 -5.112425 2 C pz
133 -4.790226 5 C pz 343 -4.775635 14 H s
Vector 79 Occ=0.000000D+00 E= 1.979153D-01
MO Center= -4.1D-03, 2.8D-01, 5.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.725028 2 C s 159 -10.546293 6 C s
75 -10.152441 3 C pz 161 -8.936626 6 C py
73 8.717014 3 C px 306 -6.475856 11 C py
131 6.232674 5 C px 133 -5.737011 5 C pz
219 5.667985 8 C py 130 -5.268475 5 C s
Vector 80 Occ=0.000000D+00 E= 2.029218D-01
MO Center= 1.4D-01, 1.2D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.509972 3 C s 130 -42.230597 5 C s
104 -17.435623 4 C pz 101 -15.787580 4 C s
74 15.020994 3 C py 159 10.851316 6 C s
102 10.211187 4 C px 43 -9.027358 2 C s
75 -8.017743 3 C pz 133 -8.022588 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.071183D-01
MO Center= 5.4D-01, -1.1D+00, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.640350 3 C s 130 -26.768335 5 C s
133 -13.587131 5 C pz 219 13.169809 8 C py
74 11.341018 3 C py 75 -10.757411 3 C pz
162 10.517650 6 C pz 275 9.412520 10 C s
104 -9.192690 4 C pz 102 8.805944 4 C px
Vector 82 Occ=0.000000D+00 E= 2.220350D-01
MO Center= -1.8D-01, -3.7D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.575759 2 C s 159 -17.454238 6 C s
132 -11.793759 5 C py 104 -11.456501 4 C pz
219 -10.251791 8 C py 72 -8.020242 3 C s
46 -7.892139 2 C pz 101 7.361434 4 C s
102 7.383058 4 C px 130 -7.008979 5 C s
Vector 83 Occ=0.000000D+00 E= 2.351402D-01
MO Center= 2.1D-01, -1.4D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.284259 3 C s 130 -16.477228 5 C s
219 -9.043989 8 C py 104 -7.909639 4 C pz
275 -7.739730 10 C s 159 5.928870 6 C s
73 5.751834 3 C px 43 -5.415529 2 C s
75 -5.248758 3 C pz 213 4.735231 8 C s
Vector 84 Occ=0.000000D+00 E= 2.408070D-01
MO Center= 1.5D-01, 9.4D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 50.051503 5 C s 72 -41.382888 3 C s
104 26.601992 4 C pz 75 26.097118 3 C pz
43 -24.463455 2 C s 102 -19.435008 4 C px
133 17.519660 5 C pz 132 16.301771 5 C py
73 -13.445127 3 C px 159 12.349878 6 C s
Vector 85 Occ=0.000000D+00 E= 2.460915D-01
MO Center= 7.8D-02, -3.3D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.586694 3 C s 130 -20.431265 5 C s
101 -14.493712 4 C s 275 14.381406 10 C s
104 -10.638026 4 C pz 159 10.013578 6 C s
74 9.748705 3 C py 219 8.957349 8 C py
43 -7.500214 2 C s 102 7.093818 4 C px
Vector 86 Occ=0.000000D+00 E= 2.529591D-01
MO Center= 3.7D-01, 4.1D-02, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.956363 3 C s 130 -17.131759 5 C s
73 9.557245 3 C px 104 -8.843961 4 C pz
219 -8.569120 8 C py 75 -6.786132 3 C pz
131 6.788389 5 C px 306 6.140843 11 C py
133 -5.815923 5 C pz 132 -5.714061 5 C py
Vector 87 Occ=0.000000D+00 E= 2.555442D-01
MO Center= 4.4D-01, 2.0D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 15.674638 8 C py 306 -10.864096 11 C py
101 -8.321966 4 C s 159 8.134117 6 C s
72 7.715188 3 C s 74 7.164376 3 C py
132 6.576880 5 C py 275 6.375699 10 C s
393 -6.273205 19 H s 43 -5.669006 2 C s
Vector 88 Occ=0.000000D+00 E= 2.621440D-01
MO Center= 1.5D-01, 5.2D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.673360 2 C s 72 -42.901460 3 C s
159 -35.168806 6 C s 101 24.457071 4 C s
75 -15.858760 3 C pz 74 -15.628299 3 C py
161 -14.672244 6 C py 130 14.410566 5 C s
162 -10.841759 6 C pz 73 9.221018 3 C px
Vector 89 Occ=0.000000D+00 E= 2.672043D-01
MO Center= -4.1D-01, 5.1D-01, 5.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 65.007313 2 C s 159 -46.011111 6 C s
72 -38.429930 3 C s 101 30.289812 4 C s
75 -26.793301 3 C pz 132 -19.976848 5 C py
73 16.562962 3 C px 74 -13.406799 3 C py
161 -11.991365 6 C py 46 -9.584580 2 C pz
Vector 90 Occ=0.000000D+00 E= 2.764305D-01
MO Center= -4.5D-01, 4.8D-01, 1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.872761 3 C s 43 -8.671977 2 C s
130 -7.541390 5 C s 307 7.193702 11 C pz
162 5.962839 6 C pz 275 5.830777 10 C s
219 -5.588630 8 C py 159 5.194816 6 C s
305 -4.858834 11 C px 220 -4.179043 8 C pz
Vector 91 Occ=0.000000D+00 E= 2.772299D-01
MO Center= 8.4D-01, 1.9D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.803460 2 C s 159 -29.726798 6 C s
75 -26.594197 3 C pz 130 -21.263635 5 C s
133 -20.086496 5 C pz 73 16.771707 3 C px
104 -16.114667 4 C pz 101 14.173194 4 C s
131 11.854744 5 C px 132 -11.008999 5 C py
Vector 92 Occ=0.000000D+00 E= 2.874499D-01
MO Center= -2.7D-01, -2.8D-01, 6.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.561429 3 C s 130 -26.951356 5 C s
275 -16.582952 10 C s 104 -15.693270 4 C pz
102 9.743972 4 C px 132 -9.611369 5 C py
219 -8.313135 8 C py 75 -6.710950 3 C pz
307 6.419354 11 C pz 74 6.366406 3 C py
Vector 93 Occ=0.000000D+00 E= 2.898808D-01
MO Center= 1.4D-01, 7.3D-02, 4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 26.540479 5 C s 72 -23.816408 3 C s
43 -18.368534 2 C s 75 17.775931 3 C pz
104 16.566923 4 C pz 275 14.865832 10 C s
132 13.518549 5 C py 219 11.764538 8 C py
73 -11.356182 3 C px 307 -10.794489 11 C pz
Vector 94 Occ=0.000000D+00 E= 2.932757D-01
MO Center= -2.3D-01, 9.4D-01, 3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 7.757748 4 C py 219 7.726084 8 C py
307 -7.618096 11 C pz 220 6.859769 8 C pz
43 6.295994 2 C s 333 -5.763799 13 H s
343 5.603464 14 H s 132 -5.226562 5 C py
271 -5.068175 10 C s 45 -4.935410 2 C py
Vector 95 Occ=0.000000D+00 E= 3.031517D-01
MO Center= 1.1D-01, 4.8D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 39.844379 5 C s 43 -30.464660 2 C s
104 25.442816 4 C pz 75 23.133547 3 C pz
72 -22.379821 3 C s 132 21.030939 5 C py
159 19.370709 6 C s 102 -16.137980 4 C px
73 -14.667175 3 C px 133 9.799811 5 C pz
Vector 96 Occ=0.000000D+00 E= 3.130899D-01
MO Center= -1.8D-01, -1.2D+00, -7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.047084 3 C s 130 -19.289984 5 C s
43 -8.947294 2 C s 101 -8.931308 4 C s
159 8.783344 6 C s 74 8.587658 3 C py
104 -7.736140 4 C pz 161 5.440928 6 C py
275 5.317440 10 C s 102 4.716356 4 C px
Vector 97 Occ=0.000000D+00 E= 3.247127D-01
MO Center= -9.7D-02, -9.0D-02, -2.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.508877 2 C s 159 -16.212580 6 C s
72 -14.982532 3 C s 101 8.903261 4 C s
75 -8.446395 3 C pz 188 7.540673 7 O s
161 -7.449113 6 C py 103 -7.368111 4 C py
133 -6.715832 5 C pz 219 5.122770 8 C py
Vector 98 Occ=0.000000D+00 E= 3.257134D-01
MO Center= -2.2D-01, 2.4D-01, 7.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 56.424810 3 C s 130 -43.099720 5 C s
104 -20.315214 4 C pz 74 18.529539 3 C py
101 -16.016785 4 C s 102 12.548959 4 C px
159 10.761760 6 C s 133 -9.995372 5 C pz
161 6.442627 6 C py 162 6.437507 6 C pz
Vector 99 Occ=0.000000D+00 E= 3.391045D-01
MO Center= 3.8D-01, -1.2D-01, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.830652 2 C s 246 -6.159060 9 O s
133 -4.906522 5 C pz 126 4.863859 5 C s
161 -4.774549 6 C py 101 4.637427 4 C s
343 -4.617132 14 H s 271 4.468379 10 C s
131 4.059760 5 C px 103 3.809052 4 C py
Vector 100 Occ=0.000000D+00 E= 3.482737D-01
MO Center= 5.1D-01, -3.9D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.793012 2 C s 159 -17.535826 6 C s
72 -13.597119 3 C s 219 -12.807875 8 C py
132 -12.477084 5 C py 74 -12.328850 3 C py
101 9.772584 4 C s 306 9.363092 11 C py
75 -7.239671 3 C pz 104 -6.868862 4 C pz
Vector 101 Occ=0.000000D+00 E= 3.584833D-01
MO Center= 8.6D-03, -1.8D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.983996 3 C s 103 -13.654764 4 C py
306 -13.100143 11 C py 393 -10.406657 19 H s
74 10.131438 3 C py 333 9.061615 13 H s
130 -8.445631 5 C s 246 -7.477500 9 O s
132 6.040452 5 C py 307 5.832216 11 C pz
Vector 102 Occ=0.000000D+00 E= 3.594216D-01
MO Center= -3.7D-01, 6.6D-01, 1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 46.047557 3 C s 130 -27.376377 5 C s
159 22.544999 6 C s 43 -19.052589 2 C s
101 -16.950459 4 C s 74 16.610063 3 C py
104 -10.209540 4 C pz 161 8.823495 6 C py
188 -8.618255 7 O s 46 7.921301 2 C pz
Vector 103 Occ=0.000000D+00 E= 3.640729D-01
MO Center= 1.5D-01, 1.9D-03, -8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.187182 2 C s 159 -12.244784 6 C s
75 -9.770046 3 C pz 101 8.031248 4 C s
74 -7.270530 3 C py 104 -6.602559 4 C pz
161 -5.884439 6 C py 73 5.761021 3 C px
132 -5.306055 5 C py 219 -5.155544 8 C py
Vector 104 Occ=0.000000D+00 E= 3.670733D-01
MO Center= 5.5D-03, 8.4D-02, 9.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.250561 2 C s 159 -25.698254 6 C s
75 -15.410027 3 C pz 72 -12.705302 3 C s
101 12.411989 4 C s 104 -11.334792 4 C pz
162 -10.358533 6 C pz 161 -9.634466 6 C py
73 9.329341 3 C px 130 -8.800251 5 C s
Vector 105 Occ=0.000000D+00 E= 3.836075D-01
MO Center= -2.2D-02, -7.9D-02, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.481726 3 C s 130 -23.403620 5 C s
74 9.905961 3 C py 104 -9.428525 4 C pz
188 7.392064 7 O s 132 -6.925389 5 C py
103 6.479776 4 C py 162 6.470823 6 C pz
133 -6.327498 5 C pz 102 6.211745 4 C px
Vector 106 Occ=0.000000D+00 E= 3.863120D-01
MO Center= -3.3D-01, 5.6D-01, 8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.860488 5 C s 68 -4.817162 3 C s
75 4.689762 3 C pz 72 -4.314418 3 C s
104 4.287082 4 C pz 275 4.295025 10 C s
43 -3.911245 2 C s 97 -3.057577 4 C s
155 -3.027712 6 C s 132 3.009700 5 C py
Vector 107 Occ=0.000000D+00 E= 3.978116D-01
MO Center= 4.2D-01, -4.8D-01, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.179901 3 C s 159 22.798250 6 C s
43 -22.465066 2 C s 101 -16.833840 4 C s
74 13.026127 3 C py 130 -12.356914 5 C s
219 11.455703 8 C py 275 9.953776 10 C s
75 8.902694 3 C pz 306 -7.535267 11 C py
Vector 108 Occ=0.000000D+00 E= 4.300342D-01
MO Center= -1.4D-01, -7.7D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.183811 5 C s 75 12.072315 3 C pz
43 -11.703276 2 C s 72 -11.279289 3 C s
104 8.912690 4 C pz 159 8.876109 6 C s
73 -7.288534 3 C px 133 6.802550 5 C pz
102 -5.907150 4 C px 300 5.424994 11 C s
Vector 109 Occ=0.000000D+00 E= 4.412835D-01
MO Center= -1.2D-01, -1.1D+00, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.231301 11 C s 306 -6.252135 11 C py
74 5.655076 3 C py 219 4.554210 8 C py
307 -4.264173 11 C pz 75 4.101844 3 C pz
39 -3.696077 2 C s 45 -3.581143 2 C py
352 -2.765980 15 H s 72 -2.720689 3 C s
Vector 110 Occ=0.000000D+00 E= 4.498348D-01
MO Center= 3.1D-01, 4.2D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.291019 2 C s 159 -31.197893 6 C s
75 -21.734169 3 C pz 101 17.828022 4 C s
72 -16.646305 3 C s 73 13.264261 3 C px
188 11.431066 7 O s 132 -9.944479 5 C py
133 -9.697230 5 C pz 74 -8.867551 3 C py
Vector 111 Occ=0.000000D+00 E= 4.602812D-01
MO Center= 8.3D-02, 1.1D+00, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.838144 5 C s 72 -13.435663 3 C s
75 6.921429 3 C pz 104 5.932493 4 C pz
275 -4.990662 10 C s 213 4.951143 8 C s
132 4.763141 5 C py 73 -4.438915 3 C px
219 -4.387188 8 C py 14 -4.334835 1 O s
Vector 112 Occ=0.000000D+00 E= 4.688705D-01
MO Center= 9.4D-02, -1.3D-01, -1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.628435 11 C s 72 -4.132546 3 C s
39 4.081294 2 C s 155 -3.626555 6 C s
271 -3.432852 10 C s 213 -3.369031 8 C s
97 -3.040023 4 C s 130 2.845240 5 C s
162 2.467441 6 C pz 307 -2.447442 11 C pz
Vector 113 Occ=0.000000D+00 E= 4.783733D-01
MO Center= -3.6D-01, 7.7D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.405349 3 C s 43 -12.103031 2 C s
130 -10.169038 5 C s 159 9.962686 6 C s
39 -6.997083 2 C s 101 -5.855546 4 C s
126 5.033750 5 C s 14 4.917644 1 O s
219 -4.241428 8 C py 213 4.169689 8 C s
Vector 114 Occ=0.000000D+00 E= 4.875622D-01
MO Center= -5.6D-02, 5.4D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 5.011588 8 C py 300 -4.389762 11 C s
126 -4.257320 5 C s 271 4.155233 10 C s
72 -3.781032 3 C s 188 3.404819 7 O s
323 2.738883 12 H s 275 2.714922 10 C s
220 2.687501 8 C pz 14 -2.348411 1 O s
Vector 115 Occ=0.000000D+00 E= 5.035034D-01
MO Center= -8.6D-02, 9.0D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 12.616237 3 C pz 97 12.545325 4 C s
130 10.994682 5 C s 43 -10.668641 2 C s
159 8.943930 6 C s 126 -8.592488 5 C s
73 -7.951520 3 C px 132 7.532441 5 C py
101 -6.955115 4 C s 300 6.705527 11 C s
center of mass
--------------
x = 0.04694135 y = 0.07585401 z = 0.08161250
moments of inertia (a.u.)
------------------
2972.659911867062 365.031085031019 670.682028140448
365.031085031019 1632.266635171521 -905.957883458226
670.682028140448 -905.957883458226 2137.502791667867
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.676081 -2.109632 -2.109632 4.895345
1 0 1 0 -0.881884 -0.918425 -0.918425 0.954966
1 0 0 1 -1.499187 -1.666532 -1.666532 1.833877
2 2 0 0 -47.215346 -132.922237 -132.922237 218.629128
2 1 1 0 5.201513 93.982266 93.982266 -182.763019
2 1 0 1 -2.089049 179.767561 179.767561 -361.624171
2 0 2 0 -51.794744 -502.528584 -502.528584 953.262424
2 0 1 1 -6.378824 -242.793170 -242.793170 479.207516
2 0 0 2 -46.702456 -359.087893 -359.087893 671.473330
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.454829 5.184359 4.789083 -0.000088 0.000741 0.000267
2 C -2.299794 2.956196 4.281631 0.000065 -0.000304 -0.000390
3 C -0.982930 1.910419 2.063161 -0.000216 -0.001299 0.000826
4 C 0.213778 3.489385 0.312352 0.000806 0.000862 -0.000638
5 C 1.411651 2.424191 -1.742517 -0.000714 -0.000419 0.000090
6 C 1.487443 -0.194433 -2.098888 -0.000723 -0.000844 0.000508
7 O 2.761958 -1.214564 -4.106034 -0.001342 -0.001757 0.000237
8 C 0.271884 -1.798173 -0.367331 0.002085 0.001176 0.000650
9 O 0.233395 -4.375336 -0.417781 -0.002997 -0.000747 -0.001430
10 C 0.496346 -5.778761 -2.714296 0.001219 0.001168 0.000338
11 C -0.948441 -0.692728 1.686428 0.000056 0.000786 0.000310
12 H -3.185911 1.522150 5.525441 -0.000114 -0.000211 0.000121
13 H 0.184037 5.510807 0.591105 0.000209 -0.000001 -0.000114
14 H 2.354425 3.621853 -3.112999 0.000063 0.000411 -0.000047
15 H 3.581219 0.122346 -5.034060 0.001277 0.001360 -0.000774
16 H 0.321667 -7.746609 -2.151814 0.000441 -0.000371 -0.000061
17 H 2.316794 -5.469291 -3.607034 0.000430 0.000379 -0.000265
18 H -1.020020 -5.315688 -4.032061 -0.000305 -0.000906 0.000508
19 H -1.880675 -1.942853 3.009914 -0.000153 -0.000024 -0.000138
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.20 |
----------------------------------------
| WALL | 0.01 | 15.39 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -535.49078526 -2.3D-04 0.00197 0.00039 0.01966 0.07278 709.3
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.21207 0.00078
2 Stretch 2 3 1.47311 0.00015
3 Stretch 2 12 1.10859 0.00027
4 Stretch 3 4 1.39913 0.00098
5 Stretch 3 11 1.39200 -0.00040
6 Stretch 4 5 1.37912 -0.00029
7 Stretch 4 13 1.07993 -0.00002
8 Stretch 5 6 1.39906 0.00020
9 Stretch 5 14 1.08468 0.00030
10 Stretch 6 7 1.36910 0.00054
11 Stretch 6 8 1.40485 -0.00093
12 Stretch 7 15 0.96417 0.00197
13 Stretch 8 9 1.36419 0.00051
14 Stretch 8 11 1.39297 0.00045
15 Stretch 9 10 1.43100 -0.00040
16 Stretch 10 16 1.08698 0.00030
17 Stretch 10 17 1.08537 0.00056
18 Stretch 10 18 1.09097 -0.00030
19 Stretch 11 19 1.08236 -0.00000
20 Bend 1 2 3 125.03160 0.00010
21 Bend 1 2 12 120.38049 -0.00002
22 Bend 2 3 4 121.16347 0.00010
23 Bend 2 3 11 119.47871 0.00017
24 Bend 3 2 12 114.58791 -0.00007
25 Bend 3 4 5 119.08237 -0.00024
26 Bend 3 4 13 119.63597 0.00023
27 Bend 3 11 8 122.23562 -0.00009
28 Bend 3 11 19 120.41106 0.00007
29 Bend 4 3 11 119.35474 -0.00027
30 Bend 4 5 6 121.61977 0.00009
31 Bend 4 5 14 119.98482 -0.00020
32 Bend 5 4 13 121.28166 0.00001
33 Bend 5 6 7 120.61245 0.00009
34 Bend 5 6 8 119.82076 0.00017
35 Bend 6 5 14 118.38637 0.00011
36 Bend 6 7 15 109.10683 0.00005
37 Bend 6 8 9 126.72569 -0.00095
38 Bend 6 8 11 117.86962 0.00034
39 Bend 7 6 8 119.56234 -0.00026
40 Bend 8 9 10 122.27537 -0.00015
41 Bend 8 11 19 117.35289 0.00002
42 Bend 9 8 11 115.35146 0.00061
43 Bend 9 10 16 104.85464 0.00009
44 Bend 9 10 17 112.18754 -0.00011
45 Bend 9 10 18 110.77697 0.00014
46 Bend 16 10 17 109.82912 -0.00009
47 Bend 16 10 18 109.12721 -0.00022
48 Bend 17 10 18 109.92086 0.00017
49 Torsion 1 2 3 4 -0.41238 -0.00002
50 Torsion 1 2 3 11 -179.77029 0.00000
51 Torsion 2 3 4 5 -179.66856 0.00010
52 Torsion 2 3 4 13 0.32712 0.00004
53 Torsion 2 3 11 8 -179.74065 0.00004
54 Torsion 2 3 11 19 0.01359 -0.00003
55 Torsion 3 4 5 6 -0.87250 -0.00012
56 Torsion 3 4 5 14 -179.76069 -0.00006
57 Torsion 3 11 8 6 -0.27454 -0.00014
58 Torsion 3 11 8 9 177.25198 -0.00022
59 Torsion 4 3 2 12 179.60516 -0.00002
60 Torsion 4 3 11 8 0.88971 0.00006
61 Torsion 4 3 11 19 -179.35605 -0.00001
62 Torsion 4 5 6 7 -177.73235 0.00003
63 Torsion 4 5 6 8 1.49612 0.00004
64 Torsion 5 4 3 11 -0.30986 0.00008
65 Torsion 5 6 7 15 3.27392 0.00022
66 Torsion 5 6 8 9 -178.11014 0.00013
67 Torsion 5 6 8 11 -0.89922 0.00009
68 Torsion 6 5 4 13 179.13189 -0.00006
69 Torsion 6 8 9 10 -26.91998 0.00068
70 Torsion 6 8 11 19 179.96409 -0.00008
71 Torsion 7 6 5 14 1.17303 -0.00004
72 Torsion 7 6 8 9 1.12648 0.00014
73 Torsion 7 6 8 11 178.33740 0.00011
74 Torsion 8 6 5 14 -179.59849 -0.00002
75 Torsion 8 6 7 15 -175.95654 0.00020
76 Torsion 8 9 10 16 -177.99290 -0.00058
77 Torsion 8 9 10 17 62.85161 -0.00047
78 Torsion 8 9 10 18 -60.39877 -0.00073
79 Torsion 9 8 11 19 -2.50939 -0.00015
80 Torsion 10 9 8 11 155.80830 0.00072
81 Torsion 11 3 2 12 0.24725 0.00000
82 Torsion 11 3 4 13 179.68582 0.00002
83 Torsion 13 4 5 14 0.24370 0.00000
Using steepest descent step in mode 1 due to tiny eigenvalue= 5.4D-05 step= 7.0D-04
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.16740E-07
Largest S eigenvalue : 8.23093E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.17D-07 1.60D-06 3.26D-06 5.94D-06 8.23D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 631.5
Time prior to 1st pass: 631.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4907474247 -1.12D+03 2.00D-04 6.93D-04 636.5
d= 0,ls=0.0,diis 2 -535.4908675560 -1.20D-04 1.56D-05 1.83D-05 641.4
d= 0,ls=0.0,diis 3 -535.4908666252 9.31D-07 8.71D-06 3.77D-05 646.4
Total DFT energy = -535.490866625227
One electron energy = -1880.233998147869
Coulomb energy = 836.024815244680
Exchange-Corr. energy = -72.234714103445
Nuclear repulsion energy = 580.953030381407
Numeric. integr. density = 80.000011428604
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019317D+01
MO Center= -1.9D-01, 1.4D+00, 6.0D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -0.408069 4 C s 59 0.389287 3 C s
89 -0.326844 4 C s 60 0.311756 3 C s
Vector 12 Occ=2.000000D+00 E=-1.097583D+00
MO Center= 1.2D+00, -6.6D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467760 7 O s 184 0.320113 7 O s
238 0.181585 9 O s 176 -0.158726 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071323D+00
MO Center= 3.3D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.470649 9 O s 242 0.325974 9 O s
180 -0.199264 7 O s 184 -0.162581 7 O s
234 -0.158918 9 O s 213 0.157664 8 C s
Vector 14 Occ=2.000000D+00 E=-1.046615D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483312 1 O s 10 0.315474 1 O s
35 0.214978 2 C s 2 -0.164888 1 O s
Vector 15 Occ=2.000000D+00 E=-8.777675D-01
MO Center= 7.8D-02, 4.4D-01, 6.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221663 3 C s 296 0.216989 11 C s
93 0.209314 4 C s 122 0.198352 5 C s
151 0.173742 6 C s 209 0.173190 8 C s
Vector 16 Occ=2.000000D+00 E=-7.807271D-01
MO Center= 1.5D-01, -3.9D-01, -2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.268527 8 C s 93 -0.238141 4 C s
267 -0.196383 10 C s 122 -0.179538 5 C s
296 0.156991 11 C s
Vector 17 Occ=2.000000D+00 E=-7.781682D-01
MO Center= 4.4D-02, 5.7D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.262554 3 C s 151 -0.244624 6 C s
122 -0.229710 5 C s 296 0.192370 11 C s
Vector 18 Occ=2.000000D+00 E=-7.114381D-01
MO Center= 3.1D-01, -1.5D+00, -9.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.328102 10 C s 93 -0.171223 4 C s
151 0.158378 6 C s
Vector 19 Occ=2.000000D+00 E=-6.669670D-01
MO Center= 5.3D-02, -7.5D-02, 7.1D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218716 11 C s 35 0.202438 2 C s
151 0.174231 6 C s
Vector 20 Occ=2.000000D+00 E=-6.444409D-01
MO Center= 8.4D-02, 7.4D-01, 6.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229769 4 C s 35 -0.187917 2 C s
122 -0.187983 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805845D-01
MO Center= -1.6D-01, -2.8D-01, 1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.224187 2 C s 209 0.172023 8 C s
Vector 22 Occ=2.000000D+00 E=-5.747335D-01
MO Center= 6.7D-01, -5.1D-02, -8.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.187564 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.341663D-01
MO Center= -9.4D-02, 7.6D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121988 9 O py 38 0.118366 2 C pz
96 -0.110105 4 C pz 321 0.110627 12 H s
Vector 24 Occ=2.000000D+00 E=-5.089963D-01
MO Center= -5.8D-03, -5.1D-01, -4.7D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163422 9 O py
Vector 25 Occ=2.000000D+00 E=-4.912412D-01
MO Center= -8.5D-02, 6.3D-01, 2.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191204 3 C s 130 -0.156854 5 C s
Vector 26 Occ=2.000000D+00 E=-4.811941D-01
MO Center= 3.0D-01, -2.1D+00, -9.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.183417 10 C px 239 0.181360 9 O px
243 0.157020 9 O px
Vector 27 Occ=2.000000D+00 E=-4.593108D-01
MO Center= -5.2D-02, 7.7D-01, 3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.137325 6 C s 299 0.132608 11 C pz
182 0.128935 7 O py 8 0.126962 1 O py
Vector 28 Occ=2.000000D+00 E=-4.504426D-01
MO Center= -2.9D-02, 2.1D-01, 1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.123523 11 C py 391 -0.123173 19 H s
182 0.118926 7 O py
Vector 29 Occ=2.000000D+00 E=-4.441895D-01
MO Center= 2.0D-02, -6.6D-01, -1.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.151046 10 C py
Vector 30 Occ=2.000000D+00 E=-4.354475D-01
MO Center= 3.9D-01, -2.2D-01, -6.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.184576 7 O px 185 0.161736 7 O px
Vector 31 Occ=2.000000D+00 E=-4.213609D-01
MO Center= -5.2D-02, 7.7D-02, 2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.183505 1 O py 72 -0.178330 3 C s
182 -0.163782 7 O py
Vector 32 Occ=2.000000D+00 E=-4.064434D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.215644 1 O px 36 0.183291 2 C px
11 0.179003 1 O px
Vector 33 Occ=2.000000D+00 E=-3.951230D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194838 7 O py 186 0.161514 7 O py
96 -0.150099 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.858814D-01
MO Center= -2.3D-02, 2.9D-01, 8.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183614 4 C py 66 -0.157423 3 C py
Vector 35 Occ=2.000000D+00 E=-3.694335D-01
MO Center= 1.5D-01, -7.0D-01, -3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.150923 7 O px
Vector 36 Occ=2.000000D+00 E=-3.440081D-01
MO Center= 1.3D-01, -7.8D-01, -2.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.199664 9 O pz 245 0.183526 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.273727D-01
MO Center= 1.8D-01, -9.4D-01, -3.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.249193 9 O px 243 0.235162 9 O px
235 0.171616 9 O px
Vector 38 Occ=2.000000D+00 E=-2.658169D-01
MO Center= 6.7D-02, 4.9D-01, 8.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189712 5 C px 297 -0.178167 11 C px
127 0.167601 5 C px 301 -0.155529 11 C px
Vector 39 Occ=2.000000D+00 E=-2.619901D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.321802 1 O pz 13 0.299863 1 O pz
5 0.222811 1 O pz 43 0.198824 2 C s
7 -0.186249 1 O px 11 -0.173300 1 O px
322 -0.165090 12 H s
Vector 40 Occ=2.000000D+00 E=-2.352879D-01
MO Center= 2.3D-01, -3.0D-01, -2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207122 9 O px 243 0.203459 9 O px
210 -0.161119 8 C px 214 -0.154955 8 C px
Vector 41 Occ=0.000000D+00 E=-6.737427D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.272973 2 C px 156 0.212791 6 C px
73 0.208783 3 C px 11 -0.200050 1 O px
36 0.200843 2 C px 7 -0.184860 1 O px
102 -0.177120 4 C px 42 0.168188 2 C pz
152 0.157173 6 C px
Vector 42 Occ=0.000000D+00 E=-3.005505D-02
MO Center= 2.3D-01, 4.5D-01, -1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.509870 8 C py 275 -0.483960 10 C s
305 0.484300 11 C px 133 0.476262 5 C pz
102 -0.410990 4 C px 218 -0.359726 8 C px
220 -0.351489 8 C pz 130 0.339340 5 C s
131 0.312063 5 C px 73 -0.309061 3 C px
Vector 43 Occ=0.000000D+00 E=-2.447920D-02
MO Center= 1.9D+00, 4.6D-01, -2.9D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.719271 14 H s 275 -1.431058 10 C s
43 -1.077949 2 C s 353 1.080098 15 H s
133 1.062349 5 C pz 75 0.920785 3 C pz
131 -0.824943 5 C px 219 -0.630119 8 C py
352 0.545168 15 H s 132 -0.535901 5 C py
Vector 44 Occ=0.000000D+00 E=-3.191300D-03
MO Center= -1.7D-01, -2.6D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.154462 10 C s 43 1.860929 2 C s
393 -1.641608 19 H s 383 -1.480318 18 H s
130 -1.464921 5 C s 363 -1.385242 16 H s
75 -1.114403 3 C pz 307 1.062269 11 C pz
343 1.066284 14 H s 306 -1.037602 11 C py
Vector 45 Occ=0.000000D+00 E= 5.587192D-03
MO Center= -3.4D-01, 5.7D-01, 7.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.579796 3 C s 343 -2.387141 14 H s
43 2.257260 2 C s 133 -2.100543 5 C pz
393 -1.996937 19 H s 323 -1.953525 12 H s
75 -1.646574 3 C pz 130 -1.498898 5 C s
162 1.384305 6 C pz 131 1.371386 5 C px
Vector 46 Occ=0.000000D+00 E= 1.503975D-02
MO Center= 5.8D-04, 3.2D-01, -3.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.267240 10 C s 130 2.239664 5 C s
333 -2.209467 13 H s 393 2.068066 19 H s
43 -1.968188 2 C s 343 -1.764475 14 H s
72 -1.512149 3 C s 306 1.509990 11 C py
103 1.488613 4 C py 323 1.275085 12 H s
Vector 47 Occ=0.000000D+00 E= 2.298789D-02
MO Center= -1.4D-01, -1.5D+00, -8.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.996770 3 C s 130 -2.817721 5 C s
383 -2.362337 18 H s 363 2.193760 16 H s
275 -1.866217 10 C s 373 1.565362 17 H s
75 -1.341003 3 C pz 219 -1.342604 8 C py
104 -1.117561 4 C pz 102 1.103216 4 C px
Vector 48 Occ=0.000000D+00 E= 2.731614D-02
MO Center= -3.3D-01, -1.7D+00, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.084561 3 C s 130 -4.827524 5 C s
323 2.977354 12 H s 43 -2.623372 2 C s
104 -2.356595 4 C pz 101 -2.135336 4 C s
393 -1.984006 19 H s 162 1.647847 6 C pz
159 1.550470 6 C s 275 -1.490364 10 C s
Vector 49 Occ=0.000000D+00 E= 3.023785D-02
MO Center= 2.9D-01, -5.8D-01, -7.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.670466 5 C s 43 -3.068342 2 C s
333 2.855985 13 H s 103 -2.795236 4 C py
363 -2.759285 16 H s 159 2.479545 6 C s
275 -2.272974 10 C s 75 2.027994 3 C pz
132 1.925630 5 C py 73 -1.883417 3 C px
Vector 50 Occ=0.000000D+00 E= 3.744712D-02
MO Center= -2.2D-01, -5.9D-01, -7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.290844 2 C s 383 2.529030 18 H s
159 -2.429930 6 C s 72 -2.096663 3 C s
75 -1.831798 3 C pz 333 -1.828872 13 H s
373 -1.685615 17 H s 101 1.656604 4 C s
343 1.281080 14 H s 103 1.228936 4 C py
Vector 51 Occ=0.000000D+00 E= 4.920799D-02
MO Center= 2.7D-03, -4.4D-01, 5.1D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.427823 3 C s 393 -3.549991 19 H s
130 -3.409548 5 C s 343 -3.192264 14 H s
363 2.987023 16 H s 373 -2.926127 17 H s
133 -2.553225 5 C pz 75 -2.513533 3 C pz
333 2.307915 13 H s 307 2.166062 11 C pz
Vector 52 Occ=0.000000D+00 E= 5.635082D-02
MO Center= 8.2D-02, 5.6D-01, 1.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.289497 14 H s 333 -4.352768 13 H s
132 -3.612015 5 C py 219 -2.894039 8 C py
101 2.733152 4 C s 103 2.730310 4 C py
323 2.596885 12 H s 393 -2.556887 19 H s
74 -2.164722 3 C py 131 -2.137888 5 C px
Vector 53 Occ=0.000000D+00 E= 6.096190D-02
MO Center= 3.2D-03, 4.8D-01, 8.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.283815 3 C s 130 -3.890575 5 C s
343 3.270083 14 H s 393 -2.637188 19 H s
333 -2.340963 13 H s 104 -2.077856 4 C pz
373 2.052793 17 H s 323 2.010994 12 H s
103 1.989510 4 C py 73 1.876978 3 C px
Vector 54 Occ=0.000000D+00 E= 6.734538D-02
MO Center= 6.3D-01, 4.3D-02, -6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.208795 3 C s 43 -6.886351 2 C s
101 -5.385007 4 C s 130 -5.189176 5 C s
159 4.894150 6 C s 74 3.353083 3 C py
275 2.417464 10 C s 161 2.284218 6 C py
277 2.056642 10 C py 219 2.029296 8 C py
Vector 55 Occ=0.000000D+00 E= 6.946604D-02
MO Center= -8.1D-01, -1.2D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.277437 3 C s 130 -9.330578 5 C s
43 -5.237093 2 C s 101 -4.591476 4 C s
159 3.851229 6 C s 104 -2.964147 4 C pz
74 2.946769 3 C py 393 -2.643320 19 H s
307 2.599193 11 C pz 102 2.357621 4 C px
Vector 56 Occ=0.000000D+00 E= 8.455089D-02
MO Center= 1.8D+00, 8.1D-01, -2.4D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.035817 2 C s 75 -10.165825 3 C pz
133 -8.382591 5 C pz 159 -8.240964 6 C s
73 6.409784 3 C px 343 -5.629070 14 H s
101 5.588202 4 C s 131 5.181206 5 C px
130 -5.071859 5 C s 104 -4.412171 4 C pz
Vector 57 Occ=0.000000D+00 E= 8.696515D-02
MO Center= 1.3D-01, 8.9D-01, 3.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.653460 2 C s 159 -9.563667 6 C s
101 7.377323 4 C s 75 -6.166493 3 C pz
72 -4.876011 3 C s 132 -4.241178 5 C py
133 -4.245873 5 C pz 74 -4.157486 3 C py
333 -3.808939 13 H s 73 3.374864 3 C px
Vector 58 Occ=0.000000D+00 E= 9.713498D-02
MO Center= -2.6D-01, -1.2D+00, -1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.772238 2 C s 219 5.382052 8 C py
373 4.012969 17 H s 383 -3.526657 18 H s
275 3.484303 10 C s 306 -3.331545 11 C py
276 -3.144314 10 C px 75 -3.125983 3 C pz
133 -2.644582 5 C pz 130 -2.476019 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010711D-01
MO Center= 3.5D-01, -1.6D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.082780 2 C s 219 5.972284 8 C py
130 -4.053726 5 C s 275 3.757526 10 C s
133 -3.725046 5 C pz 131 3.342056 5 C px
343 -3.345059 14 H s 75 -3.304704 3 C pz
159 -3.232808 6 C s 306 -3.183641 11 C py
Vector 60 Occ=0.000000D+00 E= 1.042965D-01
MO Center= -2.1D-01, -4.6D-01, -3.0D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.900525 2 C s 159 -8.254905 6 C s
75 -8.092132 3 C pz 133 -7.021657 5 C pz
393 -6.431631 19 H s 275 -5.314107 10 C s
73 4.886204 3 C px 343 -4.898805 14 H s
101 4.870852 4 C s 162 4.801946 6 C pz
Vector 61 Occ=0.000000D+00 E= 1.123025D-01
MO Center= 5.5D-01, 1.1D+00, -6.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.010130 2 C s 72 -13.827513 3 C s
159 -13.456748 6 C s 132 -6.652523 5 C py
101 6.243427 4 C s 343 5.559428 14 H s
46 -5.017914 2 C pz 75 -4.961827 3 C pz
74 -4.333199 3 C py 161 -4.281496 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142506D-01
MO Center= -9.5D-01, -1.7D+00, 9.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.465828 10 C s 72 8.364467 3 C s
307 6.410894 11 C pz 393 -6.419617 19 H s
130 -5.904283 5 C s 306 -4.690030 11 C py
305 -4.621004 11 C px 75 -3.969904 3 C pz
323 -3.514553 12 H s 43 2.987287 2 C s
Vector 63 Occ=0.000000D+00 E= 1.190813D-01
MO Center= 3.4D-01, 5.8D-01, 5.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.665874 3 C s 130 -10.709124 5 C s
159 6.759690 6 C s 275 6.042489 10 C s
74 5.775566 3 C py 101 -5.334571 4 C s
43 -4.791750 2 C s 104 -4.160481 4 C pz
103 3.379442 4 C py 343 -3.375089 14 H s
Vector 64 Occ=0.000000D+00 E= 1.254722D-01
MO Center= -7.3D-02, -1.8D+00, -5.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.970919 3 C s 130 -15.610637 5 C s
43 -13.207059 2 C s 275 -12.570448 10 C s
159 10.873530 6 C s 219 -9.180939 8 C py
101 -6.898269 4 C s 162 6.314228 6 C pz
74 5.499770 3 C py 307 5.448232 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.277287D-01
MO Center= -3.0D-01, -1.0D+00, -3.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.391802 2 C s 159 -9.765214 6 C s
275 -7.183593 10 C s 101 5.994733 4 C s
72 -5.665204 3 C s 75 -5.603409 3 C pz
73 4.716103 3 C px 306 -4.346451 11 C py
161 -4.147172 6 C py 373 3.943848 17 H s
Vector 66 Occ=0.000000D+00 E= 1.313392D-01
MO Center= -1.3D-01, 4.5D-01, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.556034 8 C py 130 -4.306405 5 C s
43 4.041938 2 C s 323 -3.721039 12 H s
72 3.668394 3 C s 277 3.478585 10 C py
363 3.435316 16 H s 104 -2.873966 4 C pz
74 2.842580 3 C py 275 2.414758 10 C s
Vector 67 Occ=0.000000D+00 E= 1.393387D-01
MO Center= 2.7D-02, -5.3D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.268569 3 C s 43 -4.684662 2 C s
363 4.062279 16 H s 277 3.363275 10 C py
101 -3.324439 4 C s 373 -3.322046 17 H s
275 3.304828 10 C s 130 -3.230771 5 C s
159 2.967363 6 C s 305 -2.490329 11 C px
Vector 68 Occ=0.000000D+00 E= 1.411092D-01
MO Center= -4.7D-01, -6.1D-01, -2.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.262147 3 C s 43 -14.011010 2 C s
159 13.013200 6 C s 101 -7.909791 4 C s
74 7.467260 3 C py 46 5.942574 2 C pz
130 -5.911046 5 C s 75 5.771851 3 C pz
161 4.475094 6 C py 323 -4.466760 12 H s
Vector 69 Occ=0.000000D+00 E= 1.460143D-01
MO Center= -4.3D-01, 5.1D-01, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.178068 2 C s 159 -10.082030 6 C s
132 -8.852350 5 C py 73 7.586307 3 C px
104 -7.321692 4 C pz 75 -6.907282 3 C pz
130 -6.922302 5 C s 101 6.499205 4 C s
333 -6.377315 13 H s 46 -6.152953 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.495610D-01
MO Center= -2.9D-01, 5.2D-02, 1.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.979403 3 C s 130 -6.518952 5 C s
104 -5.822699 4 C pz 323 5.129021 12 H s
275 -4.883223 10 C s 103 -4.588555 4 C py
101 -4.214561 4 C s 159 4.046528 6 C s
393 -4.045692 19 H s 102 3.952781 4 C px
Vector 71 Occ=0.000000D+00 E= 1.504751D-01
MO Center= 4.5D-01, 1.0D+00, -4.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.455479 2 C s 159 -9.221501 6 C s
333 -8.431520 13 H s 103 8.350918 4 C py
132 -8.023119 5 C py 101 7.680710 4 C s
75 -7.498498 3 C pz 130 -6.200195 5 C s
102 5.960049 4 C px 343 5.151872 14 H s
Vector 72 Occ=0.000000D+00 E= 1.604714D-01
MO Center= 1.8D-01, 7.1D-01, -4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.895637 3 C s 343 -8.395570 14 H s
162 6.776243 6 C pz 133 -6.375349 5 C pz
132 6.315524 5 C py 130 -4.918395 5 C s
103 -4.851053 4 C py 333 4.161563 13 H s
43 -4.140573 2 C s 74 4.090668 3 C py
Vector 73 Occ=0.000000D+00 E= 1.629269D-01
MO Center= -2.4D-01, -3.3D-01, 5.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.881458 3 C s 130 -23.304925 5 C s
43 -14.151555 2 C s 101 -13.220533 4 C s
159 12.679637 6 C s 74 10.505612 3 C py
104 -9.894164 4 C pz 393 -7.147294 19 H s
161 5.748598 6 C py 102 5.594676 4 C px
Vector 74 Occ=0.000000D+00 E= 1.653464D-01
MO Center= -3.9D-02, -9.0D-01, 4.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.105550 2 C s 75 -10.706361 3 C pz
159 -9.380361 6 C s 393 -7.187920 19 H s
101 5.663682 4 C s 323 4.894539 12 H s
307 4.788568 11 C pz 102 4.668944 4 C px
44 4.251907 2 C px 133 -4.244163 5 C pz
Vector 75 Occ=0.000000D+00 E= 1.710711D-01
MO Center= 3.1D-01, -6.5D-01, -8.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.741653 3 C s 130 -6.871665 5 C s
103 5.010486 4 C py 43 -4.334942 2 C s
333 -4.126558 13 H s 307 4.041522 11 C pz
132 -3.569450 5 C py 343 3.433941 14 H s
306 3.016417 11 C py 45 2.855088 2 C py
Vector 76 Occ=0.000000D+00 E= 1.808944D-01
MO Center= -5.2D-01, 2.0D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.174870 2 C s 130 -12.396785 5 C s
75 -8.612363 3 C pz 104 -8.040513 4 C pz
159 -7.702512 6 C s 72 7.636673 3 C s
102 7.048536 4 C px 133 -6.934340 5 C pz
333 5.039580 13 H s 74 4.291848 3 C py
Vector 77 Occ=0.000000D+00 E= 1.846476D-01
MO Center= 5.9D-01, -6.6D-01, -8.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.468589 5 C s 104 15.187295 4 C pz
43 -14.957555 2 C s 72 -14.626998 3 C s
75 9.653932 3 C pz 132 9.003240 5 C py
73 -8.242535 3 C px 159 7.986311 6 C s
131 -6.873015 5 C px 102 -6.421370 4 C px
Vector 78 Occ=0.000000D+00 E= 1.914281D-01
MO Center= 1.5D-01, -5.7D-02, -5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.769272 2 C s 72 -13.970360 3 C s
159 -13.638796 6 C s 101 8.089782 4 C s
73 6.186643 3 C px 131 5.512240 5 C px
306 -5.487781 11 C py 46 -5.250744 2 C pz
133 -4.829606 5 C pz 343 -4.722812 14 H s
Vector 79 Occ=0.000000D+00 E= 1.979351D-01
MO Center= -2.2D-02, 2.5D-01, 6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.825109 2 C s 159 -10.529883 6 C s
75 -10.175658 3 C pz 73 8.922070 3 C px
161 -8.827071 6 C py 306 -6.579557 11 C py
131 6.413139 5 C px 133 -5.871415 5 C pz
130 -5.752578 5 C s 219 5.683161 8 C py
Vector 80 Occ=0.000000D+00 E= 2.029385D-01
MO Center= 1.6D-01, 1.3D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.424408 3 C s 130 -42.428593 5 C s
104 -17.597073 4 C pz 101 -15.751430 4 C s
74 14.717093 3 C py 159 10.908421 6 C s
102 10.351052 4 C px 43 -8.854102 2 C s
75 -7.938534 3 C pz 133 -7.869180 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.071185D-01
MO Center= 5.4D-01, -1.1D+00, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -26.977663 5 C s 72 26.668938 3 C s
133 -13.641261 5 C pz 219 13.143124 8 C py
74 11.280933 3 C py 75 -11.036121 3 C pz
162 10.451735 6 C pz 275 9.283347 10 C s
104 -9.204502 4 C pz 102 8.814348 4 C px
Vector 82 Occ=0.000000D+00 E= 2.223293D-01
MO Center= -1.9D-01, -3.7D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.248237 2 C s 159 -17.311528 6 C s
132 -11.621517 5 C py 104 -11.174562 4 C pz
219 -10.219424 8 C py 72 -8.232576 3 C s
46 -7.883403 2 C pz 102 7.217362 4 C px
101 7.176821 4 C s 130 -6.539263 5 C s
Vector 83 Occ=0.000000D+00 E= 2.348469D-01
MO Center= 2.5D-01, -1.9D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.173213 3 C s 130 -14.515762 5 C s
219 -9.505481 8 C py 275 -8.466145 10 C s
104 -6.955507 4 C pz 159 5.754963 6 C s
73 5.613517 3 C px 43 -5.490848 2 C s
213 4.703742 8 C s 75 -4.663187 3 C pz
Vector 84 Occ=0.000000D+00 E= 2.409470D-01
MO Center= 1.3D-01, 9.6D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 51.167678 5 C s 72 -43.475288 3 C s
104 26.844206 4 C pz 75 25.694818 3 C pz
43 -23.112875 2 C s 102 -19.508862 4 C px
133 17.237642 5 C pz 132 15.941590 5 C py
73 -13.288484 3 C px 103 -11.271158 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460205D-01
MO Center= 9.1D-02, -3.2D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.084787 3 C s 130 -19.377520 5 C s
101 -14.635104 4 C s 275 13.905935 10 C s
159 10.900724 6 C s 104 -9.889904 4 C pz
74 9.779152 3 C py 43 -8.750656 2 C s
219 8.565537 8 C py 102 6.656316 4 C px
Vector 86 Occ=0.000000D+00 E= 2.529011D-01
MO Center= 4.0D-01, 5.0D-02, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.791463 3 C s 130 -17.452751 5 C s
73 10.176143 3 C px 219 -10.017654 8 C py
104 -8.991906 4 C pz 75 -8.146163 3 C pz
132 -7.087746 5 C py 306 7.032705 11 C py
131 6.802939 5 C px 133 -6.265774 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.557135D-01
MO Center= 4.1D-01, 2.1D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 14.441922 8 C py 72 10.972421 3 C s
306 -9.990340 11 C py 101 -8.689651 4 C s
159 8.240489 6 C s 74 7.412882 3 C py
130 -7.329255 5 C s 393 -6.037172 19 H s
43 -5.736797 2 C s 132 5.751476 5 C py
Vector 88 Occ=0.000000D+00 E= 2.620699D-01
MO Center= 1.4D-01, 5.7D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.134871 2 C s 72 -42.902695 3 C s
159 -36.326631 6 C s 101 24.698044 4 C s
75 -16.560800 3 C pz 74 -15.829423 3 C py
161 -14.812552 6 C py 130 13.956320 5 C s
162 -10.848772 6 C pz 73 9.685325 3 C px
Vector 89 Occ=0.000000D+00 E= 2.670505D-01
MO Center= -4.2D-01, 4.5D-01, 6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 63.636036 2 C s 159 -45.055797 6 C s
72 -37.051383 3 C s 101 29.118153 4 C s
75 -26.125394 3 C pz 132 -19.551029 5 C py
73 16.070551 3 C px 74 -12.900933 3 C py
161 -11.544017 6 C py 46 -9.407843 2 C pz
Vector 90 Occ=0.000000D+00 E= 2.758455D-01
MO Center= -4.3D-01, 4.7D-01, 1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.790430 3 C s 130 -9.356690 5 C s
307 7.458552 11 C pz 43 -6.498861 2 C s
162 6.256923 6 C pz 275 5.999758 10 C s
219 -5.582508 8 C py 133 -5.046575 5 C pz
305 -4.878049 11 C px 75 -4.728269 3 C pz
Vector 91 Occ=0.000000D+00 E= 2.771309D-01
MO Center= 8.5D-01, 1.6D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.562468 2 C s 159 -30.274397 6 C s
75 -26.264835 3 C pz 130 -20.295189 5 C s
133 -19.628059 5 C pz 73 16.501472 3 C px
104 -15.728484 4 C pz 101 14.290440 4 C s
131 11.679120 5 C px 132 -10.929775 5 C py
Vector 92 Occ=0.000000D+00 E= 2.875235D-01
MO Center= -2.2D-01, -3.2D-01, 2.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.145267 3 C s 130 -27.262985 5 C s
275 -17.136437 10 C s 104 -15.731574 4 C pz
102 9.780344 4 C px 132 -9.425905 5 C py
219 -8.831945 8 C py 75 -7.131146 3 C pz
307 6.667255 11 C pz 74 6.289675 3 C py
Vector 93 Occ=0.000000D+00 E= 2.899543D-01
MO Center= 1.1D-01, 1.4D-01, 4.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.754902 5 C s 72 -21.728905 3 C s
43 -18.552766 2 C s 75 17.137257 3 C pz
104 15.433133 4 C pz 275 14.421631 10 C s
132 12.964827 5 C py 219 11.105532 8 C py
73 -10.876812 3 C px 307 -10.060530 11 C pz
Vector 94 Occ=0.000000D+00 E= 2.931502D-01
MO Center= -2.4D-01, 9.2D-01, 3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 7.813786 8 C py 307 -7.795275 11 C pz
103 7.512966 4 C py 220 6.998684 8 C pz
333 -5.638972 13 H s 43 5.526439 2 C s
343 5.405144 14 H s 271 -5.001123 10 C s
45 -4.842198 2 C py 133 4.779685 5 C pz
Vector 95 Occ=0.000000D+00 E= 3.032536D-01
MO Center= 9.4D-02, 5.2D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 40.846174 5 C s 43 -30.731908 2 C s
104 25.926620 4 C pz 72 -23.517212 3 C s
75 23.405620 3 C pz 132 21.449283 5 C py
159 19.255901 6 C s 102 -16.484117 4 C px
73 -14.741027 3 C px 46 9.731456 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.131335D-01
MO Center= -1.9D-01, -1.2D+00, -6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.459395 3 C s 130 -18.740043 5 C s
43 -9.164650 2 C s 159 8.961503 6 C s
101 -8.849847 4 C s 74 8.406096 3 C py
104 -7.351411 4 C pz 161 5.424420 6 C py
275 5.328671 10 C s 102 4.483647 4 C px
Vector 97 Occ=0.000000D+00 E= 3.247180D-01
MO Center= -1.1D-01, -4.8D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.152286 3 C s 43 -24.088797 2 C s
130 -23.124433 5 C s 159 19.886555 6 C s
101 -15.398021 4 C s 104 -10.470869 4 C pz
161 9.633510 6 C py 74 9.264232 3 C py
102 6.795151 4 C px 219 -6.639947 8 C py
Vector 98 Occ=0.000000D+00 E= 3.257895D-01
MO Center= -2.1D-01, 6.3D-01, 5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.169031 3 C s 130 -37.751832 5 C s
104 -17.916840 4 C pz 74 16.265969 3 C py
133 -12.134360 5 C pz 102 10.970701 4 C px
101 -10.309438 4 C s 75 -9.692501 3 C pz
131 7.141528 5 C px 73 6.988190 3 C px
Vector 99 Occ=0.000000D+00 E= 3.392193D-01
MO Center= 3.8D-01, -1.1D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.830683 2 C s 246 -6.187099 9 O s
133 -4.994645 5 C pz 126 4.874262 5 C s
161 -4.848596 6 C py 101 4.718491 4 C s
343 -4.713222 14 H s 271 4.471442 10 C s
131 4.138324 5 C px 103 3.679096 4 C py
Vector 100 Occ=0.000000D+00 E= 3.479902D-01
MO Center= 5.1D-01, -4.0D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.269808 2 C s 159 -17.057967 6 C s
72 -13.168054 3 C s 219 -12.621558 8 C py
132 -12.294648 5 C py 74 -12.233342 3 C py
101 9.420037 4 C s 306 9.253978 11 C py
75 -6.891312 3 C pz 104 -6.739268 4 C pz
Vector 101 Occ=0.000000D+00 E= 3.585457D-01
MO Center= 7.6D-02, -1.2D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 14.102882 4 C py 306 12.581943 11 C py
393 10.398999 19 H s 333 -9.218187 13 H s
72 -9.117956 3 C s 74 -8.112528 3 C py
246 7.943900 9 O s 132 -6.101947 5 C py
307 -5.916729 11 C pz 130 5.839537 5 C s
Vector 102 Occ=0.000000D+00 E= 3.592383D-01
MO Center= -3.8D-01, 5.4D-01, 1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.407947 3 C s 130 -27.688256 5 C s
159 24.048914 6 C s 43 -20.585934 2 C s
74 17.940916 3 C py 101 -17.866591 4 C s
104 -9.921603 4 C pz 161 8.813433 6 C py
188 -8.439342 7 O s 46 8.069271 2 C pz
Vector 103 Occ=0.000000D+00 E= 3.638190D-01
MO Center= 1.2D-01, 5.9D-02, -1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.613148 2 C s 159 -11.480405 6 C s
75 -9.458149 3 C pz 101 7.294927 4 C s
104 -7.087684 4 C pz 74 -6.772045 3 C py
132 -5.661604 5 C py 73 5.606613 3 C px
130 -5.365517 5 C s 161 -5.363220 6 C py
Vector 104 Occ=0.000000D+00 E= 3.671229D-01
MO Center= 7.0D-03, 9.0D-02, 9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.489952 2 C s 159 -25.053483 6 C s
75 -15.042485 3 C pz 101 11.737495 4 C s
72 -11.583921 3 C s 104 -11.379284 4 C pz
162 -10.417948 6 C pz 161 -9.269073 6 C py
73 9.138682 3 C px 130 -9.167023 5 C s
Vector 105 Occ=0.000000D+00 E= 3.836428D-01
MO Center= -2.5D-02, -1.2D-03, 4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.956025 3 C s 130 -23.193718 5 C s
74 9.750516 3 C py 104 -9.277141 4 C pz
188 7.380396 7 O s 132 -6.879137 5 C py
162 6.453277 6 C pz 103 6.291541 4 C py
133 -6.178668 5 C pz 102 6.102055 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864516D-01
MO Center= -3.1D-01, 4.6D-01, 8.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.543456 5 C s 72 -6.713090 3 C s
104 4.872246 4 C pz 68 -4.845545 3 C s
75 4.732341 3 C pz 275 4.050157 10 C s
43 -3.504245 2 C s 103 -3.373256 4 C py
102 -3.225265 4 C px 132 3.214258 5 C py
Vector 107 Occ=0.000000D+00 E= 3.975724D-01
MO Center= 4.2D-01, -4.9D-01, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.174525 3 C s 159 22.874523 6 C s
43 -22.458513 2 C s 101 -16.677980 4 C s
74 13.020863 3 C py 130 -12.523301 5 C s
219 11.285173 8 C py 275 9.997911 10 C s
75 8.810112 3 C pz 306 -7.357445 11 C py
Vector 108 Occ=0.000000D+00 E= 4.297816D-01
MO Center= -1.4D-01, -8.5D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.965930 5 C s 75 11.900833 3 C pz
43 -11.741879 2 C s 72 -11.118605 3 C s
159 8.786178 6 C s 104 8.710188 4 C pz
73 -7.205241 3 C px 133 6.709667 5 C pz
102 -5.778618 4 C px 300 5.271351 11 C s
Vector 109 Occ=0.000000D+00 E= 4.410069D-01
MO Center= -1.2D-01, -9.9D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 -6.321547 11 C py 300 6.200888 11 C s
74 5.512626 3 C py 219 4.616584 8 C py
307 -4.312314 11 C pz 75 4.132636 3 C pz
39 -3.772230 2 C s 45 -3.601377 2 C py
72 -3.382814 3 C s 130 3.187862 5 C s
Vector 110 Occ=0.000000D+00 E= 4.499095D-01
MO Center= 3.2D-01, 4.1D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.185092 2 C s 159 -31.152162 6 C s
75 -21.709661 3 C pz 101 17.589300 4 C s
72 -16.246562 3 C s 73 13.224902 3 C px
188 11.319205 7 O s 132 -9.835309 5 C py
133 -9.625815 5 C pz 74 -8.960653 3 C py
Vector 111 Occ=0.000000D+00 E= 4.603838D-01
MO Center= 6.8D-02, 1.1D+00, -1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.896540 5 C s 72 -13.067180 3 C s
75 7.299331 3 C pz 104 6.035461 4 C pz
213 4.960579 8 C s 132 4.886061 5 C py
275 -4.803496 10 C s 73 -4.640016 3 C px
14 -4.436702 1 O s 219 -4.216294 8 C py
Vector 112 Occ=0.000000D+00 E= 4.687183D-01
MO Center= 8.9D-02, -1.8D-01, -2.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.907281 11 C s 39 3.982525 2 C s
72 -3.912795 3 C s 155 -3.798872 6 C s
213 -3.532110 8 C s 271 -3.363518 10 C s
97 -3.069705 4 C s 162 2.711139 6 C pz
307 -2.460240 11 C pz 130 2.405549 5 C s
Vector 113 Occ=0.000000D+00 E= 4.786296D-01
MO Center= -3.7D-01, 7.8D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.668957 3 C s 43 -12.889820 2 C s
159 10.678997 6 C s 130 -10.042467 5 C s
39 -6.973939 2 C s 101 -6.220430 4 C s
126 4.887744 5 C s 14 4.836558 1 O s
74 4.199670 3 C py 219 -4.180265 8 C py
Vector 114 Occ=0.000000D+00 E= 4.872912D-01
MO Center= -2.9D-02, 5.8D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 5.077213 8 C py 72 -4.586053 3 C s
126 -4.474639 5 C s 300 -4.360283 11 C s
271 4.093555 10 C s 188 3.459962 7 O s
275 2.797527 10 C s 220 2.708507 8 C pz
130 2.671425 5 C s 323 2.672011 12 H s
Vector 115 Occ=0.000000D+00 E= 5.036393D-01
MO Center= -1.1D-01, 9.1D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 12.527894 3 C pz 97 12.587598 4 C s
130 11.504343 5 C s 43 -10.167429 2 C s
126 -8.585873 5 C s 159 8.534135 6 C s
73 -7.924057 3 C px 132 7.451187 5 C py
300 6.685631 11 C s 101 -6.474687 4 C s
center of mass
--------------
x = 0.04892257 y = 0.07523419 z = 0.08246347
moments of inertia (a.u.)
------------------
2970.305771674566 366.807920544897 671.559055973419
366.807920544897 1631.734646832394 -903.809129603956
671.559055973419 -903.809129603956 2139.552617206141
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.674852 -2.179433 -2.179433 5.033719
1 0 1 0 -0.887848 -0.899858 -0.899858 0.911869
1 0 0 1 -1.506699 -1.700173 -1.700173 1.893647
2 2 0 0 -47.280999 -133.404902 -133.404902 219.528805
2 1 1 0 5.230904 94.426635 94.426635 -183.622366
2 1 0 1 -2.055428 179.963408 179.963408 -361.982243
2 0 2 0 -51.783972 -502.493602 -502.493602 953.203232
2 0 1 1 -6.361778 -242.214806 -242.214806 478.067834
2 0 0 2 -46.647504 -358.461977 -358.461977 670.276451
Line search:
step= 1.00 grad=-1.1D-04 hess= 2.5D-05 energy= -535.490867 mode=downhill
new step= 2.10 predicted energy= -535.490897
--------
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 -1.31141248 2.74272939 2.52595244
2 C 6.0000 -1.21893462 1.56377065 2.26195550
3 C 6.0000 -0.52023763 1.01083338 1.09052134
4 C 6.0000 0.10413989 1.84588798 0.16246400
5 C 6.0000 0.74836195 1.28381349 -0.92223234
6 C 6.0000 0.79728073 -0.10238841 -1.10808486
7 O 8.0000 1.47432303 -0.64031245 -2.16667815
8 C 6.0000 0.15659400 -0.95693537 -0.18950893
9 O 8.0000 0.13129113 -2.31842359 -0.21339450
10 C 6.0000 0.25616784 -3.05696689 -1.43456542
11 C 6.0000 -0.48947137 -0.37001992 0.89655576
12 H 1.0000 -1.67819781 0.80038771 2.92112832
13 H 1.0000 0.07698904 2.91605643 0.30749407
14 H 1.0000 1.24436615 1.91499554 -1.65022844
15 H 1.0000 1.89292790 0.06359624 -2.66848288
16 H 1.0000 0.13487153 -4.09754344 -1.14921701
17 H 1.0000 1.22528767 -2.91046378 -1.89992831
18 H 1.0000 -0.53338364 -2.77614532 -2.13447601
19 H 1.0000 -0.97645980 -1.03343202 1.59996628
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 580.9475573579
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.1843105030 0.8642996364 1.9576137728
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.20900E-07
Largest S eigenvalue : 8.25454E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.21D-07 1.60D-06 3.35D-06 5.97D-06 8.25D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 646.7
Time prior to 1st pass: 646.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4907636578 -1.12D+03 2.16D-04 8.34D-04 651.7
d= 0,ls=0.0,diis 2 -535.4909094273 -1.46D-04 1.61D-05 1.68D-05 656.6
d= 0,ls=0.0,diis 3 -535.4909095262 -9.88D-08 7.67D-06 2.70D-05 661.6
Total DFT energy = -535.490909526158
One electron energy = -1880.222082533142
Coulomb energy = 836.020175116914
Exchange-Corr. energy = -72.236559467864
Nuclear repulsion energy = 580.947557357934
Numeric. integr. density = 80.000010416458
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019305D+01
MO Center= -2.3D-01, 1.4D+00, 6.6D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.412585 3 C s 88 -0.384541 4 C s
60 0.330409 3 C s 89 -0.307997 4 C s
Vector 12 Occ=2.000000D+00 E=-1.098218D+00
MO Center= 1.2D+00, -6.5D-01, -1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.469025 7 O s 184 0.320996 7 O s
238 0.178735 9 O s 176 -0.159177 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071835D+00
MO Center= 3.3D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.471680 9 O s 242 0.326450 9 O s
180 -0.196221 7 O s 184 -0.160449 7 O s
234 -0.159261 9 O s 213 0.156752 8 C s
Vector 14 Occ=2.000000D+00 E=-1.046531D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483193 1 O s 10 0.315443 1 O s
35 0.215064 2 C s 2 -0.164860 1 O s
Vector 15 Occ=2.000000D+00 E=-8.774594D-01
MO Center= 7.9D-02, 4.4D-01, 6.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.222212 3 C s 296 0.216745 11 C s
93 0.209902 4 C s 122 0.198364 5 C s
151 0.173554 6 C s 209 0.172575 8 C s
Vector 16 Occ=2.000000D+00 E=-7.806390D-01
MO Center= 1.4D-01, -4.1D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.271015 8 C s 93 -0.237695 4 C s
267 -0.197786 10 C s 122 -0.168977 5 C s
Vector 17 Occ=2.000000D+00 E=-7.780118D-01
MO Center= 5.6D-02, 5.7D-01, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.257925 3 C s 151 -0.242266 6 C s
122 -0.237303 5 C s 296 0.197668 11 C s
Vector 18 Occ=2.000000D+00 E=-7.116322D-01
MO Center= 3.1D-01, -1.5D+00, -9.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.328151 10 C s 93 -0.171196 4 C s
151 0.157867 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671892D-01
MO Center= 6.4D-02, -8.2D-02, -6.1D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218472 11 C s 35 0.201417 2 C s
151 0.173704 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445635D-01
MO Center= 8.1D-02, 7.5D-01, 7.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229826 4 C s 35 -0.188839 2 C s
122 -0.187711 5 C s
Vector 21 Occ=2.000000D+00 E=-5.806379D-01
MO Center= -1.5D-01, -2.9D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.225163 2 C s 209 0.175286 8 C s
Vector 22 Occ=2.000000D+00 E=-5.749079D-01
MO Center= 6.6D-01, -4.9D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.184535 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342275D-01
MO Center= -9.1D-02, 8.3D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121908 9 O py 38 0.118355 2 C pz
96 -0.110408 4 C pz 321 0.110738 12 H s
Vector 24 Occ=2.000000D+00 E=-5.090658D-01
MO Center= -8.2D-03, -5.2D-01, -3.0D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163413 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911638D-01
MO Center= -8.6D-02, 6.3D-01, 2.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192617 3 C s 130 -0.158424 5 C s
Vector 26 Occ=2.000000D+00 E=-4.814057D-01
MO Center= 3.0D-01, -2.1D+00, -9.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.182790 10 C px 239 0.181690 9 O px
243 0.157262 9 O px
Vector 27 Occ=2.000000D+00 E=-4.591511D-01
MO Center= -4.5D-02, 7.6D-01, 3.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.137741 6 C s 299 0.132276 11 C pz
182 0.129267 7 O py 8 0.125539 1 O py
Vector 28 Occ=2.000000D+00 E=-4.502188D-01
MO Center= -4.3D-02, 2.0D-01, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.122846 11 C py 391 -0.121856 19 H s
182 0.118306 7 O py
Vector 29 Occ=2.000000D+00 E=-4.443532D-01
MO Center= 1.8D-02, -6.2D-01, -1.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.148180 10 C py
Vector 30 Occ=2.000000D+00 E=-4.354536D-01
MO Center= 4.2D-01, -2.6D-01, -7.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.187893 7 O px 185 0.164609 7 O px
Vector 31 Occ=2.000000D+00 E=-4.213517D-01
MO Center= -6.0D-02, 8.8D-02, 2.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.185067 1 O py 72 -0.178988 3 C s
182 -0.164157 7 O py
Vector 32 Occ=2.000000D+00 E=-4.064732D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.216006 1 O px 36 0.184092 2 C px
11 0.179312 1 O px
Vector 33 Occ=2.000000D+00 E=-3.952917D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.193346 7 O py 186 0.160022 7 O py
96 -0.150511 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857393D-01
MO Center= -2.1D-02, 2.6D-01, 7.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183166 4 C py 66 -0.156646 3 C py
Vector 35 Occ=2.000000D+00 E=-3.697042D-01
MO Center= 1.4D-01, -7.0D-01, -3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.148749 7 O px 239 -0.139654 9 O px
185 0.137790 7 O px
Vector 36 Occ=2.000000D+00 E=-3.442128D-01
MO Center= 1.3D-01, -7.6D-01, -2.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.198964 9 O pz 245 0.183018 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.274709D-01
MO Center= 1.8D-01, -9.3D-01, -3.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.249562 9 O px 243 0.235430 9 O px
235 0.171865 9 O px
Vector 38 Occ=2.000000D+00 E=-2.655100D-01
MO Center= 6.7D-02, 4.9D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189626 5 C px 297 -0.178037 11 C px
127 0.167668 5 C px 301 -0.155810 11 C px
Vector 39 Occ=2.000000D+00 E=-2.618300D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.322194 1 O pz 13 0.300211 1 O pz
5 0.223075 1 O pz 43 0.201963 2 C s
7 -0.184477 1 O px 11 -0.171716 1 O px
322 -0.165081 12 H s
Vector 40 Occ=2.000000D+00 E=-2.352628D-01
MO Center= 2.3D-01, -3.0D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.206979 9 O px 243 0.203317 9 O px
210 -0.161227 8 C px 214 -0.155277 8 C px
Vector 41 Occ=0.000000D+00 E=-6.727553D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.272893 2 C px 156 0.213022 6 C px
73 0.206045 3 C px 11 -0.200142 1 O px
36 0.200940 2 C px 7 -0.184925 1 O px
102 -0.180076 4 C px 42 0.168035 2 C pz
152 0.157352 6 C px 98 -0.150205 4 C px
Vector 42 Occ=0.000000D+00 E=-3.008565D-02
MO Center= 2.1D-01, 4.4D-01, -8.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.514815 8 C py 305 -0.483356 11 C px
275 0.478394 10 C s 133 -0.444011 5 C pz
102 0.395988 4 C px 220 0.363776 8 C pz
218 0.358986 8 C px 131 -0.332262 5 C px
130 -0.312782 5 C s 307 -0.286086 11 C pz
Vector 43 Occ=0.000000D+00 E=-2.445393D-02
MO Center= 1.9D+00, 4.5D-01, -2.9D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.723578 14 H s 275 -1.457088 10 C s
43 -1.090128 2 C s 353 1.083800 15 H s
133 1.072523 5 C pz 75 0.926295 3 C pz
131 -0.821065 5 C px 219 -0.638442 8 C py
352 0.544213 15 H s 132 -0.537226 5 C py
Vector 44 Occ=0.000000D+00 E=-3.224577D-03
MO Center= -1.6D-01, -2.6D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.158305 10 C s 43 1.840810 2 C s
393 -1.627343 19 H s 383 -1.477022 18 H s
130 -1.436948 5 C s 363 -1.390333 16 H s
75 -1.092833 3 C pz 343 1.080997 14 H s
307 1.049283 11 C pz 306 -1.036416 11 C py
Vector 45 Occ=0.000000D+00 E= 5.647519D-03
MO Center= -3.4D-01, 5.5D-01, 7.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.585457 3 C s 343 -2.385900 14 H s
43 2.285242 2 C s 133 -2.100811 5 C pz
393 -2.008396 19 H s 323 -1.955739 12 H s
75 -1.664204 3 C pz 130 -1.511586 5 C s
162 1.387320 6 C pz 131 1.375933 5 C px
Vector 46 Occ=0.000000D+00 E= 1.508789D-02
MO Center= 8.2D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.272716 5 C s 275 2.235482 10 C s
333 -2.212898 13 H s 393 2.078626 19 H s
43 -1.933606 2 C s 343 -1.763990 14 H s
72 -1.564605 3 C s 306 1.530270 11 C py
103 1.488590 4 C py 323 1.251624 12 H s
Vector 47 Occ=0.000000D+00 E= 2.302612D-02
MO Center= -1.5D-01, -1.5D+00, -8.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.955922 3 C s 130 -2.809395 5 C s
383 -2.396876 18 H s 363 2.229407 16 H s
275 -1.818681 10 C s 373 1.548861 17 H s
219 -1.331550 8 C py 75 -1.323298 3 C pz
104 -1.099789 4 C pz 102 1.090011 4 C px
Vector 48 Occ=0.000000D+00 E= 2.726660D-02
MO Center= -3.4D-01, -1.7D+00, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.132448 3 C s 130 -4.899307 5 C s
323 2.972182 12 H s 43 -2.640809 2 C s
104 -2.354400 4 C pz 101 -2.165043 4 C s
393 -1.937960 19 H s 162 1.662620 6 C pz
159 1.584920 6 C s 275 -1.464285 10 C s
Vector 49 Occ=0.000000D+00 E= 3.012596D-02
MO Center= 2.9D-01, -6.1D-01, -8.3D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.562046 5 C s 43 -3.066888 2 C s
333 2.837330 13 H s 103 -2.774837 4 C py
363 -2.788666 16 H s 159 2.481631 6 C s
275 -2.331283 10 C s 75 1.988252 3 C pz
132 1.886428 5 C py 73 -1.853618 3 C px
Vector 50 Occ=0.000000D+00 E= 3.756042D-02
MO Center= -2.0D-01, -5.8D-01, -7.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.347443 2 C s 159 -2.502523 6 C s
383 2.485330 18 H s 72 -2.095594 3 C s
75 -1.882821 3 C pz 333 -1.824129 13 H s
373 -1.712027 17 H s 101 1.680524 4 C s
343 1.272619 14 H s 103 1.228521 4 C py
Vector 51 Occ=0.000000D+00 E= 4.916141D-02
MO Center= -6.2D-03, -4.0D-01, 5.0D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.520692 3 C s 393 -3.535707 19 H s
130 -3.405886 5 C s 343 -3.277120 14 H s
363 3.010135 16 H s 373 -2.907136 17 H s
133 -2.539631 5 C pz 75 -2.426393 3 C pz
333 2.376730 13 H s 307 2.152778 11 C pz
Vector 52 Occ=0.000000D+00 E= 5.639424D-02
MO Center= 8.4D-02, 5.3D-01, 1.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.217361 14 H s 333 -4.305427 13 H s
132 -3.609028 5 C py 219 -2.914933 8 C py
101 2.743505 4 C s 103 2.704445 4 C py
323 2.597676 12 H s 393 -2.565960 19 H s
74 -2.186457 3 C py 353 -2.134058 15 H s
Vector 53 Occ=0.000000D+00 E= 6.088656D-02
MO Center= 6.4D-03, 4.6D-01, 8.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.392528 3 C s 130 -4.042362 5 C s
343 3.307334 14 H s 393 -2.737066 19 H s
333 -2.387538 13 H s 104 -2.136337 4 C pz
323 2.085595 12 H s 373 2.061745 17 H s
103 2.013606 4 C py 73 1.929399 3 C px
Vector 54 Occ=0.000000D+00 E= 6.725468D-02
MO Center= 6.2D-01, 1.6D-02, -6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.706229 3 C s 43 -7.295532 2 C s
101 -5.579946 4 C s 130 -5.511128 5 C s
159 5.225904 6 C s 74 3.470596 3 C py
275 2.407968 10 C s 161 2.367407 6 C py
219 2.016071 8 C py 277 2.002604 10 C py
Vector 55 Occ=0.000000D+00 E= 6.970169D-02
MO Center= -8.2D-01, -7.9D-02, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.856022 3 C s 130 -9.227011 5 C s
43 -4.660518 2 C s 101 -4.275427 4 C s
159 3.492700 6 C s 104 -2.968439 4 C pz
74 2.757304 3 C py 307 2.599242 11 C pz
393 -2.599165 19 H s 75 -2.350469 3 C pz
Vector 56 Occ=0.000000D+00 E= 8.463925D-02
MO Center= 1.8D+00, 8.1D-01, -2.5D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.066033 2 C s 75 -10.153645 3 C pz
133 -8.350325 5 C pz 159 -8.267639 6 C s
73 6.420533 3 C px 343 -5.643546 14 H s
101 5.519827 4 C s 131 5.207287 5 C px
130 -5.067571 5 C s 104 -4.386203 4 C pz
Vector 57 Occ=0.000000D+00 E= 8.699439D-02
MO Center= 1.2D-01, 9.0D-01, 3.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.666078 2 C s 159 -9.613014 6 C s
101 7.309329 4 C s 75 -6.127821 3 C pz
72 -4.848433 3 C s 132 -4.231887 5 C py
74 -4.191861 3 C py 133 -4.187641 5 C pz
333 -3.820716 13 H s 73 3.357818 3 C px
Vector 58 Occ=0.000000D+00 E= 9.699305D-02
MO Center= -2.6D-01, -1.2D+00, -4.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.121728 2 C s 219 5.600485 8 C py
373 3.970046 17 H s 275 3.573731 10 C s
306 -3.480688 11 C py 383 -3.472622 18 H s
75 -3.289936 3 C pz 276 -3.078449 10 C px
133 -2.817171 5 C pz 130 -2.535927 5 C s
Vector 59 Occ=0.000000D+00 E= 1.009897D-01
MO Center= 3.5D-01, -2.0D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.058236 2 C s 219 5.876853 8 C py
130 -3.814066 5 C s 275 3.664411 10 C s
133 -3.588921 5 C pz 131 3.308750 5 C px
159 -3.289251 6 C s 343 -3.299225 14 H s
75 -3.185041 3 C pz 306 -3.176937 11 C py
Vector 60 Occ=0.000000D+00 E= 1.044435D-01
MO Center= -2.0D-01, -4.8D-01, -3.2D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.217071 2 C s 159 -8.551453 6 C s
75 -8.330173 3 C pz 133 -7.102523 5 C pz
393 -6.433673 19 H s 275 -5.653774 10 C s
73 5.021215 3 C px 101 4.964019 4 C s
130 -4.903241 5 C s 162 4.849033 6 C pz
Vector 61 Occ=0.000000D+00 E= 1.123708D-01
MO Center= 5.7D-01, 1.0D+00, -6.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.735488 2 C s 72 -13.442257 3 C s
159 -13.235436 6 C s 132 -6.579867 5 C py
101 6.033692 4 C s 343 5.609156 14 H s
46 -4.890148 2 C pz 75 -4.876849 3 C pz
161 -4.268692 6 C py 74 -4.243400 3 C py
Vector 62 Occ=0.000000D+00 E= 1.143097D-01
MO Center= -9.6D-01, -1.7D+00, 9.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.959501 3 C s 275 8.526114 10 C s
307 6.399610 11 C pz 393 -6.345567 19 H s
130 -5.929390 5 C s 306 -4.660740 11 C py
305 -4.592681 11 C px 75 -3.713807 3 C pz
323 -3.606257 12 H s 74 2.966640 3 C py
Vector 63 Occ=0.000000D+00 E= 1.191528D-01
MO Center= 3.6D-01, 6.0D-01, 4.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.829445 3 C s 130 -10.781199 5 C s
159 6.995816 6 C s 275 5.933947 10 C s
74 5.754114 3 C py 101 -5.424471 4 C s
43 -5.115553 2 C s 104 -4.120614 4 C pz
343 -3.442660 14 H s 103 3.399352 4 C py
Vector 64 Occ=0.000000D+00 E= 1.256077D-01
MO Center= -6.0D-02, -1.8D+00, -6.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.860522 3 C s 130 -15.699559 5 C s
43 -13.074285 2 C s 275 -12.608634 10 C s
159 10.971208 6 C s 219 -9.010715 8 C py
101 -6.911273 4 C s 162 6.230946 6 C pz
74 5.522452 3 C py 307 5.459398 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.277922D-01
MO Center= -3.1D-01, -9.8D-01, -3.3D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.505571 2 C s 159 -9.955274 6 C s
275 -6.817673 10 C s 72 -6.072511 3 C s
101 5.973499 4 C s 75 -5.495376 3 C pz
73 4.668068 3 C px 306 -4.402524 11 C py
161 -4.165105 6 C py 219 3.888436 8 C py
Vector 66 Occ=0.000000D+00 E= 1.313883D-01
MO Center= -1.4D-01, 4.2D-01, 2.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.565720 5 C s 43 4.457333 2 C s
219 4.467367 8 C py 72 3.801190 3 C s
323 -3.731950 12 H s 363 3.490267 16 H s
277 3.468781 10 C py 104 -3.029556 4 C pz
74 2.836166 3 C py 275 2.227766 10 C s
Vector 67 Occ=0.000000D+00 E= 1.393470D-01
MO Center= 2.2D-02, -6.0D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.818315 3 C s 43 4.460977 2 C s
363 -4.301778 16 H s 277 -3.564640 10 C py
275 -3.387604 10 C s 373 3.340074 17 H s
101 3.152109 4 C s 130 3.062300 5 C s
159 -2.690388 6 C s 305 2.472974 11 C px
Vector 68 Occ=0.000000D+00 E= 1.410367D-01
MO Center= -4.9D-01, -5.9D-01, -2.5D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.319362 3 C s 43 -13.999037 2 C s
159 13.063302 6 C s 101 -7.920226 4 C s
74 7.471603 3 C py 130 -6.158389 5 C s
46 5.885504 2 C pz 75 5.766148 3 C pz
161 4.466432 6 C py 323 -4.340147 12 H s
Vector 69 Occ=0.000000D+00 E= 1.458987D-01
MO Center= -4.2D-01, 5.3D-01, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.233177 2 C s 159 -10.237845 6 C s
132 -8.734944 5 C py 73 7.574898 3 C px
104 -7.117272 4 C pz 75 -6.822953 3 C pz
130 -6.581750 5 C s 101 6.495820 4 C s
333 -6.345508 13 H s 46 -6.164510 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.495840D-01
MO Center= -2.5D-01, -2.1D-02, 1.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.803528 3 C s 130 -7.213573 5 C s
104 -6.243616 4 C pz 275 -5.233837 10 C s
323 4.983953 12 H s 102 4.518129 4 C px
161 -4.201723 6 C py 393 -3.827076 19 H s
103 -3.749407 4 C py 277 -3.752325 10 C py
Vector 71 Occ=0.000000D+00 E= 1.505220D-01
MO Center= 4.1D-01, 1.1D+00, 2.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.735082 2 C s 159 -9.595728 6 C s
103 8.824337 4 C py 333 -8.723510 13 H s
132 -8.258940 5 C py 101 8.000539 4 C s
75 -7.443737 3 C pz 130 -5.576567 5 C s
102 5.544169 4 C px 343 5.318027 14 H s
Vector 72 Occ=0.000000D+00 E= 1.604918D-01
MO Center= 1.6D-01, 6.7D-01, -4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.025469 3 C s 343 -8.258867 14 H s
162 6.736060 6 C pz 132 6.329038 5 C py
133 -6.264934 5 C pz 130 -4.956744 5 C s
103 -4.653570 4 C py 43 -4.379621 2 C s
101 -4.145608 4 C s 74 4.091147 3 C py
Vector 73 Occ=0.000000D+00 E= 1.630919D-01
MO Center= -2.0D-01, -2.8D-01, 5.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.008328 3 C s 130 -23.455924 5 C s
43 -14.403516 2 C s 101 -13.382172 4 C s
159 13.078060 6 C s 74 10.554370 3 C py
104 -9.886368 4 C pz 393 -6.959671 19 H s
161 5.791052 6 C py 102 5.413693 4 C px
Vector 74 Occ=0.000000D+00 E= 1.651507D-01
MO Center= -4.2D-02, -9.5D-01, 4.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.696091 2 C s 75 -10.860056 3 C pz
159 -9.068361 6 C s 393 -7.456051 19 H s
101 5.138968 4 C s 307 5.096680 11 C pz
323 5.075523 12 H s 102 4.974953 4 C px
133 -4.480852 5 C pz 44 4.172175 2 C px
Vector 75 Occ=0.000000D+00 E= 1.711271D-01
MO Center= 3.1D-01, -6.3D-01, -8.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.750637 3 C s 130 -6.816699 5 C s
103 5.093643 4 C py 43 -4.609373 2 C s
333 -4.202461 13 H s 307 3.974881 11 C pz
343 3.576000 14 H s 132 -3.535859 5 C py
306 3.104764 11 C py 45 2.892925 2 C py
Vector 76 Occ=0.000000D+00 E= 1.808883D-01
MO Center= -5.2D-01, 2.4D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.614265 2 C s 130 -12.204401 5 C s
75 -8.414226 3 C pz 72 7.751789 3 C s
104 -7.717688 4 C pz 159 -7.362156 6 C s
102 6.990839 4 C px 133 -6.754620 5 C pz
333 5.074682 13 H s 74 4.255310 3 C py
Vector 77 Occ=0.000000D+00 E= 1.843798D-01
MO Center= 6.0D-01, -7.2D-01, -8.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.428774 5 C s 43 -15.104418 2 C s
104 15.052639 4 C pz 72 -14.570826 3 C s
75 9.816271 3 C pz 132 8.869574 5 C py
73 -8.107749 3 C px 159 8.053112 6 C s
131 -6.790669 5 C px 102 -6.485563 4 C px
Vector 78 Occ=0.000000D+00 E= 1.917049D-01
MO Center= 1.6D-01, -7.5D-03, -5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.303313 2 C s 159 -14.046779 6 C s
72 -13.926175 3 C s 101 8.198427 4 C s
73 6.190447 3 C px 131 5.549519 5 C px
46 -5.391270 2 C pz 306 -5.344293 11 C py
133 -4.835623 5 C pz 104 -4.642352 4 C pz
Vector 79 Occ=0.000000D+00 E= 1.979389D-01
MO Center= -3.9D-02, 2.0D-01, 7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.973848 2 C s 159 -10.526802 6 C s
75 -10.222489 3 C pz 73 9.159626 3 C px
161 -8.685506 6 C py 306 -6.680450 11 C py
131 6.626973 5 C px 130 -6.388761 5 C s
133 -6.034990 5 C pz 219 5.688430 8 C py
Vector 80 Occ=0.000000D+00 E= 2.029505D-01
MO Center= 1.7D-01, 1.5D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 53.372112 3 C s 130 -42.632102 5 C s
104 -17.745779 4 C pz 101 -15.746667 4 C s
74 14.380650 3 C py 159 11.027269 6 C s
102 10.500941 4 C px 43 -8.724265 2 C s
75 -7.829093 3 C pz 133 -7.692239 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.071075D-01
MO Center= 5.4D-01, -1.1D+00, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -27.119104 5 C s 72 26.607943 3 C s
133 -13.681528 5 C pz 219 13.110185 8 C py
75 -11.317742 3 C pz 74 11.177142 3 C py
162 10.368134 6 C pz 104 -9.179121 4 C pz
275 9.135637 10 C s 102 8.795170 4 C px
Vector 82 Occ=0.000000D+00 E= 2.226687D-01
MO Center= -2.0D-01, -3.8D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.846998 2 C s 159 -17.134612 6 C s
132 -11.419545 5 C py 104 -10.853761 4 C pz
219 -10.172535 8 C py 72 -8.461847 3 C s
46 -7.861515 2 C pz 102 7.027659 4 C px
101 6.970833 4 C s 130 -6.022576 5 C s
Vector 83 Occ=0.000000D+00 E= 2.344702D-01
MO Center= 3.0D-01, -2.3D-01, 8.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.912527 3 C s 130 -12.478985 5 C s
219 -9.976194 8 C py 275 -9.214942 10 C s
104 -5.991207 4 C pz 73 5.514993 3 C px
159 5.457913 6 C s 43 -5.422500 2 C s
213 4.657121 8 C s 220 -4.613304 8 C pz
Vector 84 Occ=0.000000D+00 E= 2.410739D-01
MO Center= 1.0D-01, 9.8D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 52.273725 5 C s 72 -45.589685 3 C s
104 27.047130 4 C pz 75 25.235908 3 C pz
43 -21.678636 2 C s 102 -19.538533 4 C px
133 16.914897 5 C pz 132 15.528657 5 C py
73 -13.107480 3 C px 103 -11.379481 4 C py
Vector 85 Occ=0.000000D+00 E= 2.459338D-01
MO Center= 1.0D-01, -3.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.502092 3 C s 130 -18.200964 5 C s
101 -14.764227 4 C s 275 13.348741 10 C s
159 11.855794 6 C s 43 -10.092845 2 C s
74 9.796948 3 C py 104 -9.081432 4 C pz
219 8.153992 8 C py 102 6.170950 4 C px
Vector 86 Occ=0.000000D+00 E= 2.527082D-01
MO Center= 4.4D-01, 6.1D-02, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -17.487467 5 C s 72 17.335574 3 C s
219 -11.103456 8 C py 73 10.658027 3 C px
75 -9.374332 3 C pz 104 -8.994785 4 C pz
132 -8.272189 5 C py 306 7.638730 11 C py
131 6.752671 5 C px 133 -6.620438 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.559679D-01
MO Center= 3.7D-01, 2.3D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.927561 3 C s 219 13.181970 8 C py
130 -10.167887 5 C s 306 -9.146055 11 C py
101 -8.867986 4 C s 159 8.038843 6 C s
74 7.570156 3 C py 104 -6.476037 4 C pz
393 -5.787619 19 H s 43 -5.330258 2 C s
Vector 88 Occ=0.000000D+00 E= 2.619988D-01
MO Center= 1.4D-01, 6.2D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 47.682303 2 C s 72 -42.835777 3 C s
159 -37.565743 6 C s 101 24.921469 4 C s
75 -17.312804 3 C pz 74 -16.004761 3 C py
161 -14.951393 6 C py 130 13.408802 5 C s
162 -10.842010 6 C pz 73 10.182097 3 C px
Vector 89 Occ=0.000000D+00 E= 2.669013D-01
MO Center= -4.2D-01, 3.8D-01, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 61.885644 2 C s 159 -43.849034 6 C s
72 -35.460531 3 C s 101 27.783226 4 C s
75 -25.283015 3 C pz 132 -19.035330 5 C py
73 15.460541 3 C px 74 -12.294763 3 C py
161 -11.001998 6 C py 46 -9.174996 2 C pz
Vector 90 Occ=0.000000D+00 E= 2.751794D-01
MO Center= -4.1D-01, 4.5D-01, 9.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.796207 3 C s 130 -10.278937 5 C s
307 7.650943 11 C pz 162 6.561559 6 C pz
43 -6.455366 2 C s 275 6.297284 10 C s
133 -5.612341 5 C pz 219 -5.517896 8 C py
75 -5.112441 3 C pz 220 -4.931735 8 C pz
Vector 91 Occ=0.000000D+00 E= 2.770324D-01
MO Center= 8.4D-01, 1.4D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.045380 2 C s 159 -30.702253 6 C s
75 -26.067087 3 C pz 130 -19.563681 5 C s
133 -19.290736 5 C pz 73 16.297670 3 C px
104 -15.340753 4 C pz 101 14.320771 4 C s
131 11.544075 5 C px 132 -10.828778 5 C py
Vector 92 Occ=0.000000D+00 E= 2.875643D-01
MO Center= -1.6D-01, -3.9D-01, -3.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.713207 3 C s 130 -27.588246 5 C s
275 -17.773478 10 C s 104 -15.762675 4 C pz
102 9.818841 4 C px 219 -9.393120 8 C py
132 -9.250571 5 C py 75 -7.621138 3 C pz
307 6.913707 11 C pz 74 6.181507 3 C py
Vector 93 Occ=0.000000D+00 E= 2.900331D-01
MO Center= 6.8D-02, 2.3D-01, 5.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.696371 5 C s 72 -19.253475 3 C s
43 -18.809676 2 C s 75 16.392757 3 C pz
104 14.151835 4 C pz 275 13.833005 10 C s
132 12.381224 5 C py 73 -10.336863 3 C px
219 10.281934 8 C py 220 9.689692 8 C pz
Vector 94 Occ=0.000000D+00 E= 2.930361D-01
MO Center= -2.4D-01, 8.9D-01, 3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -7.990222 11 C pz 219 7.949787 8 C py
103 7.218489 4 C py 220 7.199134 8 C pz
333 -5.484611 13 H s 343 5.170224 14 H s
133 5.010731 5 C pz 271 -4.915485 10 C s
162 -4.733025 6 C pz 45 -4.706517 2 C py
Vector 95 Occ=0.000000D+00 E= 3.033556D-01
MO Center= 7.9D-02, 5.6D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.779140 5 C s 43 -30.958342 2 C s
104 26.342915 4 C pz 72 -24.623475 3 C s
75 23.653117 3 C pz 132 21.805601 5 C py
159 19.111963 6 C s 102 -16.788990 4 C px
73 -14.783651 3 C px 46 9.796064 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.131845D-01
MO Center= -2.0D-01, -1.3D+00, -6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.776328 3 C s 130 -18.105377 5 C s
43 -9.375860 2 C s 159 9.138118 6 C s
101 -8.750361 4 C s 74 8.199755 3 C py
104 -6.917513 4 C pz 161 5.392670 6 C py
275 5.342461 10 C s 102 4.220021 4 C px
Vector 97 Occ=0.000000D+00 E= 3.243830D-01
MO Center= -1.3D-01, -4.6D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.550000 3 C s 130 -32.438110 5 C s
43 -21.973255 2 C s 159 20.271788 6 C s
101 -17.739194 4 C s 104 -14.723421 4 C pz
74 13.285001 3 C py 161 10.060698 6 C py
102 9.385045 4 C px 219 -6.744666 8 C py
Vector 98 Occ=0.000000D+00 E= 3.262280D-01
MO Center= -1.7D-01, 6.3D-01, 3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.278958 3 C s 130 -31.652604 5 C s
104 -15.176561 4 C pz 74 13.388252 3 C py
43 12.959257 2 C s 133 -12.314663 5 C pz
75 -11.216279 3 C pz 102 9.291946 4 C px
188 8.078697 7 O s 73 7.424519 3 C px
Vector 99 Occ=0.000000D+00 E= 3.393163D-01
MO Center= 3.8D-01, -9.0D-02, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.808567 2 C s 246 -6.213892 9 O s
133 -5.116448 5 C pz 161 -4.922415 6 C py
126 4.888869 5 C s 343 -4.833820 14 H s
101 4.784264 4 C s 271 4.467690 10 C s
131 4.236226 5 C px 68 -3.656178 3 C s
Vector 100 Occ=0.000000D+00 E= 3.476932D-01
MO Center= 5.0D-01, -4.0D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.684293 2 C s 159 -16.532182 6 C s
72 -12.750198 3 C s 219 -12.408516 8 C py
74 -12.133992 3 C py 132 -12.085050 5 C py
306 9.151346 11 C py 101 9.061033 4 C s
104 -6.571771 4 C pz 75 -6.493215 3 C pz
Vector 101 Occ=0.000000D+00 E= 3.585444D-01
MO Center= 2.1D-01, 1.5D-02, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 14.503263 4 C py 306 10.985832 11 C py
393 9.951375 19 H s 333 -9.186571 13 H s
246 8.650447 9 O s 43 -8.155324 2 C s
161 7.185796 6 C py 75 7.056458 3 C pz
133 6.121134 5 C pz 343 6.053666 14 H s
Vector 102 Occ=0.000000D+00 E= 3.590452D-01
MO Center= -4.4D-01, 3.3D-01, 9.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.246763 3 C s 130 -27.812511 5 C s
159 24.742452 6 C s 43 -20.957333 2 C s
74 19.679762 3 C py 101 -18.440369 4 C s
104 -9.791176 4 C pz 161 7.759747 6 C py
46 7.679732 2 C pz 188 -7.690521 7 O s
Vector 103 Occ=0.000000D+00 E= 3.635638D-01
MO Center= 7.4D-02, 1.3D-01, 7.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.527654 2 C s 159 -10.281669 6 C s
75 -8.901095 3 C pz 104 -7.511885 4 C pz
130 -6.692033 5 C s 101 6.310162 4 C s
74 -6.113605 3 C py 132 -5.969503 5 C py
73 5.297389 3 C px 102 4.750714 4 C px
Vector 104 Occ=0.000000D+00 E= 3.671711D-01
MO Center= 1.0D-02, 9.5D-02, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.746104 2 C s 159 -24.425690 6 C s
75 -14.691272 3 C pz 104 -11.448195 4 C pz
101 11.069220 4 C s 72 -10.430451 3 C s
162 -10.475967 6 C pz 130 -9.580778 5 C s
73 8.957523 3 C px 161 -8.906196 6 C py
Vector 105 Occ=0.000000D+00 E= 3.836189D-01
MO Center= -2.6D-02, 8.0D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.209330 3 C s 130 -22.844509 5 C s
74 9.491914 3 C py 104 -9.066267 4 C pz
188 7.358088 7 O s 132 -6.828942 5 C py
162 6.384981 6 C pz 103 6.070375 4 C py
133 -5.990497 5 C pz 102 5.956982 4 C px
Vector 106 Occ=0.000000D+00 E= 3.865888D-01
MO Center= -3.0D-01, 3.5D-01, 7.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.287655 5 C s 72 9.161200 3 C s
104 -5.478473 4 C pz 68 4.865853 3 C s
75 -4.774019 3 C pz 103 3.784927 4 C py
275 -3.782390 10 C s 102 3.601545 4 C px
132 -3.410739 5 C py 300 -3.375968 11 C s
Vector 107 Occ=0.000000D+00 E= 3.972598D-01
MO Center= 4.2D-01, -4.9D-01, -4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.217369 3 C s 159 22.945516 6 C s
43 -22.405930 2 C s 101 -16.511209 4 C s
74 13.014777 3 C py 130 -12.747837 5 C s
219 11.075007 8 C py 275 10.029057 10 C s
75 8.682865 3 C pz 306 -7.168798 11 C py
Vector 108 Occ=0.000000D+00 E= 4.294974D-01
MO Center= -1.4D-01, -9.2D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.722340 5 C s 43 -11.779859 2 C s
75 11.716644 3 C pz 72 -10.933312 3 C s
159 8.695355 6 C s 104 8.488310 4 C pz
73 -7.116031 3 C px 133 6.608977 5 C pz
102 -5.636895 4 C px 300 5.117237 11 C s
Vector 109 Occ=0.000000D+00 E= 4.406752D-01
MO Center= -1.2D-01, -9.2D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 -6.373372 11 C py 300 6.175851 11 C s
74 5.318286 3 C py 219 4.667461 8 C py
307 -4.341103 11 C pz 72 -4.156354 3 C s
75 4.079316 3 C pz 39 -3.850978 2 C s
130 3.669452 5 C s 45 -3.622909 2 C py
Vector 110 Occ=0.000000D+00 E= 4.498901D-01
MO Center= 3.2D-01, 4.0D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.963406 2 C s 159 -31.044755 6 C s
75 -21.650668 3 C pz 101 17.297832 4 C s
72 -15.761706 3 C s 73 13.159875 3 C px
188 11.170434 7 O s 132 -9.694404 5 C py
133 -9.533106 5 C pz 74 -9.057204 3 C py
Vector 111 Occ=0.000000D+00 E= 4.604751D-01
MO Center= 5.3D-02, 1.1D+00, 1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.925659 5 C s 72 -12.715653 3 C s
75 7.645539 3 C pz 104 6.116630 4 C pz
132 4.978589 5 C py 213 4.953263 8 C s
73 -4.817541 3 C px 275 -4.612230 10 C s
14 -4.540902 1 O s 43 -4.502594 2 C s
Vector 112 Occ=0.000000D+00 E= 4.685538D-01
MO Center= 8.5D-02, -2.2D-01, -2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.166612 11 C s 155 -3.995783 6 C s
39 3.845259 2 C s 213 -3.706823 8 C s
72 -3.615169 3 C s 271 -3.252007 10 C s
97 -3.131749 4 C s 162 2.980419 6 C pz
43 2.896790 2 C s 188 2.662593 7 O s
Vector 113 Occ=0.000000D+00 E= 4.788831D-01
MO Center= -3.8D-01, 8.0D-01, 4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.960752 3 C s 43 -13.728143 2 C s
159 11.457457 6 C s 130 -9.923842 5 C s
39 -6.971036 2 C s 101 -6.611378 4 C s
14 4.759584 1 O s 126 4.709104 5 C s
74 4.444532 3 C py 219 -4.118279 8 C py
Vector 114 Occ=0.000000D+00 E= 4.869545D-01
MO Center= -9.4D-04, 6.2D-01, 8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.452720 3 C s 219 -5.136723 8 C py
126 4.718632 5 C s 300 4.319615 11 C s
271 -4.011618 10 C s 188 -3.521555 7 O s
130 -3.155264 5 C s 97 -3.022012 4 C s
275 -2.880036 10 C s 220 -2.725345 8 C pz
Vector 115 Occ=0.000000D+00 E= 5.037711D-01
MO Center= -1.3D-01, 9.3D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.593511 4 C s 75 12.446246 3 C pz
130 12.046528 5 C s 43 -9.692879 2 C s
126 -8.555551 5 C s 159 8.124695 6 C s
73 -7.899516 3 C px 132 7.358411 5 C py
300 6.686987 11 C s 72 -6.233684 3 C s
center of mass
--------------
x = 0.05107866 y = 0.07455009 z = 0.08337410
moments of inertia (a.u.)
------------------
2967.678111811826 368.740091219281 672.504955190709
368.740091219281 1631.179669477626 -901.434292983307
672.504955190709 -901.434292983307 2141.756120924858
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.674115 -2.255098 -2.255098 5.184311
1 0 1 0 -0.892339 -0.878319 -0.878319 0.864300
1 0 0 1 -1.514903 -1.736259 -1.736259 1.957614
2 2 0 0 -47.351434 -133.937809 -133.937809 220.524184
2 1 1 0 5.256333 94.906864 94.906864 -184.557395
2 1 0 1 -2.023101 180.171822 180.171822 -362.366744
2 0 2 0 -51.747146 -502.426709 -502.426709 953.106273
2 0 1 1 -6.328810 -241.568346 -241.568346 476.807882
2 0 0 2 -46.580855 -357.775054 -357.775054 668.969252
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.478210 5.183007 4.773358 0.000009 0.000303 0.000049
2 C -2.303452 2.955098 4.274476 0.000286 0.000657 -0.000492
3 C -0.983107 1.910198 2.060787 -0.000287 0.001727 0.000733
4 C 0.196796 3.488222 0.307012 -0.001092 -0.000235 0.001627
5 C 1.414199 2.426056 -1.742766 0.000471 0.000655 -0.000917
6 C 1.506642 -0.193486 -2.093977 0.000685 0.000186 -0.001634
7 O 2.786067 -1.210015 -4.094428 -0.000328 0.001929 -0.000502
8 C 0.295920 -1.808346 -0.358120 0.002440 -0.003078 0.000192
9 O 0.248104 -4.381185 -0.403257 -0.003827 0.001109 -0.000097
10 C 0.484087 -5.776830 -2.710936 0.001607 -0.001296 0.000669
11 C -0.924967 -0.699236 1.694245 0.000205 -0.000312 0.000242
12 H -3.171334 1.512513 5.520132 0.000240 -0.000463 -0.000490
13 H 0.145488 5.510548 0.581080 -0.000002 0.000131 0.000168
14 H 2.351511 3.618817 -3.118480 -0.000084 -0.000348 0.000055
15 H 3.577115 0.120179 -5.042701 -0.000311 -0.001419 0.000868
16 H 0.254870 -7.743234 -2.171705 0.000659 0.000104 -0.000322
17 H 2.315458 -5.499979 -3.590344 -0.000122 0.000603 -0.000121
18 H -1.007949 -5.246154 -4.033575 -0.000504 0.000048 0.000079
19 H -1.845241 -1.952903 3.023498 -0.000044 -0.000300 -0.000105
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.27 |
----------------------------------------
| WALL | 0.01 | 15.35 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -535.49090953 -1.2D-04 0.00173 0.00046 0.01828 0.06955 761.3
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.21169 0.00030
2 Stretch 2 3 1.47179 -0.00081
3 Stretch 2 12 1.10824 -0.00007
4 Stretch 3 4 1.39587 -0.00087
5 Stretch 3 11 1.39475 0.00173
6 Stretch 4 5 1.38113 0.00146
7 Stretch 4 13 1.08029 0.00015
8 Stretch 5 6 1.39946 0.00078
9 Stretch 5 14 1.08369 -0.00028
10 Stretch 6 7 1.36688 -0.00080
11 Stretch 6 8 1.40873 0.00133
12 Stretch 7 15 0.96048 -0.00163
13 Stretch 8 9 1.36193 -0.00053
14 Stretch 8 11 1.39334 0.00085
15 Stretch 9 10 1.43258 0.00017
16 Stretch 10 16 1.08579 -0.00026
17 Stretch 10 17 1.08500 0.00003
18 Stretch 10 18 1.09185 0.00033
19 Stretch 11 19 1.08262 0.00014
20 Bend 1 2 3 125.11258 0.00024
21 Bend 1 2 12 120.59734 0.00028
22 Bend 2 3 4 121.11606 -0.00032
23 Bend 2 3 11 119.54494 0.00018
24 Bend 3 2 12 114.29007 -0.00051
25 Bend 3 4 5 119.16604 0.00026
26 Bend 3 4 13 119.48042 -0.00020
27 Bend 3 11 8 122.38859 0.00023
28 Bend 3 11 19 120.42438 0.00004
29 Bend 4 3 11 119.33692 0.00014
30 Bend 4 5 6 121.58185 0.00013
31 Bend 4 5 14 120.26828 0.00006
32 Bend 5 4 13 121.35327 -0.00006
33 Bend 5 6 7 120.66228 0.00008
34 Bend 5 6 8 119.89215 -0.00014
35 Bend 6 5 14 118.14508 -0.00019
36 Bend 6 7 15 109.39481 0.00028
37 Bend 6 8 9 127.11559 0.00064
38 Bend 6 8 11 117.62092 -0.00062
39 Bend 7 6 8 119.44175 0.00007
40 Bend 8 9 10 121.91726 -0.00007
41 Bend 8 11 19 117.18702 -0.00027
42 Bend 9 8 11 115.22324 -0.00002
43 Bend 9 10 16 105.08833 0.00042
44 Bend 9 10 17 111.95386 -0.00025
45 Bend 9 10 18 110.53653 -0.00024
46 Bend 16 10 17 109.99290 -0.00002
47 Bend 16 10 18 109.52218 0.00008
48 Bend 17 10 18 109.64743 0.00004
49 Torsion 1 2 3 4 -0.30945 -0.00001
50 Torsion 1 2 3 11 -179.78168 -0.00000
51 Torsion 2 3 4 5 179.99814 0.00005
52 Torsion 2 3 4 13 0.18660 0.00002
53 Torsion 2 3 11 8 -179.86908 0.00000
54 Torsion 2 3 11 19 0.09731 -0.00000
55 Torsion 3 4 5 6 -0.41868 -0.00003
56 Torsion 3 4 5 14 -179.60807 -0.00005
57 Torsion 3 11 8 6 0.18101 -0.00007
58 Torsion 3 11 8 9 178.03929 0.00000
59 Torsion 4 3 2 12 179.69646 -0.00002
60 Torsion 4 3 11 8 0.64923 0.00001
61 Torsion 4 3 11 19 -179.38437 0.00001
62 Torsion 4 5 6 7 -178.01961 -0.00007
63 Torsion 4 5 6 8 1.26488 -0.00002
64 Torsion 5 4 3 11 -0.52855 0.00004
65 Torsion 5 6 7 15 2.40487 0.00018
66 Torsion 5 6 8 9 -178.68841 0.00002
67 Torsion 5 6 8 11 -1.11831 0.00008
68 Torsion 6 5 4 13 179.38921 -0.00001
69 Torsion 6 8 9 10 -27.24296 0.00065
70 Torsion 6 8 11 19 -179.78641 -0.00006
71 Torsion 7 6 5 14 1.18641 -0.00005
72 Torsion 7 6 8 9 0.60484 0.00007
73 Torsion 7 6 8 11 178.17494 0.00012
74 Torsion 8 6 5 14 -179.52911 -0.00000
75 Torsion 8 6 7 15 -176.88281 0.00014
76 Torsion 8 9 10 16 -176.35341 -0.00054
77 Torsion 8 9 10 17 64.27503 -0.00063
78 Torsion 8 9 10 18 -58.28096 -0.00033
79 Torsion 9 8 11 19 -1.92813 0.00000
80 Torsion 10 9 8 11 155.13689 0.00061
81 Torsion 11 3 2 12 0.22424 -0.00001
82 Torsion 11 3 4 13 179.65991 0.00001
83 Torsion 13 4 5 14 0.19982 -0.00003
Using steepest descent step in mode 1 due to tiny eigenvalue= 5.4D-05 step= 7.9D-04
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.23161E-07
Largest S eigenvalue : 8.27751E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.23D-07 1.59D-06 3.41D-06 5.98D-06 8.28D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 679.3
Time prior to 1st pass: 679.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4906656640 -1.12D+03 3.31D-04 1.97D-03 684.3
d= 0,ls=0.0,diis 2 -535.4910158693 -3.50D-04 2.41D-05 3.30D-05 689.3
d= 0,ls=0.0,diis 3 -535.4910142450 1.62D-06 1.22D-05 7.90D-05 694.3
d= 0,ls=0.0,diis 4 -535.4910213703 -7.13D-06 3.32D-06 2.81D-06 699.2
d= 0,ls=0.0,diis 5 -535.4910215619 -1.92D-07 1.38D-06 9.24D-07 704.2
Total DFT energy = -535.491021561938
One electron energy = -1880.420471596520
Coulomb energy = 836.123459181592
Exchange-Corr. energy = -72.237571127371
Nuclear repulsion energy = 581.043561980361
Numeric. integr. density = 80.000002019249
Total iterative time = 24.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019296D+01
MO Center= -2.9D-01, 1.3D+00, 7.3D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.443832 3 C s 60 0.355427 3 C s
88 -0.347839 4 C s 89 -0.278602 4 C s
Vector 12 Occ=2.000000D+00 E=-1.098154D+00
MO Center= 1.2D+00, -6.5D-01, -1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.469135 7 O s 184 0.321196 7 O s
238 0.178262 9 O s 176 -0.159215 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071622D+00
MO Center= 3.4D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.471751 9 O s 242 0.326680 9 O s
180 -0.195865 7 O s 184 -0.160226 7 O s
234 -0.159293 9 O s 213 0.156716 8 C s
Vector 14 Occ=2.000000D+00 E=-1.046931D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483197 1 O s 10 0.315344 1 O s
35 0.215069 2 C s 2 -0.164869 1 O s
Vector 15 Occ=2.000000D+00 E=-8.775258D-01
MO Center= 8.2D-02, 4.4D-01, 6.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.222098 3 C s 296 0.216650 11 C s
93 0.210022 4 C s 122 0.198527 5 C s
151 0.173550 6 C s 209 0.172437 8 C s
Vector 16 Occ=2.000000D+00 E=-7.805401D-01
MO Center= 1.5D-01, -4.0D-01, -2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.268687 8 C s 93 -0.237587 4 C s
267 -0.197292 10 C s 122 -0.177830 5 C s
296 0.157150 11 C s
Vector 17 Occ=2.000000D+00 E=-7.780419D-01
MO Center= 5.3D-02, 5.7D-01, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.261828 3 C s 151 -0.244833 6 C s
122 -0.230823 5 C s 296 0.192018 11 C s
Vector 18 Occ=2.000000D+00 E=-7.115401D-01
MO Center= 3.1D-01, -1.5D+00, -9.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.329032 10 C s 93 -0.171160 4 C s
151 0.157465 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671468D-01
MO Center= 6.9D-02, -8.3D-02, -6.7D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218032 11 C s 35 0.201153 2 C s
151 0.173991 6 C s
Vector 20 Occ=2.000000D+00 E=-6.446029D-01
MO Center= 8.1D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229775 4 C s 35 -0.188970 2 C s
122 -0.187663 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805692D-01
MO Center= -1.5D-01, -2.9D-01, 1.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.224975 2 C s 209 0.174525 8 C s
Vector 22 Occ=2.000000D+00 E=-5.748591D-01
MO Center= 6.6D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.187078 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342474D-01
MO Center= -9.2D-02, 8.3D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.122143 9 O py 38 0.118860 2 C pz
321 0.110818 12 H s 96 -0.110067 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.089314D-01
MO Center= -1.1D-02, -5.2D-01, 6.5D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163011 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911262D-01
MO Center= -8.7D-02, 6.2D-01, 2.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.193895 3 C s 130 -0.159730 5 C s
Vector 26 Occ=2.000000D+00 E=-4.814503D-01
MO Center= 3.1D-01, -2.1D+00, -9.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
268 0.182431 10 C px 239 0.181455 9 O px
243 0.157014 9 O px
Vector 27 Occ=2.000000D+00 E=-4.591587D-01
MO Center= -4.9D-02, 7.6D-01, 3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.138170 6 C s 299 0.133308 11 C pz
182 0.126782 7 O py 8 0.125791 1 O py
Vector 28 Occ=2.000000D+00 E=-4.501451D-01
MO Center= -6.1D-02, 2.5D-01, 2.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.121744 11 C py 182 0.120333 7 O py
391 -0.120462 19 H s
Vector 29 Occ=2.000000D+00 E=-4.444677D-01
MO Center= 2.2D-02, -6.5D-01, -1.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.146400 10 C py
Vector 30 Occ=2.000000D+00 E=-4.352680D-01
MO Center= 4.4D-01, -3.0D-01, -7.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.190147 7 O px 185 0.166505 7 O px
Vector 31 Occ=2.000000D+00 E=-4.214078D-01
MO Center= -6.3D-02, 8.8D-02, 2.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.186143 1 O py 72 -0.180729 3 C s
182 -0.164725 7 O py
Vector 32 Occ=2.000000D+00 E=-4.066195D-01
MO Center= -7.1D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.217411 1 O px 36 0.185490 2 C px
11 0.180453 1 O px
Vector 33 Occ=2.000000D+00 E=-3.954299D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.192765 7 O py 186 0.159287 7 O py
96 -0.150608 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.856025D-01
MO Center= -1.4D-02, 2.5D-01, 5.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183569 4 C py 66 -0.156293 3 C py
Vector 35 Occ=2.000000D+00 E=-3.700129D-01
MO Center= 1.4D-01, -7.0D-01, -3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.148888 7 O px 185 0.137975 7 O px
239 -0.137915 9 O px
Vector 36 Occ=2.000000D+00 E=-3.440778D-01
MO Center= 1.3D-01, -7.4D-01, -2.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.196907 9 O pz 245 0.181528 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.274286D-01
MO Center= 1.9D-01, -9.5D-01, -3.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.250458 9 O px 243 0.236244 9 O px
235 0.172488 9 O px
Vector 38 Occ=2.000000D+00 E=-2.655326D-01
MO Center= 6.9D-02, 4.9D-01, 9.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189247 5 C px 297 -0.178092 11 C px
127 0.167387 5 C px 301 -0.156163 11 C px
Vector 39 Occ=2.000000D+00 E=-2.618871D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.322969 1 O pz 13 0.300845 1 O pz
5 0.223609 1 O pz 43 0.203015 2 C s
7 -0.182460 1 O px 11 -0.169884 1 O px
322 -0.164984 12 H s
Vector 40 Occ=2.000000D+00 E=-2.352858D-01
MO Center= 2.3D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207035 9 O px 243 0.203348 9 O px
210 -0.161377 8 C px 214 -0.155612 8 C px
Vector 41 Occ=0.000000D+00 E=-6.716723D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.273406 2 C px 156 0.212805 6 C px
11 -0.200564 1 O px 36 0.201395 2 C px
73 0.199030 3 C px 7 -0.185255 1 O px
102 -0.185670 4 C px 42 0.167881 2 C pz
152 0.157288 6 C px 98 -0.150451 4 C px
Vector 42 Occ=0.000000D+00 E=-2.996978D-02
MO Center= 1.9D-01, 4.4D-01, -6.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.522879 8 C py 305 -0.481448 11 C px
275 0.474016 10 C s 133 -0.397372 5 C pz
220 0.384560 8 C pz 102 0.372647 4 C px
131 -0.364115 5 C px 218 0.355709 8 C px
307 -0.299612 11 C pz 127 -0.277112 5 C px
Vector 43 Occ=0.000000D+00 E=-2.456607D-02
MO Center= 1.9D+00, 4.4D-01, -2.9D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.722153 14 H s 275 -1.479138 10 C s
43 -1.102179 2 C s 353 1.087217 15 H s
133 1.076252 5 C pz 75 0.926753 3 C pz
131 -0.811026 5 C px 219 -0.652023 8 C py
352 0.545866 15 H s 73 -0.541503 3 C px
Vector 44 Occ=0.000000D+00 E=-3.207259D-03
MO Center= -1.6D-01, -2.6D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.181173 10 C s 43 1.838981 2 C s
393 -1.617251 19 H s 383 -1.478009 18 H s
130 -1.425051 5 C s 363 -1.391372 16 H s
343 1.095042 14 H s 75 -1.085016 3 C pz
307 1.044120 11 C pz 306 -1.038110 11 C py
Vector 45 Occ=0.000000D+00 E= 5.631522D-03
MO Center= -3.4D-01, 5.6D-01, 7.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.547517 3 C s 343 -2.387687 14 H s
43 2.322135 2 C s 133 -2.090798 5 C pz
393 -2.002295 19 H s 323 -1.956601 12 H s
75 -1.680031 3 C pz 130 -1.493402 5 C s
131 1.375290 5 C px 162 1.376226 6 C pz
Vector 46 Occ=0.000000D+00 E= 1.504264D-02
MO Center= 4.6D-03, 3.1D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.305295 5 C s 275 2.228905 10 C s
333 -2.211458 13 H s 393 2.090059 19 H s
43 -1.903415 2 C s 343 -1.735528 14 H s
72 -1.622091 3 C s 306 1.545436 11 C py
103 1.486264 4 C py 323 1.241421 12 H s
Vector 47 Occ=0.000000D+00 E= 2.308204D-02
MO Center= -1.5D-01, -1.5D+00, -8.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.792774 3 C s 130 -2.703087 5 C s
383 -2.409619 18 H s 363 2.224029 16 H s
275 -1.774664 10 C s 373 1.545577 17 H s
219 -1.305025 8 C py 75 -1.293597 3 C pz
102 1.057218 4 C px 104 -1.045403 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.723583D-02
MO Center= -3.3D-01, -1.7D+00, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.216566 3 C s 130 -5.026390 5 C s
323 2.943954 12 H s 43 -2.620757 2 C s
104 -2.382128 4 C pz 101 -2.165531 4 C s
393 -1.877206 19 H s 162 1.710511 6 C pz
159 1.535582 6 C s 74 1.413831 3 C py
Vector 49 Occ=0.000000D+00 E= 2.988055D-02
MO Center= 2.6D-01, -7.0D-01, -9.2D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.413758 5 C s 43 -3.089165 2 C s
363 -2.850408 16 H s 333 2.800065 13 H s
103 -2.744247 4 C py 159 2.473098 6 C s
275 -2.397345 10 C s 75 1.942957 3 C pz
132 1.836208 5 C py 73 -1.803400 3 C px
Vector 50 Occ=0.000000D+00 E= 3.767610D-02
MO Center= -1.6D-01, -5.8D-01, -7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.333023 2 C s 159 -2.490672 6 C s
383 2.442247 18 H s 72 -2.004163 3 C s
75 -1.934380 3 C pz 333 -1.810444 13 H s
373 -1.776955 17 H s 101 1.639694 4 C s
343 1.253009 14 H s 103 1.226719 4 C py
Vector 51 Occ=0.000000D+00 E= 4.894909D-02
MO Center= -2.1D-02, -3.4D-01, 4.9D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.640908 3 C s 393 -3.501689 19 H s
343 -3.398902 14 H s 130 -3.355542 5 C s
363 3.053118 16 H s 373 -2.861708 17 H s
133 -2.519965 5 C pz 333 2.500327 13 H s
75 -2.275182 3 C pz 307 2.143361 11 C pz
Vector 52 Occ=0.000000D+00 E= 5.649118D-02
MO Center= 9.2D-02, 5.1D-01, 2.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.161928 14 H s 333 -4.269943 13 H s
132 -3.633909 5 C py 219 -2.949518 8 C py
101 2.742321 4 C s 103 2.699564 4 C py
323 2.616246 12 H s 393 -2.619872 19 H s
74 -2.211731 3 C py 353 -2.139817 15 H s
Vector 53 Occ=0.000000D+00 E= 6.071954D-02
MO Center= 3.9D-03, 4.3D-01, 8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.543977 3 C s 130 -4.235043 5 C s
343 3.303364 14 H s 393 -2.840383 19 H s
333 -2.411721 13 H s 104 -2.224678 4 C pz
323 2.153082 12 H s 373 2.067617 17 H s
103 2.020201 4 C py 73 2.005613 3 C px
Vector 54 Occ=0.000000D+00 E= 6.711743D-02
MO Center= 6.0D-01, -1.8D-02, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.184407 3 C s 43 -7.805065 2 C s
101 -5.702941 4 C s 130 -5.700895 5 C s
159 5.511002 6 C s 74 3.567032 3 C py
161 2.438976 6 C py 275 2.357675 10 C s
73 -2.056099 3 C px 219 1.935001 8 C py
Vector 55 Occ=0.000000D+00 E= 7.007786D-02
MO Center= -8.3D-01, -3.5D-02, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.387078 3 C s 130 -9.058410 5 C s
43 -4.080991 2 C s 101 -3.945417 4 C s
159 3.035808 6 C s 104 -2.976090 4 C pz
74 2.589128 3 C py 75 -2.556853 3 C pz
307 2.560418 11 C pz 393 -2.500953 19 H s
Vector 56 Occ=0.000000D+00 E= 8.454880D-02
MO Center= 1.8D+00, 7.8D-01, -2.5D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.551735 2 C s 75 -10.344114 3 C pz
159 -8.501726 6 C s 133 -8.380703 5 C pz
73 6.552414 3 C px 343 -5.644727 14 H s
101 5.602037 4 C s 131 5.286611 5 C px
130 -5.101002 5 C s 104 -4.371461 4 C pz
Vector 57 Occ=0.000000D+00 E= 8.690822D-02
MO Center= 6.3D-02, 9.2D-01, 4.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.474557 2 C s 159 -9.406631 6 C s
101 7.063689 4 C s 75 -5.966461 3 C pz
72 -4.852328 3 C s 74 -4.192732 3 C py
132 -4.123209 5 C py 133 -3.966922 5 C pz
333 -3.870160 13 H s 73 3.256220 3 C px
Vector 58 Occ=0.000000D+00 E= 9.673009D-02
MO Center= -2.5D-01, -1.1D+00, 5.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.540003 2 C s 219 5.995494 8 C py
373 3.864691 17 H s 275 3.758705 10 C s
306 -3.742052 11 C py 75 -3.502752 3 C pz
383 -3.378146 18 H s 133 -3.085480 5 C pz
276 -2.957549 10 C px 130 -2.705241 5 C s
Vector 59 Occ=0.000000D+00 E= 1.009894D-01
MO Center= 3.5D-01, -2.7D-01, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.791901 2 C s 219 5.628390 8 C py
275 3.466841 10 C s 130 -3.427820 5 C s
133 -3.276743 5 C pz 131 3.212749 5 C px
159 -3.202862 6 C s 343 -3.181096 14 H s
306 -3.092320 11 C py 75 -2.901566 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.047168D-01
MO Center= -1.9D-01, -5.2D-01, -3.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.551570 2 C s 159 -8.761604 6 C s
75 -8.645477 3 C pz 133 -7.162306 5 C pz
393 -6.453117 19 H s 275 -6.135052 10 C s
73 5.212333 3 C px 130 -5.202012 5 C s
101 5.005659 4 C s 162 4.922482 6 C pz
Vector 61 Occ=0.000000D+00 E= 1.123595D-01
MO Center= 5.8D-01, 1.0D+00, -7.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.432584 2 C s 72 -13.260074 3 C s
159 -12.873200 6 C s 132 -6.428731 5 C py
101 5.737657 4 C s 343 5.660848 14 H s
46 -4.787402 2 C pz 75 -4.774684 3 C pz
74 -4.206683 3 C py 161 -4.160793 6 C py
Vector 62 Occ=0.000000D+00 E= 1.143038D-01
MO Center= -9.6D-01, -1.7D+00, 9.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.109368 3 C s 275 8.643095 10 C s
307 6.369739 11 C pz 393 -6.281940 19 H s
130 -5.846156 5 C s 306 -4.657834 11 C py
305 -4.539976 11 C px 323 -3.671417 12 H s
75 -3.559694 3 C pz 74 3.062581 3 C py
Vector 63 Occ=0.000000D+00 E= 1.191561D-01
MO Center= 3.8D-01, 6.0D-01, 1.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.083147 3 C s 130 -10.771497 5 C s
159 7.274561 6 C s 275 6.038597 10 C s
74 5.769222 3 C py 43 -5.717469 2 C s
101 -5.565716 4 C s 104 -4.075734 4 C pz
343 -3.463564 14 H s 103 3.421053 4 C py
Vector 64 Occ=0.000000D+00 E= 1.257479D-01
MO Center= -3.2D-02, -1.9D+00, -6.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.730724 3 C s 130 -15.669977 5 C s
43 -12.876926 2 C s 275 -12.709639 10 C s
159 10.857586 6 C s 219 -8.706707 8 C py
101 -6.787385 4 C s 162 6.072427 6 C pz
74 5.628005 3 C py 307 5.470550 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.279169D-01
MO Center= -3.4D-01, -9.0D-01, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.718541 2 C s 159 -10.051340 6 C s
72 -6.823803 3 C s 275 -6.058017 10 C s
101 5.855751 4 C s 75 -5.245421 3 C pz
73 4.551143 3 C px 306 -4.417026 11 C py
219 4.275416 8 C py 161 -4.174821 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314268D-01
MO Center= -1.6D-01, 4.1D-01, 2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.055162 5 C s 43 4.861583 2 C s
72 4.290675 3 C s 219 4.232909 8 C py
323 -3.771187 12 H s 363 3.465898 16 H s
277 3.337428 10 C py 104 -3.287992 4 C pz
74 2.901226 3 C py 131 2.331284 5 C px
Vector 67 Occ=0.000000D+00 E= 1.394109D-01
MO Center= 1.0D-02, -7.1D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 4.696563 16 H s 277 3.821322 10 C py
43 -3.785668 2 C s 72 3.781940 3 C s
373 -3.344106 17 H s 275 3.316756 10 C s
101 -2.656500 4 C s 130 -2.620155 5 C s
305 -2.454043 11 C px 306 2.223577 11 C py
Vector 68 Occ=0.000000D+00 E= 1.408677D-01
MO Center= -5.1D-01, -5.6D-01, 2.5D-04, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.252386 3 C s 43 -14.052437 2 C s
159 12.848563 6 C s 101 -7.840688 4 C s
74 7.387962 3 C py 130 -6.285371 5 C s
75 5.869418 3 C pz 46 5.796422 2 C pz
161 4.464945 6 C py 323 -4.128927 12 H s
Vector 69 Occ=0.000000D+00 E= 1.457002D-01
MO Center= -4.3D-01, 5.0D-01, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.549224 2 C s 159 -10.421071 6 C s
132 -8.571114 5 C py 73 7.642455 3 C px
104 -7.009127 4 C pz 75 -6.896600 3 C pz
101 6.481093 4 C s 130 -6.363866 5 C s
46 -6.314984 2 C pz 333 -6.270813 13 H s
Vector 70 Occ=0.000000D+00 E= 1.494710D-01
MO Center= -2.1D-01, -3.4D-02, 5.7D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.931275 3 C s 130 -7.763716 5 C s
104 -6.467734 4 C pz 275 -5.458146 10 C s
102 4.940355 4 C px 323 4.781657 12 H s
161 -4.275238 6 C py 277 -3.794391 10 C py
393 -3.606293 19 H s 162 -3.474282 6 C pz
Vector 71 Occ=0.000000D+00 E= 1.505628D-01
MO Center= 3.7D-01, 1.3D+00, 8.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.114639 2 C s 159 -9.892585 6 C s
103 9.232949 4 C py 333 -8.958711 13 H s
132 -8.488869 5 C py 101 8.244296 4 C s
75 -7.512964 3 C pz 343 5.494714 14 H s
102 5.197328 4 C px 130 -5.091552 5 C s
Vector 72 Occ=0.000000D+00 E= 1.605573D-01
MO Center= 1.4D-01, 6.4D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.194761 3 C s 343 -8.344500 14 H s
162 6.590221 6 C pz 132 6.460761 5 C py
133 -6.255749 5 C pz 103 -4.524200 4 C py
220 -4.386953 8 C pz 333 3.838285 13 H s
43 -3.619374 2 C s 130 -3.573135 5 C s
Vector 73 Occ=0.000000D+00 E= 1.633442D-01
MO Center= -1.4D-01, -2.7D-01, 5.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.006437 3 C s 130 -23.904426 5 C s
43 -15.125572 2 C s 101 -13.664218 4 C s
159 13.528987 6 C s 74 10.816952 3 C py
104 -10.100775 4 C pz 393 -6.591600 19 H s
161 5.899555 6 C py 102 5.292828 4 C px
Vector 74 Occ=0.000000D+00 E= 1.648900D-01
MO Center= -3.9D-02, -1.0D+00, 4.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.147097 2 C s 75 -11.014942 3 C pz
159 -8.573387 6 C s 393 -7.772567 19 H s
307 5.499334 11 C pz 130 -5.372541 5 C s
102 5.267061 4 C px 323 5.243757 12 H s
133 -4.721592 5 C pz 101 4.490788 4 C s
Vector 75 Occ=0.000000D+00 E= 1.711062D-01
MO Center= 3.2D-01, -6.0D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.419206 3 C s 130 -6.421848 5 C s
103 5.198026 4 C py 43 -4.885916 2 C s
333 -4.312055 13 H s 307 3.805365 11 C pz
343 3.700086 14 H s 132 -3.453280 5 C py
306 3.329072 11 C py 45 2.940456 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809870D-01
MO Center= -5.1D-01, 3.2D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.912368 2 C s 130 -12.013264 5 C s
75 -8.165174 3 C pz 72 7.912203 3 C s
104 -7.311609 4 C pz 102 6.901186 4 C px
159 -6.853238 6 C s 133 -6.603045 5 C pz
333 5.193313 13 H s 74 4.333926 3 C py
Vector 77 Occ=0.000000D+00 E= 1.838647D-01
MO Center= 6.0D-01, -8.2D-01, -9.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.203636 5 C s 43 -15.266264 2 C s
104 14.762943 4 C pz 72 -14.275813 3 C s
75 10.085477 3 C pz 132 8.593223 5 C py
159 8.131025 6 C s 73 -7.837634 3 C px
131 -6.620386 5 C px 102 -6.578759 4 C px
Vector 78 Occ=0.000000D+00 E= 1.920055D-01
MO Center= 1.7D-01, 6.1D-02, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.806329 2 C s 72 -14.391327 3 C s
159 -14.278025 6 C s 101 8.313305 4 C s
73 6.042485 3 C px 46 -5.597729 2 C pz
131 5.470609 5 C px 306 -4.996182 11 C py
104 -4.815465 4 C pz 133 -4.576666 5 C pz
Vector 79 Occ=0.000000D+00 E= 1.979129D-01
MO Center= -6.7D-02, 1.5D-01, 8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.526996 2 C s 159 -10.634227 6 C s
75 -10.135093 3 C pz 73 9.420830 3 C px
161 -8.600749 6 C py 131 6.834523 5 C px
306 -6.802528 11 C py 130 -6.689736 5 C s
133 -6.054250 5 C pz 219 5.672216 8 C py
Vector 80 Occ=0.000000D+00 E= 2.029091D-01
MO Center= 2.0D-01, 1.3D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.191858 3 C s 130 -41.808423 5 C s
104 -17.725393 4 C pz 101 -15.209944 4 C s
74 13.764451 3 C py 159 10.538697 6 C s
102 10.424471 4 C px 43 -8.362777 2 C s
75 -7.466233 3 C pz 133 -7.274808 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.072110D-01
MO Center= 5.4D-01, -1.0D+00, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -28.165685 5 C s 72 27.904955 3 C s
133 -13.864437 5 C pz 219 13.247936 8 C py
75 -11.734081 3 C pz 74 11.547725 3 C py
162 10.355272 6 C pz 104 -9.427119 4 C pz
275 9.136446 10 C s 102 8.919849 4 C px
Vector 82 Occ=0.000000D+00 E= 2.229729D-01
MO Center= -2.3D-01, -3.8D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.748324 2 C s 159 -17.021670 6 C s
132 -11.185520 5 C py 104 -10.422492 4 C pz
219 -9.850367 8 C py 72 -9.020621 3 C s
46 -7.886983 2 C pz 102 6.838311 4 C px
101 6.686135 4 C s 162 5.656742 6 C pz
Vector 83 Occ=0.000000D+00 E= 2.343557D-01
MO Center= 3.5D-01, -2.9D-01, 6.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.247109 3 C s 130 -11.470466 5 C s
219 -10.673795 8 C py 275 -10.015396 10 C s
73 5.928454 3 C px 104 -5.719156 4 C pz
220 -4.887547 8 C pz 213 4.632180 8 C s
159 4.331460 6 C s 217 4.336908 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411564D-01
MO Center= 7.3D-02, 1.0D+00, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 53.157901 5 C s 72 -47.503464 3 C s
104 27.246040 4 C pz 75 24.733337 3 C pz
43 -20.085201 2 C s 102 -19.494067 4 C px
133 16.513314 5 C pz 132 15.017850 5 C py
73 -12.900738 3 C px 103 -11.374222 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460003D-01
MO Center= 1.1D-01, -2.5D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.317468 3 C s 130 -16.695340 5 C s
101 -14.486214 4 C s 275 12.647335 10 C s
159 12.217273 6 C s 43 -10.922962 2 C s
74 9.734096 3 C py 104 -8.299672 4 C pz
219 7.955125 8 C py 75 6.472256 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.523696D-01
MO Center= 4.6D-01, 6.5D-02, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.731910 5 C s 72 -16.834114 3 C s
219 11.495081 8 C py 73 -11.127351 3 C px
75 10.768645 3 C pz 104 9.719727 4 C pz
132 9.547796 5 C py 43 -9.121663 2 C s
306 -7.843848 11 C py 159 7.284146 6 C s
Vector 87 Occ=0.000000D+00 E= 2.564718D-01
MO Center= 3.2D-01, 2.1D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.245805 3 C s 130 -12.554777 5 C s
219 12.127753 8 C py 306 -8.619867 11 C py
101 -8.197900 4 C s 104 -8.074943 4 C pz
74 7.360382 3 C py 159 6.423958 6 C s
393 -5.630735 19 H s 275 4.651484 10 C s
Vector 88 Occ=0.000000D+00 E= 2.619157D-01
MO Center= 1.5D-01, 6.4D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 49.187515 2 C s 72 -43.607414 3 C s
159 -38.240665 6 C s 101 25.009826 4 C s
75 -17.968773 3 C pz 74 -16.318029 3 C py
161 -14.922103 6 C py 130 13.410064 5 C s
162 -10.806075 6 C pz 73 10.598711 3 C px
Vector 89 Occ=0.000000D+00 E= 2.669533D-01
MO Center= -4.1D-01, 3.3D-01, 6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 61.298236 2 C s 159 -42.786794 6 C s
72 -33.092489 3 C s 101 26.375804 4 C s
75 -25.539613 3 C pz 132 -18.930324 5 C py
73 15.462572 3 C px 74 -11.686876 3 C py
161 -10.213337 6 C py 46 -9.084804 2 C pz
Vector 90 Occ=0.000000D+00 E= 2.743753D-01
MO Center= -3.7D-01, 4.4D-01, 8.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.645703 3 C s 130 -12.123058 5 C s
307 7.763705 11 C pz 162 6.782759 6 C pz
275 6.799340 10 C s 133 -6.512483 5 C pz
43 -6.077517 2 C s 75 -5.789203 3 C pz
219 -5.099276 8 C py 220 -5.100637 8 C pz
Vector 91 Occ=0.000000D+00 E= 2.769917D-01
MO Center= 8.3D-01, 1.1D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 45.751531 2 C s 159 -30.326822 6 C s
75 -25.238570 3 C pz 133 -18.402098 5 C pz
130 -17.909581 5 C s 73 15.664154 3 C px
104 -14.264396 4 C pz 101 13.943440 4 C s
131 11.151784 5 C px 132 -10.029150 5 C py
Vector 92 Occ=0.000000D+00 E= 2.876191D-01
MO Center= -1.1D-01, -3.7D-01, -6.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.189735 3 C s 130 -26.876972 5 C s
275 -18.068514 10 C s 104 -15.293906 4 C pz
219 -9.855276 8 C py 102 9.574693 4 C px
132 -8.913558 5 C py 75 -7.828755 3 C pz
307 6.944702 11 C pz 133 -6.373633 5 C pz
Vector 93 Occ=0.000000D+00 E= 2.901172D-01
MO Center= 5.7D-03, 2.9D-01, 5.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.438195 5 C s 43 -19.289101 2 C s
72 -17.446109 3 C s 75 15.773788 3 C pz
275 13.662008 10 C s 104 13.227845 4 C pz
132 12.148115 5 C py 73 -9.846955 3 C px
159 9.469833 6 C s 219 9.246833 8 C py
Vector 94 Occ=0.000000D+00 E= 2.930518D-01
MO Center= -2.1D-01, 8.4D-01, 3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -8.659198 11 C pz 219 8.414836 8 C py
220 7.836340 8 C pz 103 6.801402 4 C py
72 -6.010483 3 C s 75 5.587585 3 C pz
133 5.535803 5 C pz 333 -5.301371 13 H s
162 -5.050720 6 C pz 271 -4.767954 10 C s
Vector 95 Occ=0.000000D+00 E= 3.036135D-01
MO Center= 4.3D-02, 6.0D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 42.596282 5 C s 43 -30.402648 2 C s
104 26.560631 4 C pz 72 -25.942486 3 C s
75 23.647005 3 C pz 132 21.906770 5 C py
159 18.333881 6 C s 102 -16.978063 4 C px
73 -14.573512 3 C px 46 9.752853 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.134659D-01
MO Center= -2.0D-01, -1.3D+00, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.069966 3 C s 130 -16.050064 5 C s
43 -10.381358 2 C s 159 9.509138 6 C s
101 -8.575527 4 C s 74 7.862659 3 C py
104 -5.746103 4 C pz 275 5.472745 10 C s
161 5.235112 6 C py 188 -4.112826 7 O s
Vector 97 Occ=0.000000D+00 E= 3.238096D-01
MO Center= -1.3D-01, -4.3D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.778758 3 C s 130 -33.331171 5 C s
43 -22.143952 2 C s 159 20.451624 6 C s
101 -17.915838 4 C s 104 -15.077413 4 C pz
74 13.870522 3 C py 161 10.107556 6 C py
102 9.607156 4 C px 219 -6.587282 8 C py
Vector 98 Occ=0.000000D+00 E= 3.271597D-01
MO Center= -1.9D-01, 6.2D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.851295 3 C s 130 -31.983807 5 C s
104 -15.387015 4 C pz 43 14.478943 2 C s
74 13.237177 3 C py 133 -12.619233 5 C pz
75 -11.920040 3 C pz 102 9.531055 4 C px
188 8.112158 7 O s 73 7.665978 3 C px
Vector 99 Occ=0.000000D+00 E= 3.393538D-01
MO Center= 3.7D-01, -4.3D-02, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.801318 2 C s 246 -6.209145 9 O s
161 -5.106051 6 C py 343 -5.074741 14 H s
133 -5.045628 5 C pz 126 4.984865 5 C s
101 4.743376 4 C s 271 4.443157 10 C s
131 4.213660 5 C px 219 3.766674 8 C py
Vector 100 Occ=0.000000D+00 E= 3.475748D-01
MO Center= 4.9D-01, -4.1D-01, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.118143 2 C s 159 -16.567425 6 C s
72 -13.617851 3 C s 74 -12.594677 3 C py
219 -12.269455 8 C py 132 -11.714560 5 C py
101 9.330998 4 C s 306 9.302373 11 C py
75 -6.436294 3 C pz 104 -6.124667 4 C pz
Vector 101 Occ=0.000000D+00 E= 3.584716D-01
MO Center= 3.2D-01, 5.7D-02, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.914690 2 C s 103 -13.862099 4 C py
72 -12.949064 3 C s 159 -11.758159 6 C s
393 -9.019433 19 H s 161 -8.936836 6 C py
246 -8.950321 9 O s 75 -8.827249 3 C pz
306 -8.797192 11 C py 333 8.478340 13 H s
Vector 102 Occ=0.000000D+00 E= 3.591717D-01
MO Center= -4.6D-01, 1.5D-01, 9.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 46.234407 3 C s 130 -26.309841 5 C s
159 23.325955 6 C s 43 -19.818281 2 C s
74 19.894079 3 C py 101 -17.489114 4 C s
104 -9.391782 4 C pz 306 -9.296167 11 C py
275 7.636942 10 C s 46 6.907750 2 C pz
Vector 103 Occ=0.000000D+00 E= 3.633806D-01
MO Center= 5.8D-02, 1.4D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.898483 2 C s 159 -9.183081 6 C s
75 -8.414983 3 C pz 130 -8.347469 5 C s
104 -8.039712 4 C pz 132 -6.484171 5 C py
74 -5.378590 3 C py 101 5.325085 4 C s
102 5.160376 4 C px 73 4.999831 3 C px
Vector 104 Occ=0.000000D+00 E= 3.670963D-01
MO Center= 1.1D-02, 1.1D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.588728 2 C s 159 -23.265679 6 C s
75 -14.137529 3 C pz 104 -11.102685 4 C pz
162 -10.519789 6 C pz 101 10.101311 4 C s
72 -9.635154 3 C s 130 -9.647185 5 C s
73 8.663529 3 C px 161 -8.405849 6 C py
Vector 105 Occ=0.000000D+00 E= 3.832621D-01
MO Center= -9.1D-03, 1.3D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.120090 3 C s 130 -22.579753 5 C s
74 9.081009 3 C py 104 -9.049498 4 C pz
188 7.315025 7 O s 43 7.138299 2 C s
132 -7.074942 5 C py 75 -6.232404 3 C pz
162 6.084586 6 C pz 14 -5.975045 1 O s
Vector 106 Occ=0.000000D+00 E= 3.866751D-01
MO Center= -2.8D-01, 3.0D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.485581 3 C s 130 -10.270717 5 C s
104 -5.811983 4 C pz 68 4.848184 3 C s
75 -4.850071 3 C pz 103 4.066055 4 C py
102 3.775113 4 C px 275 -3.777597 10 C s
132 -3.597001 5 C py 300 -3.446892 11 C s
Vector 107 Occ=0.000000D+00 E= 3.965225D-01
MO Center= 4.2D-01, -5.0D-01, -4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.734209 3 C s 159 22.754043 6 C s
43 -22.448033 2 C s 101 -16.190627 4 C s
130 -13.166258 5 C s 74 13.042409 3 C py
219 10.645757 8 C py 275 9.887680 10 C s
75 8.543420 3 C pz 306 -6.944566 11 C py
Vector 108 Occ=0.000000D+00 E= 4.294460D-01
MO Center= -1.6D-01, -8.5D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.560428 5 C s 75 11.713636 3 C pz
43 -11.545767 2 C s 72 -10.895436 3 C s
159 8.576284 6 C s 104 8.280568 4 C pz
73 -7.122118 3 C px 133 6.553644 5 C pz
102 -5.497732 4 C px 300 5.306146 11 C s
Vector 109 Occ=0.000000D+00 E= 4.402505D-01
MO Center= -1.0D-01, -9.3D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 -6.083915 11 C py 300 5.857610 11 C s
72 -5.191780 3 C s 219 4.524209 8 C py
74 4.471746 3 C py 43 4.122575 2 C s
39 -4.086737 2 C s 307 -3.938126 11 C pz
45 -3.579059 2 C py 130 3.206963 5 C s
Vector 110 Occ=0.000000D+00 E= 4.495341D-01
MO Center= 3.3D-01, 3.0D-01, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 37.676356 2 C s 159 -30.656250 6 C s
75 -21.845580 3 C pz 101 16.857647 4 C s
72 -15.337051 3 C s 73 13.175336 3 C px
188 10.751867 7 O s 74 -9.511805 3 C py
132 -9.488845 5 C py 133 -9.348600 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606233D-01
MO Center= 4.2D-02, 1.2D+00, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.884664 5 C s 72 -12.323488 3 C s
75 7.931447 3 C pz 104 6.172869 4 C pz
132 5.041464 5 C py 43 -5.015743 2 C s
73 -4.930294 3 C px 213 4.849904 8 C s
14 -4.593611 1 O s 275 -4.414441 10 C s
Vector 112 Occ=0.000000D+00 E= 4.680876D-01
MO Center= 8.2D-02, -2.6D-01, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.582123 11 C s 43 4.493665 2 C s
155 -4.364814 6 C s 213 -3.947543 8 C s
188 3.524223 7 O s 162 3.500191 6 C pz
97 -3.408502 4 C s 39 3.363459 2 C s
159 -3.359395 6 C s 271 -2.939398 10 C s
Vector 113 Occ=0.000000D+00 E= 4.794203D-01
MO Center= -4.1D-01, 8.2D-01, 4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.324266 3 C s 43 -14.648435 2 C s
159 12.082526 6 C s 130 -9.745302 5 C s
39 -7.063912 2 C s 101 -6.869709 4 C s
14 4.831798 1 O s 74 4.674657 3 C py
126 4.537949 5 C s 213 4.170572 8 C s
Vector 114 Occ=0.000000D+00 E= 4.860576D-01
MO Center= 4.5D-02, 6.7D-01, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.848573 3 C s 219 -5.138898 8 C py
126 4.989425 5 C s 300 4.219019 11 C s
271 -3.821367 10 C s 130 -3.654462 5 C s
97 -3.626273 4 C s 188 -3.402319 7 O s
275 -2.956760 10 C s 220 -2.770430 8 C pz
Vector 115 Occ=0.000000D+00 E= 5.039774D-01
MO Center= -1.7D-01, 9.4D-01, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.532725 4 C s 130 12.442528 5 C s
75 12.318038 3 C pz 43 -9.223289 2 C s
126 -8.465670 5 C s 73 -7.832730 3 C px
159 7.690524 6 C s 132 7.235082 5 C py
72 -6.871241 3 C s 300 6.696272 11 C s
center of mass
--------------
x = 0.05358567 y = 0.07319205 z = 0.08510579
moments of inertia (a.u.)
------------------
2962.876105244811 372.111870772544 674.011180108961
372.111870772544 1631.320225395394 -899.031899683980
674.011180108961 -899.031899683980 2142.444198630470
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.666786 -2.346387 -2.346387 5.359560
1 0 1 0 -0.888678 -0.828677 -0.828677 0.768677
1 0 0 1 -1.518276 -1.798482 -1.798482 2.078689
2 2 0 0 -47.454224 -134.637399 -134.637399 221.820575
2 1 1 0 5.303072 95.776218 95.776218 -186.249365
2 1 0 1 -1.977055 180.528562 180.528562 -363.034180
2 0 2 0 -51.769246 -501.812670 -501.812670 951.856095
2 0 1 1 -6.313943 -240.923673 -240.923673 475.533403
2 0 0 2 -46.450413 -357.132360 -357.132360 667.814306
Line search:
step= 1.00 grad=-1.2D-04 hess= 1.1D-05 energy= -535.491022 mode=restrict
new step= 4.00 predicted energy= -535.491230
--------
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 -1.34810455 2.73413576 2.50661633
2 C 6.0000 -1.22676689 1.55639306 2.26007980
3 C 6.0000 -0.52204138 1.00812814 1.08868400
4 C 6.0000 0.07951909 1.84076107 0.14572732
5 C 6.0000 0.74954503 1.27911254 -0.92358656
6 C 6.0000 0.82031178 -0.10507417 -1.09399809
7 O 8.0000 1.50652950 -0.64876472 -2.14238767
8 C 6.0000 0.18751946 -0.95900008 -0.16718872
9 O 8.0000 0.15753754 -2.32094121 -0.20349988
10 C 6.0000 0.24707161 -3.04054719 -1.44054156
11 C 6.0000 -0.45697430 -0.37453746 0.91749290
12 H 1.0000 -1.66043535 0.79175742 2.93544052
13 H 1.0000 0.02665664 2.91296697 0.26799834
14 H 1.0000 1.23552310 1.91233988 -1.65623272
15 H 1.0000 1.87145255 0.05587859 -2.68700032
16 H 1.0000 0.00963779 -4.06883534 -1.18309217
17 H 1.0000 1.24301933 -2.98937689 -1.86832254
18 H 1.0000 -0.48209815 -2.66558292 -2.16038581
19 H 1.0000 -0.92339931 -1.03937381 1.63343772
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3419620235
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.8905839299 0.4849564831 2.4333770129
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.32430E-07
Largest S eigenvalue : 8.35352E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.32D-07 1.59D-06 3.63D-06 6.06D-06 8.35D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 704.5
Time prior to 1st pass: 704.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4879852795 -1.12D+03 9.60D-04 1.76D-02 709.5
d= 0,ls=0.0,diis 2 -535.4911315656 -3.15D-03 5.82D-05 1.77D-04 714.4
d= 0,ls=0.0,diis 3 -535.4911640541 -3.25D-05 1.83D-05 8.30D-05 719.4
d= 0,ls=0.0,diis 4 -535.4911701739 -6.12D-06 6.93D-06 2.25D-05 724.4
d= 0,ls=0.0,diis 5 -535.4911722399 -2.07D-06 2.38D-06 1.23D-06 729.3
d= 0,ls=0.0,diis 6 -535.4911723357 -9.58D-08 1.04D-06 3.89D-07 734.3
Total DFT energy = -535.491172335690
One electron energy = -1881.021747604429
Coulomb energy = 836.428520266406
Exchange-Corr. energy = -72.239907021145
Nuclear repulsion energy = 581.341962023478
Numeric. integr. density = 79.999989403281
Total iterative time = 29.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019284D+01
MO Center= -3.1D-01, 1.3D+00, 7.5D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.453272 3 C s 60 0.362982 3 C s
88 -0.335066 4 C s 89 -0.268370 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097905D+00
MO Center= 1.2D+00, -6.6D-01, -1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.469331 7 O s 184 0.321729 7 O s
238 0.177308 9 O s 176 -0.159282 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070979D+00
MO Center= 3.5D-01, -1.9D+00, -5.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.471856 9 O s 242 0.327127 9 O s
180 -0.195303 7 O s 184 -0.159771 7 O s
234 -0.159341 9 O s 213 0.156432 8 C s
Vector 14 Occ=2.000000D+00 E=-1.047926D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483036 1 O s 10 0.314922 1 O s
35 0.215272 2 C s 2 -0.164848 1 O s
Vector 15 Occ=2.000000D+00 E=-8.777053D-01
MO Center= 8.8D-02, 4.4D-01, 6.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.222015 3 C s 296 0.216535 11 C s
93 0.210428 4 C s 122 0.198765 5 C s
151 0.173325 6 C s 209 0.171954 8 C s
Vector 16 Occ=2.000000D+00 E=-7.802605D-01
MO Center= 1.7D-01, -3.6D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.258210 8 C s 93 -0.234687 4 C s
122 -0.205279 5 C s 267 -0.193754 10 C s
296 0.181119 11 C s
Vector 17 Occ=2.000000D+00 E=-7.780727D-01
MO Center= 4.5D-02, 5.2D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.271959 3 C s 151 -0.250905 6 C s
122 -0.207100 5 C s 296 0.170909 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112618D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.331659 10 C s 93 -0.171202 4 C s
151 0.156156 6 C s
Vector 19 Occ=2.000000D+00 E=-6.669967D-01
MO Center= 8.2D-02, -8.5D-02, -5.9D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.216625 11 C s 35 0.200768 2 C s
151 0.175046 6 C s
Vector 20 Occ=2.000000D+00 E=-6.446701D-01
MO Center= 8.2D-02, 7.4D-01, 7.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229456 4 C s 35 -0.188858 2 C s
122 -0.187996 5 C s
Vector 21 Occ=2.000000D+00 E=-5.804004D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.224216 2 C s 209 0.172026 8 C s
Vector 22 Occ=2.000000D+00 E=-5.746709D-01
MO Center= 6.8D-01, -4.4D-02, -8.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194471 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342815D-01
MO Center= -9.4D-02, 8.3D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.122745 9 O py 38 0.120447 2 C pz
321 0.111131 12 H s
Vector 24 Occ=2.000000D+00 E=-5.085758D-01
MO Center= -1.8D-02, -5.1D-01, 1.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.161768 9 O py
Vector 25 Occ=2.000000D+00 E=-4.909870D-01
MO Center= -9.1D-02, 6.1D-01, 2.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.197581 3 C s 130 -0.163526 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815701D-01
MO Center= 3.5D-01, -2.1D+00, -9.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.180890 9 O px 268 0.181189 10 C px
243 0.156317 9 O px
Vector 27 Occ=2.000000D+00 E=-4.592033D-01
MO Center= -4.9D-02, 7.3D-01, 3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139258 6 C s 299 0.135942 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.498718D-01
MO Center= -1.1D-01, 4.1D-01, 3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.125918 7 O py 298 0.118660 11 C py
8 0.117971 1 O py 391 -0.116591 19 H s
10 0.114617 1 O s
Vector 29 Occ=2.000000D+00 E=-4.448180D-01
MO Center= 2.9D-02, -7.2D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 -0.141067 10 C py 8 0.130927 1 O py
Vector 30 Occ=2.000000D+00 E=-4.345682D-01
MO Center= 5.1D-01, -4.0D-01, -8.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.196036 7 O px 185 0.171288 7 O px
Vector 31 Occ=2.000000D+00 E=-4.214826D-01
MO Center= -7.7D-02, 1.0D-01, 2.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.189645 1 O py 72 -0.186499 3 C s
182 -0.166560 7 O py
Vector 32 Occ=2.000000D+00 E=-4.070047D-01
MO Center= -7.2D-01, 1.5D+00, 1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.220378 1 O px 36 0.189292 2 C px
11 0.182891 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957823D-01
MO Center= 3.1D-01, 2.4D-01, -3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.191234 7 O py 186 0.157490 7 O py
96 -0.150545 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.851963D-01
MO Center= 8.7D-03, 2.3D-01, 1.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184364 4 C py 66 -0.154973 3 C py
Vector 35 Occ=2.000000D+00 E=-3.709317D-01
MO Center= 1.4D-01, -7.0D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.148787 7 O px 185 0.137971 7 O px
Vector 36 Occ=2.000000D+00 E=-3.436255D-01
MO Center= 1.2D-01, -6.7D-01, -2.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.190437 9 O pz 245 0.176695 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.272587D-01
MO Center= 2.0D-01, -1.0D+00, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252839 9 O px 243 0.238332 9 O px
235 0.174142 9 O px
Vector 38 Occ=2.000000D+00 E=-2.655574D-01
MO Center= 7.7D-02, 4.9D-01, 9.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188123 5 C px 297 -0.178266 11 C px
127 0.166540 5 C px 301 -0.157215 11 C px
Vector 39 Occ=2.000000D+00 E=-2.618807D-01
MO Center= -1.2D+00, 2.1D+00, 2.3D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325250 1 O pz 13 0.302768 1 O pz
5 0.225169 1 O pz 43 0.203555 2 C s
7 -0.177145 1 O px 11 -0.165098 1 O px
322 -0.164864 12 H s
Vector 40 Occ=2.000000D+00 E=-2.353142D-01
MO Center= 2.4D-01, -2.9D-01, -2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207223 9 O px 243 0.203419 9 O px
210 -0.161854 8 C px 214 -0.156521 8 C px
Vector 41 Occ=0.000000D+00 E=-6.681036D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274626 2 C px 156 0.211636 6 C px
11 -0.201821 1 O px 36 0.202559 2 C px
102 -0.202376 4 C px 7 -0.186192 1 O px
73 0.176739 3 C px 42 0.167344 2 C pz
152 0.157049 6 C px 98 -0.150884 4 C px
Vector 42 Occ=0.000000D+00 E=-2.967398D-02
MO Center= 1.6D-01, 4.5D-01, -4.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.526272 8 C py 305 -0.476543 11 C px
131 -0.465733 5 C px 220 0.446621 8 C pz
275 0.439549 10 C s 218 0.338542 8 C px
307 -0.329759 11 C pz 102 0.303279 4 C px
127 -0.282567 5 C px 246 0.269324 9 O s
Vector 43 Occ=0.000000D+00 E=-2.481472D-02
MO Center= 1.9D+00, 4.1D-01, -3.0D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -1.711003 14 H s 275 1.571159 10 C s
353 -1.091162 15 H s 43 1.084680 2 C s
133 -1.079264 5 C pz 75 -0.896047 3 C pz
131 0.765820 5 C px 219 0.713579 8 C py
383 -0.569373 18 H s 132 0.565510 5 C py
Vector 44 Occ=0.000000D+00 E=-3.151615D-03
MO Center= -1.5D-01, -2.5D+00, -1.3D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.248416 10 C s 43 1.822006 2 C s
393 -1.590282 19 H s 383 -1.480396 18 H s
130 -1.418658 5 C s 363 -1.392527 16 H s
343 1.143666 14 H s 75 -1.059686 3 C pz
306 -1.043328 11 C py 307 1.031989 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.590290D-03
MO Center= -3.5D-01, 5.7D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.463251 3 C s 43 2.378607 2 C s
343 -2.388716 14 H s 133 -2.053580 5 C pz
393 -1.986449 19 H s 323 -1.960993 12 H s
75 -1.698722 3 C pz 130 -1.435788 5 C s
131 1.366445 5 C px 306 -1.358956 11 C py
Vector 46 Occ=0.000000D+00 E= 1.491814D-02
MO Center= 1.1D-03, 2.8D-01, -4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.363111 5 C s 333 -2.212455 13 H s
275 2.200799 10 C s 393 2.114660 19 H s
43 -1.773721 2 C s 72 -1.763812 3 C s
343 -1.651883 14 H s 306 1.588696 11 C py
103 1.487943 4 C py 383 -1.250978 18 H s
Vector 47 Occ=0.000000D+00 E= 2.324622D-02
MO Center= -1.3D-01, -1.4D+00, -8.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 2.405165 18 H s 130 2.237320 5 C s
72 -2.179732 3 C s 363 -2.140061 16 H s
275 1.647265 10 C s 373 -1.546099 17 H s
219 1.194734 8 C py 75 1.134227 3 C pz
102 -0.914389 4 C px 104 0.816532 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.711173D-02
MO Center= -2.9D-01, -1.5D+00, 6.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.496473 3 C s 130 -5.468001 5 C s
323 2.785657 12 H s 43 -2.463173 2 C s
104 -2.470124 4 C pz 101 -2.143289 4 C s
162 1.866949 6 C pz 393 -1.616418 19 H s
74 1.450766 3 C py 102 1.430055 4 C px
Vector 49 Occ=0.000000D+00 E= 2.923594D-02
MO Center= 1.6D-01, -1.0D+00, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.153458 2 C s 363 2.995815 16 H s
130 -2.786127 5 C s 333 -2.673148 13 H s
103 2.621822 4 C py 275 2.612404 10 C s
159 -2.448211 6 C s 277 1.934594 10 C py
393 1.913170 19 H s 373 -1.844317 17 H s
Vector 50 Occ=0.000000D+00 E= 3.793665D-02
MO Center= -6.1D-02, -6.3D-01, -7.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.142198 2 C s 159 -2.381555 6 C s
383 2.305808 18 H s 75 -2.020691 3 C pz
373 -1.987638 17 H s 333 -1.723711 13 H s
72 -1.653998 3 C s 101 1.481413 4 C s
103 1.185967 4 C py 132 -1.182093 5 C py
Vector 51 Occ=0.000000D+00 E= 4.837440D-02
MO Center= -9.5D-02, -1.5D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.005803 3 C s 343 -3.710310 14 H s
393 -3.424961 19 H s 130 -3.210622 5 C s
363 3.158950 16 H s 333 2.830663 13 H s
373 -2.703700 17 H s 133 -2.451537 5 C pz
103 -2.145003 4 C py 307 2.108993 11 C pz
Vector 52 Occ=0.000000D+00 E= 5.677957D-02
MO Center= 1.3D-01, 4.7D-01, 2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.048501 14 H s 333 -4.205572 13 H s
132 -3.736223 5 C py 219 -3.007614 8 C py
101 2.798090 4 C s 393 -2.792881 19 H s
103 2.706831 4 C py 323 2.677798 12 H s
74 -2.310538 3 C py 353 -2.184447 15 H s
Vector 53 Occ=0.000000D+00 E= 6.019158D-02
MO Center= -7.3D-03, 3.6D-01, 9.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.847740 3 C s 130 -4.690090 5 C s
343 3.197848 14 H s 393 -3.036868 19 H s
104 -2.435828 4 C pz 333 -2.404389 13 H s
323 2.268269 12 H s 73 2.210238 3 C px
373 2.082920 17 H s 103 1.982288 4 C py
Vector 54 Occ=0.000000D+00 E= 6.666472D-02
MO Center= 5.3D-01, -1.1D-01, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.133751 3 C s 43 -8.820205 2 C s
159 6.068323 6 C s 130 -5.966451 5 C s
101 -5.815837 4 C s 74 3.661553 3 C py
161 2.557887 6 C py 73 -2.230686 3 C px
275 2.154074 10 C s 46 1.951447 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.135419D-02
MO Center= -8.3D-01, 6.4D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.422338 3 C s 130 -8.783341 5 C s
101 -3.292363 4 C s 75 -3.047266 3 C pz
104 -3.014217 4 C pz 43 -2.751454 2 C s
307 2.448048 11 C pz 102 2.382882 4 C px
393 -2.268761 19 H s 74 2.217417 3 C py
Vector 56 Occ=0.000000D+00 E= 8.435212D-02
MO Center= 1.9D+00, 7.3D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.516299 2 C s 75 -10.664682 3 C pz
159 -8.985735 6 C s 133 -8.345711 5 C pz
73 6.811226 3 C px 101 5.739019 4 C s
343 -5.633711 14 H s 131 5.474010 5 C px
130 -5.210197 5 C s 104 -4.286795 4 C pz
Vector 57 Occ=0.000000D+00 E= 8.669735D-02
MO Center= -5.8D-02, 9.8D-01, 4.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.067199 2 C s 159 -9.002599 6 C s
101 6.518504 4 C s 75 -5.657125 3 C pz
72 -4.747714 3 C s 74 -4.146827 3 C py
333 -3.943567 13 H s 132 -3.865838 5 C py
133 -3.518387 5 C pz 103 3.090206 4 C py
Vector 58 Occ=0.000000D+00 E= 9.576387D-02
MO Center= -2.3D-01, -8.2D-01, 2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.093799 2 C s 219 6.772816 8 C py
306 -4.258721 11 C py 275 4.148164 10 C s
75 -3.746029 3 C pz 373 3.557449 17 H s
133 -3.476471 5 C pz 383 -3.150572 18 H s
393 -3.100119 19 H s 159 -2.958689 6 C s
Vector 59 Occ=0.000000D+00 E= 1.009366D-01
MO Center= 3.8D-01, -4.3D-01, -4.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.769407 2 C s 219 5.074184 8 C py
275 3.226141 10 C s 131 2.800933 5 C px
160 -2.790645 6 C px 306 -2.802164 11 C py
159 -2.761565 6 C s 343 -2.610801 14 H s
130 -2.259432 5 C s 133 -2.221594 5 C pz
Vector 60 Occ=0.000000D+00 E= 1.055090D-01
MO Center= -1.6D-01, -6.4D-01, -4.5D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.715145 2 C s 75 -9.661827 3 C pz
159 -9.496196 6 C s 133 -7.510358 5 C pz
275 -7.390045 10 C s 393 -6.584206 19 H s
130 -6.343550 5 C s 73 5.778358 3 C px
101 5.192736 4 C s 162 5.171009 6 C pz
Vector 61 Occ=0.000000D+00 E= 1.123634D-01
MO Center= 6.0D-01, 9.4D-01, -8.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.611826 2 C s 72 -12.589605 3 C s
159 -11.980947 6 C s 132 -6.055916 5 C py
343 5.746862 14 H s 101 5.067754 4 C s
75 -4.577640 3 C pz 46 -4.447907 2 C pz
74 -4.023081 3 C py 161 -3.921732 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142761D-01
MO Center= -9.4D-01, -1.6D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.909945 3 C s 275 8.952371 10 C s
307 6.269274 11 C pz 393 -6.065205 19 H s
130 -5.659878 5 C s 306 -4.594697 11 C py
305 -4.383281 11 C px 323 -3.875493 12 H s
74 3.430332 3 C py 75 -3.000160 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.190367D-01
MO Center= 4.2D-01, 6.0D-01, -7.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.440856 3 C s 130 -10.476014 5 C s
159 7.953627 6 C s 43 -7.272900 2 C s
275 6.368003 10 C s 101 -5.875705 4 C s
74 5.686704 3 C py 104 -3.848114 4 C pz
343 -3.493188 14 H s 103 3.462109 4 C py
Vector 64 Occ=0.000000D+00 E= 1.260942D-01
MO Center= 5.8D-02, -1.9D+00, -5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.415443 3 C s 130 -15.316071 5 C s
43 -12.790163 2 C s 275 -12.635284 10 C s
159 10.963843 6 C s 219 -7.758137 8 C py
101 -6.674105 4 C s 74 5.921754 3 C py
162 5.541544 6 C pz 307 5.275156 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.282525D-01
MO Center= -3.7D-01, -7.1D-01, -2.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.936655 2 C s 159 -10.308676 6 C s
72 -8.966584 3 C s 101 5.598216 4 C s
219 5.115246 8 C py 75 -4.464222 3 C pz
306 -4.290017 11 C py 161 -4.172450 6 C py
73 4.126045 3 C px 275 -4.067969 10 C s
Vector 66 Occ=0.000000D+00 E= 1.315096D-01
MO Center= -2.1D-01, 3.8D-01, 3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -6.468576 5 C s 43 5.935026 2 C s
72 5.832136 3 C s 104 -3.980019 4 C pz
323 -3.936774 12 H s 219 3.623145 8 C py
363 3.296744 16 H s 74 3.155166 3 C py
277 2.852767 10 C py 131 2.764329 5 C px
Vector 67 Occ=0.000000D+00 E= 1.396703D-01
MO Center= -8.4D-02, -1.1D+00, -6.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.921181 16 H s 277 4.452818 10 C py
373 -3.248675 17 H s 275 2.634884 10 C s
74 -2.610756 3 C py 383 -2.403049 18 H s
306 2.334163 11 C py 162 2.292966 6 C pz
305 -2.117812 11 C px 133 -1.918320 5 C pz
Vector 68 Occ=0.000000D+00 E= 1.405056D-01
MO Center= -5.5D-01, -3.8D-01, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.424173 3 C s 43 -13.518128 2 C s
159 11.647869 6 C s 101 -7.415646 4 C s
74 6.629398 3 C py 130 -6.474912 5 C s
75 5.755570 3 C pz 46 5.380546 2 C pz
220 4.605577 8 C pz 161 4.425228 6 C py
Vector 69 Occ=0.000000D+00 E= 1.451384D-01
MO Center= -4.4D-01, 4.1D-01, 4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.163504 2 C s 159 -10.847176 6 C s
132 -8.031270 5 C py 73 7.725998 3 C px
75 -6.949900 3 C pz 46 -6.668799 2 C pz
104 -6.641480 4 C pz 101 6.441067 4 C s
333 -6.018617 13 H s 130 -5.765642 5 C s
Vector 70 Occ=0.000000D+00 E= 1.491593D-01
MO Center= -1.3D-01, -2.5D-02, -4.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.327341 3 C s 130 -8.979578 5 C s
104 -6.853952 4 C pz 275 -5.848070 10 C s
102 5.769422 4 C px 323 4.376650 12 H s
161 -4.161736 6 C py 277 -3.823084 10 C py
160 3.452332 6 C px 383 3.331445 18 H s
Vector 71 Occ=0.000000D+00 E= 1.507024D-01
MO Center= 2.9D-01, 1.6D+00, 2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.900823 2 C s 159 -10.520193 6 C s
103 9.988450 4 C py 333 -9.364968 13 H s
132 -8.957474 5 C py 101 8.716646 4 C s
75 -7.573316 3 C pz 343 5.931691 14 H s
72 -4.701905 3 C s 102 4.373474 4 C px
Vector 72 Occ=0.000000D+00 E= 1.606488D-01
MO Center= 1.1D-02, 4.1D-01, -8.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.073016 14 H s 132 -6.811753 5 C py
72 -6.191079 3 C s 162 -5.869115 6 C pz
133 5.683019 5 C pz 220 4.698442 8 C pz
103 3.935376 4 C py 393 -3.403689 19 H s
333 -3.381982 13 H s 43 3.277169 2 C s
Vector 73 Occ=0.000000D+00 E= 1.635390D-01
MO Center= 5.3D-01, 5.4D-02, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.892911 3 C s 43 -18.482287 2 C s
159 15.539532 6 C s 130 -13.834065 5 C s
101 -12.539240 4 C s 75 9.254263 3 C pz
74 7.837615 3 C py 104 -5.064901 4 C pz
161 4.591530 6 C py 219 4.545429 8 C py
Vector 74 Occ=0.000000D+00 E= 1.644905D-01
MO Center= -4.3D-01, -1.4D+00, 4.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.190848 3 C s 130 -21.862220 5 C s
104 -10.405674 4 C pz 393 -9.736903 19 H s
102 7.661733 4 C px 74 7.564623 3 C py
75 -6.919782 3 C pz 307 6.749319 11 C pz
101 -6.428529 4 C s 323 6.162852 12 H s
Vector 75 Occ=0.000000D+00 E= 1.710999D-01
MO Center= 3.3D-01, -4.8D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.097782 3 C s 43 -5.640837 2 C s
103 5.487476 4 C py 130 -4.921073 5 C s
333 -4.624453 13 H s 306 4.072541 11 C py
343 4.013320 14 H s 307 3.137227 11 C pz
132 -3.103187 5 C py 45 3.064624 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810745D-01
MO Center= -3.3D-01, 6.0D-01, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.998716 2 C s 130 -7.127880 5 C s
333 5.848816 13 H s 72 5.490830 3 C s
133 -5.157592 5 C pz 103 -5.114886 4 C py
102 5.021221 4 C px 75 -4.801553 3 C pz
74 4.435404 3 C py 305 4.153504 11 C px
Vector 77 Occ=0.000000D+00 E= 1.823227D-01
MO Center= 4.3D-01, -1.1D+00, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.820379 5 C s 43 -18.536085 2 C s
104 15.139332 4 C pz 72 -15.057654 3 C s
75 12.269138 3 C pz 159 9.644696 6 C s
132 8.168540 5 C py 102 -8.111839 4 C px
73 -7.665787 3 C px 131 -6.450334 5 C px
Vector 78 Occ=0.000000D+00 E= 1.930126D-01
MO Center= 1.9D-01, 2.3D-01, -3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.206314 2 C s 72 -16.879643 3 C s
159 -14.618795 6 C s 101 8.775097 4 C s
46 -5.992933 2 C pz 74 -5.010978 3 C py
73 4.984870 3 C px 130 4.727460 5 C s
131 4.750856 5 C px 104 -4.382988 4 C pz
Vector 79 Occ=0.000000D+00 E= 1.979080D-01
MO Center= -1.2D-01, -2.5D-02, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.207124 2 C s 159 -10.954597 6 C s
73 10.159806 3 C px 75 -9.880399 3 C pz
130 -8.535122 5 C s 161 -8.096180 6 C py
131 7.583372 5 C px 306 -7.024598 11 C py
133 -6.201459 5 C pz 219 5.511112 8 C py
Vector 80 Occ=0.000000D+00 E= 2.026751D-01
MO Center= 2.6D-01, 1.0D-01, -2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.646009 3 C s 130 -38.804735 5 C s
104 -17.236958 4 C pz 101 -13.856724 4 C s
74 11.704075 3 C py 102 10.135895 4 C px
159 9.658381 6 C s 43 -7.996408 2 C s
161 6.769972 6 C py 75 -5.974688 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.074674D-01
MO Center= 5.5D-01, -9.7D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.099429 3 C s 130 -30.825126 5 C s
133 -14.312777 5 C pz 219 13.441048 8 C py
75 -12.863995 3 C pz 74 12.264031 3 C py
162 10.262082 6 C pz 104 -10.150942 4 C pz
102 9.249238 4 C px 275 8.977660 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242638D-01
MO Center= -3.1D-01, -3.9D-01, -1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.241425 2 C s 159 -16.715700 6 C s
132 -10.563133 5 C py 72 -10.361848 3 C s
104 -9.254555 4 C pz 219 -8.961380 8 C py
46 -7.908452 2 C pz 102 6.326577 4 C px
101 5.999221 4 C s 162 5.990349 6 C pz
Vector 83 Occ=0.000000D+00 E= 2.336085D-01
MO Center= 4.9D-01, -4.2D-01, 1.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.441167 3 C s 219 -12.499176 8 C py
275 -11.866054 10 C s 130 -9.009754 5 C s
73 7.537146 3 C px 220 -5.720895 8 C pz
75 -5.446802 3 C pz 104 -5.072073 4 C pz
217 4.477221 8 C s 213 4.425712 8 C s
Vector 84 Occ=0.000000D+00 E= 2.413756D-01
MO Center= 5.2D-02, 1.1D+00, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -54.442815 5 C s 72 51.111235 3 C s
104 -27.362998 4 C pz 75 -23.888264 3 C pz
102 18.996214 4 C px 43 17.026487 2 C s
133 -15.775324 5 C pz 132 -13.863767 5 C py
73 12.700013 3 C px 103 11.387125 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460067D-01
MO Center= 7.7D-02, -1.1D-01, -2.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.777455 3 C s 43 -14.645513 2 C s
159 14.561083 6 C s 101 -14.392278 4 C s
130 -13.015543 5 C s 275 10.401252 10 C s
74 10.083664 3 C py 75 8.589911 3 C pz
219 7.877620 8 C py 73 -6.901815 3 C px
Vector 86 Occ=0.000000D+00 E= 2.512378D-01
MO Center= 4.6D-01, -4.4D-02, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.540603 5 C s 72 -20.193092 3 C s
75 12.693705 3 C pz 43 -12.536951 2 C s
104 12.507934 4 C pz 132 11.353572 5 C py
73 -11.232028 3 C px 219 9.502072 8 C py
159 8.561966 6 C s 133 6.998358 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.579716D-01
MO Center= 1.9D-01, 2.2D-01, 6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -17.853001 5 C s 72 16.434395 3 C s
104 -11.834607 4 C pz 219 11.150653 8 C py
306 -8.725534 11 C py 74 6.864293 3 C py
101 -6.186106 4 C s 393 -5.653356 19 H s
73 4.862081 3 C px 102 4.849544 4 C px
Vector 88 Occ=0.000000D+00 E= 2.616356D-01
MO Center= 1.7D-01, 6.9D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.040166 2 C s 72 -44.512240 3 C s
159 -40.076410 6 C s 101 24.998664 4 C s
75 -19.897397 3 C pz 74 -16.670999 3 C py
161 -14.665594 6 C py 130 12.117799 5 C s
73 11.932195 3 C px 162 -10.577055 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.672938D-01
MO Center= -3.6D-01, 1.1D-01, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.481541 2 C s 159 -38.319357 6 C s
72 -25.254075 3 C s 75 -25.045309 3 C pz
101 21.940898 4 C s 132 -17.847622 5 C py
73 14.573888 3 C px 275 10.457503 10 C s
74 -9.466077 3 C py 104 -9.369127 4 C pz
Vector 90 Occ=0.000000D+00 E= 2.720180D-01
MO Center= -2.7D-01, 5.1D-01, 6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.021454 3 C s 130 -15.071409 5 C s
43 -13.505986 2 C s 159 9.375697 6 C s
101 -8.648230 4 C s 275 7.925478 10 C s
307 7.456218 11 C pz 162 7.310619 6 C pz
133 -6.531462 5 C pz 74 6.321279 3 C py
Vector 91 Occ=0.000000D+00 E= 2.770105D-01
MO Center= 7.6D-01, 4.3D-02, -9.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.060208 2 C s 159 -29.225261 6 C s
75 -22.924244 3 C pz 133 -16.217367 5 C pz
73 13.940907 3 C px 130 -13.378907 5 C s
101 13.184491 4 C s 104 -11.098563 4 C pz
131 10.114576 5 C px 161 -8.364326 6 C py
Vector 92 Occ=0.000000D+00 E= 2.876560D-01
MO Center= 4.9D-02, -2.8D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.961447 3 C s 130 -24.826759 5 C s
275 -18.381260 10 C s 104 -13.973245 4 C pz
219 -10.575432 8 C py 102 8.919190 4 C px
75 -8.512295 3 C pz 132 -8.096083 5 C py
133 -7.282858 5 C pz 307 6.639123 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901748D-01
MO Center= -1.8D-01, 4.1D-01, 7.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.573354 2 C s 130 -18.481075 5 C s
75 -14.380977 3 C pz 72 13.079371 3 C s
275 -12.962618 10 C s 132 -11.519159 5 C py
104 -11.036521 4 C pz 159 -9.747582 6 C s
73 8.750949 3 C px 220 -7.473183 8 C pz
Vector 94 Occ=0.000000D+00 E= 2.934473D-01
MO Center= -5.8D-02, 7.5D-01, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 9.492833 11 C pz 220 -9.153117 8 C pz
219 -9.080305 8 C py 72 8.654513 3 C s
75 -7.900337 3 C pz 133 -6.164610 5 C pz
130 -6.101551 5 C s 103 -5.664812 4 C py
162 5.507828 6 C pz 333 4.638356 13 H s
Vector 95 Occ=0.000000D+00 E= 3.040931D-01
MO Center= -5.1D-02, 5.9D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 43.265879 5 C s 43 -28.279724 2 C s
72 -28.252477 3 C s 104 26.210687 4 C pz
75 23.217352 3 C pz 132 21.405538 5 C py
102 -16.907610 4 C px 159 16.421232 6 C s
73 -13.652995 3 C px 46 9.426838 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.144552D-01
MO Center= -2.5D-01, -1.3D+00, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.593751 3 C s 43 -12.286444 2 C s
130 -10.053648 5 C s 159 9.940163 6 C s
101 -7.748582 4 C s 74 6.739303 3 C py
275 5.860542 10 C s 161 4.493924 6 C py
160 -3.772930 6 C px 188 -3.617125 7 O s
Vector 97 Occ=0.000000D+00 E= 3.221918D-01
MO Center= -8.5D-02, -3.6D-01, 4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.798583 3 C s 130 -34.451905 5 C s
43 -22.517029 2 C s 159 20.792117 6 C s
101 -17.953201 4 C s 104 -15.382463 4 C pz
74 14.727814 3 C py 161 10.111793 6 C py
102 9.839568 4 C px 219 -6.347705 8 C py
Vector 98 Occ=0.000000D+00 E= 3.297880D-01
MO Center= -2.4D-01, 6.3D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -32.311633 5 C s 72 31.549893 3 C s
43 18.273208 2 C s 104 -15.505613 4 C pz
75 -13.694198 3 C pz 133 -13.502018 5 C pz
74 12.593006 3 C py 102 9.914030 4 C px
73 8.255293 3 C px 131 8.199403 5 C px
Vector 99 Occ=0.000000D+00 E= 3.392163D-01
MO Center= 3.9D-01, 3.8D-02, 7.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.872935 5 C s 246 -6.243223 9 O s
72 -5.573003 3 C s 343 -5.566316 14 H s
161 -5.520123 6 C py 132 5.321470 5 C py
126 5.147963 5 C s 101 4.733485 4 C s
133 -4.734043 5 C pz 219 4.728792 8 C py
Vector 100 Occ=0.000000D+00 E= 3.477266D-01
MO Center= 4.4D-01, -3.8D-01, -8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.095871 2 C s 159 -16.647284 6 C s
72 -16.266345 3 C s 74 -13.847083 3 C py
219 -11.692357 8 C py 132 -10.548687 5 C py
101 10.249108 4 C s 306 9.649403 11 C py
75 -6.208787 3 C pz 103 6.150134 4 C py
Vector 101 Occ=0.000000D+00 E= 3.571735D-01
MO Center= 5.6D-01, -2.3D-01, -2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -23.938161 3 C s 43 23.151692 2 C s
159 -19.908526 6 C s 75 -11.861693 3 C pz
101 11.886009 4 C s 103 -11.014930 4 C py
161 -10.500235 6 C py 130 9.710456 5 C s
74 -8.442740 3 C py 246 -8.113330 9 O s
Vector 102 Occ=0.000000D+00 E= 3.597047D-01
MO Center= -4.3D-01, 3.4D-03, 8.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.119775 3 C s 130 -22.007800 5 C s
159 19.876182 6 C s 74 18.031966 3 C py
43 -17.271909 2 C s 101 -14.564541 4 C s
306 -10.649026 11 C py 104 -7.999592 4 C pz
275 7.440217 10 C s 393 -7.090551 19 H s
Vector 103 Occ=0.000000D+00 E= 3.633005D-01
MO Center= 4.0D-02, 1.3D-01, 2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.144286 5 C s 43 -10.805716 2 C s
104 8.679447 4 C pz 72 -7.872656 3 C s
132 7.270435 5 C py 75 5.859971 3 C pz
103 -5.815068 4 C py 102 -5.692060 4 C px
188 4.844838 7 O s 159 4.780538 6 C s
Vector 104 Occ=0.000000D+00 E= 3.668522D-01
MO Center= 3.0D-02, 1.4D-01, 1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.610284 2 C s 159 -20.658335 6 C s
75 -12.753688 3 C pz 162 -10.562888 6 C pz
104 -10.285266 4 C pz 130 -9.620539 5 C s
101 8.027399 4 C s 72 -7.970900 3 C s
73 7.952794 3 C px 161 -7.389894 6 C py
Vector 105 Occ=0.000000D+00 E= 3.812629D-01
MO Center= 7.8D-02, 1.8D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -20.852297 5 C s 72 19.238850 3 C s
43 11.641767 2 C s 104 -8.513295 4 C pz
132 -7.890803 5 C py 75 -7.617204 3 C pz
74 7.230738 3 C py 188 7.168815 7 O s
14 -5.971767 1 O s 102 5.683102 4 C px
Vector 106 Occ=0.000000D+00 E= 3.868543D-01
MO Center= -2.7D-01, 2.4D-01, 7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.297582 3 C s 130 -11.494096 5 C s
104 -6.164203 4 C pz 75 -4.829995 3 C pz
68 4.790336 3 C s 103 4.440840 4 C py
102 3.872169 4 C px 275 -3.824665 10 C s
132 -3.792752 5 C py 300 -3.390226 11 C s
Vector 107 Occ=0.000000D+00 E= 3.937118D-01
MO Center= 3.4D-01, -4.9D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.352233 3 C s 159 21.993203 6 C s
43 -21.372201 2 C s 130 -16.524893 5 C s
101 -15.512698 4 C s 74 13.579916 3 C py
219 8.912795 8 C py 275 8.943006 10 C s
75 7.272690 3 C pz 306 -6.565179 11 C py
Vector 108 Occ=0.000000D+00 E= 4.294808D-01
MO Center= -2.1D-01, -6.1D-01, -7.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.066575 5 C s 75 11.452511 3 C pz
72 -10.985039 3 C s 43 -10.397496 2 C s
159 8.042281 6 C s 104 7.641247 4 C pz
73 -7.013225 3 C px 133 6.314169 5 C pz
300 5.887246 11 C s 102 -5.047926 4 C px
Vector 109 Occ=0.000000D+00 E= 4.384463D-01
MO Center= -3.9D-02, -8.1D-01, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.422846 2 C s 72 -8.510336 3 C s
159 -6.956321 6 C s 306 -4.975516 11 C py
300 4.739232 11 C s 39 -4.579344 2 C s
219 4.132140 8 C py 161 -3.483801 6 C py
75 -3.311589 3 C pz 101 3.298262 4 C s
Vector 110 Occ=0.000000D+00 E= 4.480488D-01
MO Center= 3.1D-01, -1.7D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.215741 2 C s 159 -28.021021 6 C s
75 -20.943454 3 C pz 101 14.865932 4 C s
72 -13.295689 3 C s 73 12.369581 3 C px
74 -10.205115 3 C py 188 9.064839 7 O s
132 -8.489320 5 C py 133 -8.249023 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606999D-01
MO Center= 2.3D-02, 1.2D+00, 5.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.671249 5 C s 72 -11.575522 3 C s
75 7.205984 3 C pz 104 5.563202 4 C pz
300 4.528581 11 C s 14 -4.465888 1 O s
132 4.396366 5 C py 219 -4.364667 8 C py
73 -4.295534 3 C px 213 4.305270 8 C s
Vector 112 Occ=0.000000D+00 E= 4.676788D-01
MO Center= 9.8D-02, -2.5D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.484074 2 C s 300 6.844485 11 C s
159 -5.975564 6 C s 188 5.603246 7 O s
155 -5.390710 6 C s 213 -4.681988 8 C s
162 4.594247 6 C pz 130 -4.535892 5 C s
97 -3.875166 4 C s 75 -3.408319 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.809037D-01
MO Center= -5.3D-01, 9.6D-01, 7.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.765809 3 C s 43 -16.437100 2 C s
159 13.375356 6 C s 130 -9.765525 5 C s
39 -7.537190 2 C s 101 -7.244434 4 C s
14 5.298542 1 O s 74 5.249361 3 C py
188 -4.586329 7 O s 219 -4.591216 8 C py
Vector 114 Occ=0.000000D+00 E= 4.833547D-01
MO Center= 1.7D-01, 7.0D-01, -1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.411115 5 C s 97 5.304235 4 C s
219 4.563520 8 C py 72 -4.463760 3 C s
130 4.086916 5 C s 300 -3.802091 11 C s
75 3.758939 3 C pz 43 -3.409107 2 C s
271 3.265223 10 C s 275 3.086662 10 C s
Vector 115 Occ=0.000000D+00 E= 5.048348D-01
MO Center= -2.1D-01, 9.4D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.039504 5 C s 75 12.368430 3 C pz
97 11.868647 4 C s 72 -8.892646 3 C s
43 -8.739189 2 C s 126 -7.973701 5 C s
73 -7.889724 3 C px 132 7.036896 5 C py
159 6.997130 6 C s 300 6.942116 11 C s
center of mass
--------------
x = 0.06118188 y = 0.06916295 z = 0.09017892
moments of inertia (a.u.)
------------------
2947.840364896362 382.169973436487 678.454735539240
382.169973436487 1632.145968015807 -891.563263300188
678.454735539240 -891.563263300188 2144.111974958234
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.643822 -2.623381 -2.623381 5.890584
1 0 1 0 -0.874314 -0.679635 -0.679635 0.484956
1 0 0 1 -1.529620 -1.981498 -1.981498 2.433377
2 2 0 0 -47.764750 -136.822612 -136.822612 225.880475
2 1 1 0 5.429219 98.367069 98.367069 -191.304919
2 1 0 1 -1.838343 181.573512 181.573512 -364.985368
2 0 2 0 -51.830350 -499.777517 -499.777517 947.724685
2 0 1 1 -6.253009 -238.913951 -238.913951 471.574894
2 0 0 2 -46.057626 -355.222444 -355.222444 664.387263
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.547548 5.166767 4.736818 0.000576 -0.003162 -0.000967
2 C -2.318253 2.941156 4.270932 -0.000353 0.002661 0.001017
3 C -0.986515 1.905086 2.057314 -0.000263 0.002961 -0.000918
4 C 0.150269 3.478534 0.275385 -0.002040 -0.002008 0.001124
5 C 1.416435 2.417172 -1.745326 0.001606 -0.000590 -0.000365
6 C 1.550164 -0.198561 -2.067357 0.001060 0.002185 -0.002196
7 O 2.846928 -1.225988 -4.048526 -0.001112 0.000981 0.000931
8 C 0.354360 -1.812247 -0.315941 0.001939 -0.002042 0.002919
9 O 0.297703 -4.385943 -0.384559 -0.004444 0.000921 0.000145
10 C 0.466898 -5.745801 -2.722229 0.001833 -0.000728 -0.000748
11 C -0.863556 -0.707773 1.733810 0.000981 -0.000298 -0.000317
12 H -3.137768 1.496205 5.547178 -0.000035 -0.000201 -0.000100
13 H 0.050374 5.504709 0.506443 0.000143 0.000245 -0.000315
14 H 2.334800 3.613798 -3.129826 -0.000203 -0.000410 0.000136
15 H 3.536533 0.105595 -5.077694 0.000213 0.000004 -0.000450
16 H 0.018213 -7.688984 -2.235720 0.000598 -0.000053 0.000028
17 H 2.348966 -5.649103 -3.530618 -0.000519 -0.000170 0.000030
18 H -0.911033 -5.037221 -4.082537 -0.000337 0.000119 -0.000049
19 H -1.744972 -1.964132 3.086750 0.000357 -0.000412 0.000097
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.31 |
----------------------------------------
| WALL | 0.01 | 15.38 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -535.49117234 -2.6D-04 0.00334 0.00060 0.06121 0.23744 844.4
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.20937 -0.00334
2 Stretch 2 3 1.47289 -0.00039
3 Stretch 2 12 1.10853 0.00009
4 Stretch 3 4 1.39439 -0.00136
5 Stretch 3 11 1.39474 0.00084
6 Stretch 4 5 1.38124 0.00078
7 Stretch 4 13 1.08045 0.00020
8 Stretch 5 6 1.39643 -0.00136
9 Stretch 5 14 1.08348 -0.00042
10 Stretch 6 7 1.36588 -0.00121
11 Stretch 6 8 1.41017 0.00221
12 Stretch 7 15 0.96244 0.00034
13 Stretch 8 9 1.36275 -0.00001
14 Stretch 8 11 1.39050 -0.00084
15 Stretch 9 10 1.43392 0.00116
16 Stretch 10 16 1.08629 -0.00007
17 Stretch 10 17 1.08514 -0.00050
18 Stretch 10 18 1.09108 0.00030
19 Stretch 11 19 1.08265 0.00016
20 Bend 1 2 3 124.93413 -0.00023
21 Bend 1 2 12 120.54968 0.00022
22 Bend 2 3 4 121.46436 0.00031
23 Bend 2 3 11 119.27174 -0.00033
24 Bend 3 2 12 114.51619 0.00001
25 Bend 3 4 5 119.34057 0.00058
26 Bend 3 4 13 119.66570 -0.00009
27 Bend 3 11 8 122.27971 0.00015
28 Bend 3 11 19 120.49739 0.00013
29 Bend 4 3 11 119.26381 0.00001
30 Bend 4 5 6 121.47452 0.00006
31 Bend 4 5 14 120.22688 0.00008
32 Bend 5 4 13 120.98871 -0.00049
33 Bend 5 6 7 120.90997 -0.00007
34 Bend 5 6 8 119.82100 -0.00025
35 Bend 6 5 14 118.29856 -0.00014
36 Bend 6 7 15 109.47507 0.00034
37 Bend 6 8 9 126.69429 0.00075
38 Bend 6 8 11 117.78415 -0.00056
39 Bend 7 6 8 119.26620 0.00032
40 Bend 8 9 10 121.54442 0.00034
41 Bend 8 11 19 117.22044 -0.00028
42 Bend 9 8 11 115.50951 -0.00019
43 Bend 9 10 16 104.88874 0.00002
44 Bend 9 10 17 111.94614 0.00016
45 Bend 9 10 18 110.79185 -0.00011
46 Bend 16 10 17 109.79610 -0.00022
47 Bend 16 10 18 109.60904 0.00013
48 Bend 17 10 18 109.69893 0.00001
49 Torsion 1 2 3 4 0.07842 -0.00000
50 Torsion 1 2 3 11 -179.80570 -0.00005
51 Torsion 2 3 4 5 178.85031 -0.00014
52 Torsion 2 3 4 13 -0.34329 -0.00004
53 Torsion 2 3 11 8 179.75816 -0.00008
54 Torsion 2 3 11 19 0.34469 0.00005
55 Torsion 3 4 5 6 1.04048 0.00025
56 Torsion 3 4 5 14 -179.03221 -0.00002
57 Torsion 3 11 8 6 1.71211 0.00015
58 Torsion 3 11 8 9 -179.46588 0.00051
59 Torsion 4 3 2 12 -179.91747 -0.00001
60 Torsion 4 3 11 8 -0.12854 -0.00013
61 Torsion 4 3 11 19 -179.54200 0.00000
62 Torsion 4 5 6 7 -178.80218 -0.00039
63 Torsion 4 5 6 8 0.58197 -0.00021
64 Torsion 5 4 3 11 -1.26557 -0.00009
65 Torsion 5 6 7 15 -1.18532 0.00006
66 Torsion 5 6 8 9 179.40807 -0.00037
67 Torsion 5 6 8 11 -1.91785 0.00001
68 Torsion 6 5 4 13 -179.77689 0.00015
69 Torsion 6 8 9 10 -27.93413 0.00083
70 Torsion 6 8 11 19 -178.85622 0.00003
71 Torsion 7 6 5 14 1.26915 -0.00013
72 Torsion 7 6 8 9 -1.19763 -0.00019
73 Torsion 7 6 8 11 177.47645 0.00019
74 Torsion 8 6 5 14 -179.34670 0.00006
75 Torsion 8 6 7 15 179.42716 -0.00012
76 Torsion 8 9 10 16 -169.60707 -0.00034
77 Torsion 8 9 10 17 71.38405 -0.00017
78 Torsion 8 9 10 18 -51.41688 -0.00023
79 Torsion 9 8 11 19 -0.03421 0.00038
80 Torsion 10 9 8 11 153.36563 0.00046
81 Torsion 11 3 2 12 0.19842 -0.00006
82 Torsion 11 3 4 13 179.54084 0.00001
83 Torsion 13 4 5 14 0.15042 -0.00012
Using steepest descent step in mode 1 due to tiny eigenvalue= 5.0D-05 step= 1.0D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28243E-07
Largest S eigenvalue : 8.35980E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.28D-07 1.59D-06 3.54D-06 6.04D-06 8.36D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 752.1
Time prior to 1st pass: 752.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4910720932 -1.12D+03 2.46D-04 9.80D-04 757.1
d= 0,ls=0.0,diis 2 -535.4912390843 -1.67D-04 2.10D-05 2.12D-05 762.1
d= 0,ls=0.0,diis 3 -535.4912380714 1.01D-06 1.33D-05 4.13D-05 767.0
d= 0,ls=0.0,diis 4 -535.4912419192 -3.85D-06 3.19D-06 3.97D-06 772.0
d= 0,ls=0.0,diis 5 -535.4912422879 -3.69D-07 1.16D-06 3.48D-07 776.9
Total DFT energy = -535.491242287945
One electron energy = -1880.956159128355
Coulomb energy = 836.392436184199
Exchange-Corr. energy = -72.238578860494
Nuclear repulsion energy = 581.311059516704
Numeric. integr. density = 79.999989632315
Total iterative time = 24.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019321D+01
MO Center= -2.2D-01, 1.4D+00, 6.2D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.399574 3 C s 88 -0.397778 4 C s
60 0.319991 3 C s 89 -0.318600 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097748D+00
MO Center= 1.2D+00, -6.6D-01, -1.8D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.468062 7 O s 184 0.320722 7 O s
238 0.180196 9 O s 176 -0.158852 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071028D+00
MO Center= 3.6D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.470758 9 O s 242 0.326254 9 O s
180 -0.198287 7 O s 184 -0.161693 7 O s
234 -0.158970 9 O s 213 0.157331 8 C s
Vector 14 Occ=2.000000D+00 E=-1.046754D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483246 1 O s 10 0.315322 1 O s
35 0.215089 2 C s 2 -0.164872 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780630D-01
MO Center= 8.6D-02, 4.3D-01, 6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221771 3 C s 296 0.216785 11 C s
93 0.209703 4 C s 122 0.198510 5 C s
151 0.173614 6 C s 209 0.172638 8 C s
Vector 16 Occ=2.000000D+00 E=-7.805393D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.259408 8 C s 93 0.236091 4 C s
122 0.203504 5 C s 267 0.193077 10 C s
296 -0.178497 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783255D-01
MO Center= 4.2D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.271279 3 C s 151 -0.250375 6 C s
122 -0.209108 5 C s 296 0.174173 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112699D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.331373 10 C s 93 -0.170960 4 C s
151 0.156908 6 C s
Vector 19 Occ=2.000000D+00 E=-6.670801D-01
MO Center= 7.2D-02, -8.0D-02, 6.4D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.217688 11 C s 35 0.201506 2 C s
151 0.174590 6 C s
Vector 20 Occ=2.000000D+00 E=-6.446387D-01
MO Center= 8.2D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229432 4 C s 35 -0.188790 2 C s
122 -0.188124 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805082D-01
MO Center= -1.7D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223548 2 C s 209 0.170669 8 C s
Vector 22 Occ=2.000000D+00 E=-5.746689D-01
MO Center= 6.8D-01, -4.8D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.195040 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342681D-01
MO Center= -9.2D-02, 7.8D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.122427 9 O py 38 0.120069 2 C pz
321 0.110904 12 H s
Vector 24 Occ=2.000000D+00 E=-5.087744D-01
MO Center= -1.4D-02, -5.1D-01, 4.6D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.162352 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911095D-01
MO Center= -8.5D-02, 6.1D-01, 2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.195159 3 C s 130 -0.159870 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815484D-01
MO Center= 3.4D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181005 9 O px 268 0.181269 10 C px
243 0.156489 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594043D-01
MO Center= -3.9D-02, 7.0D-01, 2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139151 6 C s 299 0.137419 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.500859D-01
MO Center= -1.0D-01, 3.9D-01, 2.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.128154 7 O py 298 0.119899 11 C py
391 -0.116345 19 H s 8 0.115347 1 O py
Vector 29 Occ=2.000000D+00 E=-4.447524D-01
MO Center= 3.3D-02, -7.4D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.142676 10 C py 8 -0.129160 1 O py
Vector 30 Occ=2.000000D+00 E=-4.345391D-01
MO Center= 4.8D-01, -3.7D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192992 7 O px 185 0.168719 7 O px
Vector 31 Occ=2.000000D+00 E=-4.215554D-01
MO Center= -7.8D-02, 1.2D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190455 1 O py 72 -0.184021 3 C s
182 -0.165383 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065397D-01
MO Center= -7.1D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.218924 1 O px 36 0.188169 2 C px
11 0.181815 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957022D-01
MO Center= 3.2D-01, 2.5D-01, -3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.191986 7 O py 186 0.158180 7 O py
96 -0.150604 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.855710D-01
MO Center= 3.5D-03, 2.6D-01, 2.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184733 4 C py 66 -0.156071 3 C py
Vector 35 Occ=2.000000D+00 E=-3.705741D-01
MO Center= 1.4D-01, -7.1D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.149017 7 O px 185 0.138222 7 O px
Vector 36 Occ=2.000000D+00 E=-3.436569D-01
MO Center= 1.2D-01, -6.7D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.190950 9 O pz 245 0.176972 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.270614D-01
MO Center= 2.0D-01, -1.0D+00, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252460 9 O px 243 0.238186 9 O px
235 0.173876 9 O px
Vector 38 Occ=2.000000D+00 E=-2.659167D-01
MO Center= 7.7D-02, 4.8D-01, 9.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188350 5 C px 297 -0.178635 11 C px
127 0.166827 5 C px 301 -0.156995 11 C px
Vector 39 Occ=2.000000D+00 E=-2.619752D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325163 1 O pz 13 0.302828 1 O pz
5 0.225141 1 O pz 43 0.203246 2 C s
7 -0.179465 1 O px 11 -0.167260 1 O px
322 -0.164567 12 H s
Vector 40 Occ=2.000000D+00 E=-2.355872D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207435 9 O px 243 0.203652 9 O px
210 -0.161765 8 C px 214 -0.156522 8 C px
Vector 41 Occ=0.000000D+00 E=-6.725982D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274667 2 C px 156 0.210581 6 C px
11 -0.201777 1 O px 36 0.202744 2 C px
102 -0.195872 4 C px 7 -0.186317 1 O px
73 0.181731 3 C px 42 0.167361 2 C pz
152 0.156617 6 C px 98 -0.150141 4 C px
Vector 42 Occ=0.000000D+00 E=-2.989045D-02
MO Center= 1.6D-01, 4.5D-01, -4.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.527937 8 C py 305 -0.476726 11 C px
275 0.450921 10 C s 131 -0.440860 5 C px
220 0.431528 8 C pz 218 0.342898 8 C px
102 0.322457 4 C px 307 -0.323098 11 C pz
133 -0.286504 5 C pz 127 -0.281645 5 C px
Vector 43 Occ=0.000000D+00 E=-2.468602D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.720029 14 H s 275 -1.553398 10 C s
43 -1.107272 2 C s 353 1.090339 15 H s
133 1.084840 5 C pz 75 0.917352 3 C pz
131 -0.782188 5 C px 219 -0.700517 8 C py
383 0.566758 18 H s 73 -0.563097 3 C px
Vector 44 Occ=0.000000D+00 E=-3.137684D-03
MO Center= -1.7D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.223319 10 C s 43 1.836865 2 C s
393 -1.611574 19 H s 383 -1.481053 18 H s
130 -1.419103 5 C s 363 -1.388383 16 H s
343 1.132170 14 H s 75 -1.075607 3 C pz
306 -1.047473 11 C py 307 1.046498 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.526196D-03
MO Center= -3.5D-01, 5.7D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.474032 3 C s 43 2.375149 2 C s
343 -2.385061 14 H s 133 -2.059936 5 C pz
393 -1.989708 19 H s 323 -1.958530 12 H s
75 -1.702077 3 C pz 130 -1.433372 5 C s
131 1.364982 5 C px 162 1.349590 6 C pz
Vector 46 Occ=0.000000D+00 E= 1.490212D-02
MO Center= -2.6D-03, 2.9D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.318285 5 C s 275 2.218342 10 C s
333 -2.204298 13 H s 393 2.096531 19 H s
43 -1.830503 2 C s 72 -1.700976 3 C s
343 -1.660424 14 H s 306 1.566022 11 C py
103 1.477236 4 C py 383 -1.250713 18 H s
Vector 47 Occ=0.000000D+00 E= 2.315504D-02
MO Center= -1.3D-01, -1.4D+00, -8.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -2.372069 18 H s 72 2.325743 3 C s
130 -2.334645 5 C s 363 2.153580 16 H s
275 -1.715954 10 C s 373 1.540771 17 H s
219 -1.227437 8 C py 75 -1.180136 3 C pz
102 0.951288 4 C px 104 -0.870535 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.718522D-02
MO Center= -2.9D-01, -1.5D+00, 9.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.476953 3 C s 130 -5.411965 5 C s
323 2.822348 12 H s 104 -2.485392 4 C pz
43 -2.418622 2 C s 101 -2.142808 4 C s
162 1.853101 6 C pz 393 -1.700376 19 H s
74 1.451727 3 C py 102 1.424690 4 C px
Vector 49 Occ=0.000000D+00 E= 2.928956D-02
MO Center= 1.6D-01, -9.5D-01, -9.9D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.142741 2 C s 363 2.966986 16 H s
130 -2.909646 5 C s 333 -2.698265 13 H s
103 2.655121 4 C py 275 2.579337 10 C s
159 -2.434612 6 C s 277 1.912351 10 C py
393 1.886653 19 H s 373 -1.783447 17 H s
Vector 50 Occ=0.000000D+00 E= 3.772975D-02
MO Center= -6.6D-02, -6.4D-01, -7.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.211008 2 C s 159 -2.397668 6 C s
383 2.350733 18 H s 75 -2.021415 3 C pz
373 -1.962304 17 H s 333 -1.770604 13 H s
72 -1.682924 3 C s 101 1.499245 4 C s
103 1.224424 4 C py 132 -1.212366 5 C py
Vector 51 Occ=0.000000D+00 E= 4.847298D-02
MO Center= -8.2D-02, -2.2D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.959491 3 C s 343 -3.604188 14 H s
393 -3.450928 19 H s 130 -3.247933 5 C s
363 3.154314 16 H s 373 -2.747341 17 H s
333 2.730189 13 H s 133 -2.454702 5 C pz
307 2.121987 11 C pz 103 -2.062800 4 C py
Vector 52 Occ=0.000000D+00 E= 5.669187D-02
MO Center= 1.2D-01, 4.8D-01, 2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.065567 14 H s 333 -4.214169 13 H s
132 -3.702412 5 C py 219 -3.010155 8 C py
101 2.775315 4 C s 393 -2.722279 19 H s
103 2.699384 4 C py 323 2.645859 12 H s
74 -2.276346 3 C py 353 -2.168000 15 H s
Vector 53 Occ=0.000000D+00 E= 6.025868D-02
MO Center= -6.8D-04, 3.8D-01, 9.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.760588 3 C s 130 -4.532208 5 C s
343 3.263613 14 H s 393 -2.990971 19 H s
333 -2.439603 13 H s 104 -2.364809 4 C pz
323 2.252284 12 H s 73 2.144818 3 C px
373 2.066283 17 H s 103 2.019935 4 C py
Vector 54 Occ=0.000000D+00 E= 6.677496D-02
MO Center= 5.4D-01, -8.3D-02, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.924368 3 C s 43 -8.512340 2 C s
130 -5.877368 5 C s 159 5.849685 6 C s
101 -5.767649 4 C s 74 3.625036 3 C py
161 2.513899 6 C py 275 2.212779 10 C s
73 -2.167812 3 C px 46 1.896236 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.103740D-02
MO Center= -8.3D-01, 3.7D-02, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.666524 3 C s 130 -8.775148 5 C s
101 -3.487475 4 C s 43 -3.124964 2 C s
104 -2.984163 4 C pz 75 -2.894289 3 C pz
307 2.455612 11 C pz 102 2.354616 4 C px
74 2.313066 3 C py 393 -2.318049 19 H s
Vector 56 Occ=0.000000D+00 E= 8.440008D-02
MO Center= 1.9D+00, 7.4D-01, -2.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.540162 2 C s 75 -10.728280 3 C pz
159 -8.969476 6 C s 133 -8.405771 5 C pz
73 6.828507 3 C px 101 5.783791 4 C s
343 -5.650750 14 H s 131 5.464246 5 C px
130 -5.120067 5 C s 104 -4.315398 4 C pz
Vector 57 Occ=0.000000D+00 E= 8.667342D-02
MO Center= -3.5D-02, 9.7D-01, 4.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.134993 2 C s 159 -9.005853 6 C s
101 6.594005 4 C s 75 -5.736699 3 C pz
72 -4.769772 3 C s 74 -4.113265 3 C py
333 -3.929239 13 H s 132 -3.904192 5 C py
133 -3.607783 5 C pz 73 3.106311 3 C px
Vector 58 Occ=0.000000D+00 E= 9.595852D-02
MO Center= -2.4D-01, -8.6D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.005880 2 C s 219 6.667826 8 C py
306 -4.206165 11 C py 275 4.095454 10 C s
75 -3.747226 3 C pz 373 3.603340 17 H s
133 -3.449579 5 C pz 383 -3.198568 18 H s
393 -3.090620 19 H s 130 -2.898000 5 C s
Vector 59 Occ=0.000000D+00 E= 1.009944D-01
MO Center= 3.7D-01, -4.1D-01, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.066721 2 C s 219 5.152804 8 C py
275 3.183979 10 C s 159 -2.913923 6 C s
131 2.888490 5 C px 306 -2.874092 11 C py
160 -2.832835 6 C px 343 -2.772099 14 H s
133 -2.453521 5 C pz 130 -2.391373 5 C s
Vector 60 Occ=0.000000D+00 E= 1.053128D-01
MO Center= -1.5D-01, -6.2D-01, -4.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.253964 2 C s 75 -9.409751 3 C pz
159 -9.131926 6 C s 133 -7.384864 5 C pz
275 -7.128232 10 C s 393 -6.562459 19 H s
130 -6.039169 5 C s 73 5.646823 3 C px
162 5.140050 6 C pz 101 5.056956 4 C s
Vector 61 Occ=0.000000D+00 E= 1.123069D-01
MO Center= 5.9D-01, 1.0D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.993550 2 C s 72 -13.120442 3 C s
159 -12.317881 6 C s 132 -6.190805 5 C py
343 5.727168 14 H s 101 5.302435 4 C s
75 -4.666197 3 C pz 46 -4.628457 2 C pz
74 -4.181059 3 C py 161 -3.987970 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142480D-01
MO Center= -9.6D-01, -1.6D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.292969 3 C s 275 8.882689 10 C s
307 6.284129 11 C pz 393 -6.162749 19 H s
130 -5.590727 5 C s 306 -4.666384 11 C py
305 -4.408650 11 C px 323 -3.794573 12 H s
75 -3.236630 3 C pz 74 3.192789 3 C py
Vector 63 Occ=0.000000D+00 E= 1.189975D-01
MO Center= 4.1D-01, 5.9D-01, -6.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.398093 3 C s 130 -10.582035 5 C s
159 7.642045 6 C s 43 -6.714267 2 C s
275 6.386052 10 C s 101 -5.785739 4 C s
74 5.705600 3 C py 104 -3.952049 4 C pz
103 3.478020 4 C py 343 -3.456248 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260540D-01
MO Center= 2.7D-02, -1.8D+00, -5.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.660088 3 C s 130 -15.197895 5 C s
43 -13.228449 2 C s 275 -12.653846 10 C s
159 11.089169 6 C s 219 -8.140954 8 C py
101 -6.818514 4 C s 74 5.826896 3 C py
162 5.737274 6 C pz 307 5.253502 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.281420D-01
MO Center= -3.4D-01, -7.9D-01, -2.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.687422 2 C s 159 -9.981252 6 C s
72 -7.954066 3 C s 101 5.499530 4 C s
219 4.789328 8 C py 275 -4.811614 10 C s
75 -4.703945 3 C pz 73 4.248334 3 C px
306 -4.269329 11 C py 161 -4.083334 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314649D-01
MO Center= -2.0D-01, 3.9D-01, 3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.221756 5 C s 72 -5.738625 3 C s
43 -5.525379 2 C s 323 3.920866 12 H s
104 3.834038 4 C pz 219 -3.649564 8 C py
363 -3.329524 16 H s 74 -3.131270 3 C py
277 -2.924248 10 C py 131 -2.686271 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395878D-01
MO Center= -5.4D-02, -9.7D-01, 1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.538291 16 H s 277 4.235215 10 C py
373 -3.341892 17 H s 275 2.891211 10 C s
306 2.319798 11 C py 305 -2.307679 11 C px
74 -2.139686 3 C py 383 -2.128051 18 H s
162 2.066301 6 C pz 43 -2.000880 2 C s
Vector 68 Occ=0.000000D+00 E= 1.405620D-01
MO Center= -5.4D-01, -4.5D-01, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.529992 3 C s 43 -13.372458 2 C s
159 11.689566 6 C s 101 -7.355396 4 C s
74 6.796611 3 C py 130 -6.403101 5 C s
75 5.710422 3 C pz 46 5.351882 2 C pz
161 4.403908 6 C py 220 4.398097 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.452830D-01
MO Center= -4.7D-01, 3.9D-01, 5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.292625 2 C s 159 -10.806917 6 C s
132 -8.245749 5 C py 73 7.806780 3 C px
75 -7.184473 3 C pz 104 -6.969909 4 C pz
46 -6.776275 2 C pz 101 6.420687 4 C s
130 -6.172555 5 C s 333 -6.049175 13 H s
Vector 70 Occ=0.000000D+00 E= 1.491676D-01
MO Center= -1.9D-01, 1.7D-02, 4.8D-03, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.608085 3 C s 130 -8.463871 5 C s
104 -6.607134 4 C pz 275 -5.639955 10 C s
102 5.385125 4 C px 323 4.556524 12 H s
161 -4.093495 6 C py 277 -3.764428 10 C py
393 -3.420955 19 H s 162 -3.324908 6 C pz
Vector 71 Occ=0.000000D+00 E= 1.505351D-01
MO Center= 3.5D-01, 1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.969195 2 C s 159 -10.341449 6 C s
103 9.739031 4 C py 333 -9.253049 13 H s
132 -8.914935 5 C py 101 8.497435 4 C s
75 -7.819753 3 C pz 343 5.810781 14 H s
102 4.875890 4 C px 130 -4.851567 5 C s
Vector 72 Occ=0.000000D+00 E= 1.605047D-01
MO Center= 5.2D-02, 5.1D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.316103 14 H s 132 -6.852870 5 C py
72 -6.170379 3 C s 162 -6.031078 6 C pz
133 5.899661 5 C pz 220 4.739922 8 C pz
103 4.219714 4 C py 333 -3.561239 13 H s
353 -3.086302 15 H s 43 2.958009 2 C s
Vector 73 Occ=0.000000D+00 E= 1.637437D-01
MO Center= 4.1D-01, 1.1D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.954147 3 C s 43 -18.908513 2 C s
130 -18.006096 5 C s 159 15.987657 6 C s
101 -13.843695 4 C s 74 9.337659 3 C py
75 7.662029 3 C pz 104 -7.005810 4 C pz
161 5.381287 6 C py 219 4.308901 8 C py
Vector 74 Occ=0.000000D+00 E= 1.643506D-01
MO Center= -3.8D-01, -1.4D+00, 3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.008493 3 C s 130 -17.955355 5 C s
393 -9.778058 19 H s 104 -8.933400 4 C pz
75 -8.633054 3 C pz 102 7.350822 4 C px
307 6.880365 11 C pz 323 6.246666 12 H s
74 5.685511 3 C py 363 5.280006 16 H s
Vector 75 Occ=0.000000D+00 E= 1.710219D-01
MO Center= 3.4D-01, -5.3D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.355926 3 C s 43 -5.342967 2 C s
103 5.356214 4 C py 130 -5.201992 5 C s
333 -4.486447 13 H s 306 3.895764 11 C py
343 3.848230 14 H s 307 3.300567 11 C pz
132 -3.176756 5 C py 45 2.996787 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810765D-01
MO Center= -4.4D-01, 5.4D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.909092 2 C s 130 -9.767502 5 C s
72 7.027399 3 C s 75 -6.587238 3 C pz
102 6.047362 4 C px 133 -5.959838 5 C pz
333 5.660343 13 H s 104 -5.160296 4 C pz
159 -4.995913 6 C s 103 -4.763256 4 C py
Vector 77 Occ=0.000000D+00 E= 1.826525D-01
MO Center= 5.3D-01, -1.1D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.689201 5 C s 43 -17.298324 2 C s
104 14.774284 4 C pz 72 -14.243658 3 C s
75 11.522329 3 C pz 159 9.110402 6 C s
132 8.239109 5 C py 73 -7.648122 3 C px
102 -7.385816 4 C px 131 -6.472293 5 C px
Vector 78 Occ=0.000000D+00 E= 1.927860D-01
MO Center= 1.7D-01, 1.8D-01, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.519927 2 C s 72 -17.094349 3 C s
159 -14.749710 6 C s 101 8.880393 4 C s
46 -6.005869 2 C pz 73 5.288667 3 C px
131 4.953682 5 C px 74 -4.724174 3 C py
130 4.693985 5 C s 104 -4.316553 4 C pz
Vector 79 Occ=0.000000D+00 E= 1.978291D-01
MO Center= -1.1D-01, 2.7D-02, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.696839 2 C s 159 -10.750294 6 C s
75 -10.050707 3 C pz 73 9.982014 3 C px
161 -8.276118 6 C py 130 -8.154259 5 C s
131 7.343358 5 C px 306 -6.888316 11 C py
133 -6.138219 5 C pz 219 5.524439 8 C py
Vector 80 Occ=0.000000D+00 E= 2.026862D-01
MO Center= 2.7D-01, 6.3D-02, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.419613 3 C s 130 -38.480611 5 C s
104 -17.223038 4 C pz 101 -13.801958 4 C s
74 11.798028 3 C py 102 9.978385 4 C px
159 9.363475 6 C s 43 -7.529069 2 C s
161 6.350807 6 C py 75 -6.162948 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.073679D-01
MO Center= 5.5D-01, -9.5D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.954780 3 C s 130 -31.092543 5 C s
133 -14.302544 5 C pz 219 13.473340 8 C py
75 -12.665579 3 C pz 74 12.521631 3 C py
162 10.419973 6 C pz 104 -10.279591 4 C pz
101 -9.346880 4 C s 102 9.327576 4 C px
Vector 82 Occ=0.000000D+00 E= 2.238182D-01
MO Center= -2.9D-01, -3.9D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.389937 2 C s 159 -16.771680 6 C s
132 -10.621806 5 C py 72 -10.450850 3 C s
104 -9.349509 4 C pz 219 -9.015980 8 C py
46 -7.893384 2 C pz 102 6.352855 4 C px
101 6.135144 4 C s 162 6.040000 6 C pz
Vector 83 Occ=0.000000D+00 E= 2.342902D-01
MO Center= 4.4D-01, -4.1D-01, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.841178 3 C s 219 -12.166263 8 C py
275 -11.362257 10 C s 130 -9.855052 5 C s
73 7.203022 3 C px 220 -5.630387 8 C pz
104 -5.411826 4 C pz 75 -5.274952 3 C pz
213 4.486703 8 C s 217 4.402910 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411926D-01
MO Center= 5.2D-02, 1.1D+00, -1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -53.269670 5 C s 72 49.484595 3 C s
104 -27.082382 4 C pz 75 -24.167752 3 C pz
102 18.940716 4 C px 43 18.083797 2 C s
133 -15.854928 5 C pz 132 -14.143122 5 C py
73 12.778692 3 C px 103 11.414529 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460933D-01
MO Center= 8.1D-02, -1.3D-01, -2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.960662 3 C s 101 -14.257518 4 C s
130 -14.171018 5 C s 159 13.349485 6 C s
43 -12.865469 2 C s 275 11.137745 10 C s
74 9.904768 3 C py 219 8.165907 8 C py
75 7.735920 3 C pz 104 -7.042678 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.515914D-01
MO Center= 4.6D-01, -1.3D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.105184 5 C s 72 -19.471788 3 C s
75 12.300080 3 C pz 104 11.850561 4 C pz
43 -11.657485 2 C s 73 -11.164263 3 C px
132 11.116484 5 C py 219 10.384477 8 C py
159 8.242023 6 C s 306 -7.078994 11 C py
Vector 87 Occ=0.000000D+00 E= 2.575755D-01
MO Center= 2.0D-01, 1.9D-01, 2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.068038 5 C s 72 -15.510556 3 C s
104 11.509668 4 C pz 219 -10.969603 8 C py
306 8.543269 11 C py 74 -6.405239 3 C py
101 5.754399 4 C s 393 5.679847 19 H s
43 -5.113526 2 C s 73 -5.130180 3 C px
Vector 88 Occ=0.000000D+00 E= 2.616270D-01
MO Center= 1.8D-01, 7.0D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.761013 2 C s 72 -44.676694 3 C s
159 -39.234429 6 C s 101 25.063446 4 C s
75 -19.364588 3 C pz 74 -16.664143 3 C py
161 -14.655754 6 C py 130 12.821660 5 C s
73 11.539295 3 C px 162 -10.493138 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670822D-01
MO Center= -3.7D-01, 2.0D-01, 5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.001226 2 C s 159 -40.052122 6 C s
72 -27.936064 3 C s 75 -25.808143 3 C pz
101 23.353935 4 C s 132 -18.472408 5 C py
73 15.149335 3 C px 74 -10.259086 3 C py
275 9.897131 10 C s 104 -9.351875 4 C pz
Vector 90 Occ=0.000000D+00 E= 2.725370D-01
MO Center= -2.9D-01, 4.8D-01, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.447148 3 C s 130 -15.444621 5 C s
43 -9.576961 2 C s 275 7.895690 10 C s
307 7.593242 11 C pz 133 -7.287700 5 C pz
162 7.228160 6 C pz 101 -7.061069 4 C s
159 6.637156 6 C s 74 5.570436 3 C py
Vector 91 Occ=0.000000D+00 E= 2.770859D-01
MO Center= 7.7D-01, 6.5D-02, -9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.315934 2 C s 159 -29.202545 6 C s
75 -23.150197 3 C pz 133 -16.444109 5 C pz
73 14.142624 3 C px 130 -13.657343 5 C s
101 13.287909 4 C s 104 -11.531203 4 C pz
131 10.240828 5 C px 161 -8.665687 6 C py
Vector 92 Occ=0.000000D+00 E= 2.875811D-01
MO Center= -3.1D-02, -2.2D-01, -7.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.382168 3 C s 130 -24.700576 5 C s
275 -17.828699 10 C s 104 -13.969292 4 C pz
219 -10.214655 8 C py 102 8.869535 4 C px
132 -8.037202 5 C py 75 -7.744802 3 C pz
133 -6.730992 5 C pz 307 6.517063 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901178D-01
MO Center= -1.2D-01, 3.0D-01, 6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.922706 2 C s 130 -19.977860 5 C s
75 -15.084760 3 C pz 72 14.798499 3 C s
275 -13.785565 10 C s 132 -12.157088 5 C py
104 -12.083145 4 C pz 159 -9.789621 6 C s
73 9.228771 3 C px 102 7.696122 4 C px
Vector 94 Occ=0.000000D+00 E= 2.933134D-01
MO Center= -6.9D-02, 7.6D-01, 2.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 9.786930 11 C pz 219 -9.419729 8 C py
72 9.258379 3 C s 220 -9.270517 8 C pz
75 -8.351212 3 C pz 130 -6.684322 5 C s
133 -6.504770 5 C pz 103 -5.679990 4 C py
162 5.658054 6 C pz 73 4.740448 3 C px
Vector 95 Occ=0.000000D+00 E= 3.041574D-01
MO Center= -3.5D-02, 6.1D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 42.507244 5 C s 43 -28.917192 2 C s
72 -27.143111 3 C s 104 26.102552 4 C pz
75 23.284081 3 C pz 132 21.555218 5 C py
159 16.884069 6 C s 102 -16.770597 4 C px
73 -13.835905 3 C px 46 9.572267 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.141365D-01
MO Center= -2.5D-01, -1.3D+00, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.909340 3 C s 43 -12.122150 2 C s
130 -11.178928 5 C s 159 9.936083 6 C s
101 -8.043334 4 C s 74 7.042632 3 C py
275 5.762659 10 C s 161 4.711250 6 C py
160 -3.831924 6 C px 188 -3.673567 7 O s
Vector 97 Occ=0.000000D+00 E= 3.226899D-01
MO Center= -8.1D-02, -4.0D-01, 4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 51.524195 3 C s 130 -33.236051 5 C s
43 -22.513534 2 C s 159 20.486419 6 C s
101 -17.743106 4 C s 104 -14.963364 4 C pz
74 14.141300 3 C py 161 10.072012 6 C py
102 9.551805 4 C px 219 -6.452269 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291020D-01
MO Center= -2.3D-01, 6.3D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.670241 3 C s 130 -32.498526 5 C s
43 16.931364 2 C s 104 -15.662652 4 C pz
133 -13.302799 5 C pz 75 -13.194837 3 C pz
74 12.970832 3 C py 102 9.924664 4 C px
73 8.085066 3 C px 131 8.034972 5 C px
Vector 99 Occ=0.000000D+00 E= 3.390927D-01
MO Center= 3.9D-01, 2.1D-02, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.047793 5 C s 246 -6.175361 9 O s
72 -5.998452 3 C s 161 -5.520269 6 C py
343 -5.428366 14 H s 132 5.246005 5 C py
126 5.116881 5 C s 43 4.884972 2 C s
101 4.849785 4 C s 219 4.780521 8 C py
Vector 100 Occ=0.000000D+00 E= 3.479439D-01
MO Center= 4.5D-01, -3.8D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.562411 2 C s 159 -17.100538 6 C s
72 -16.648432 3 C s 74 -13.844192 3 C py
219 -11.867343 8 C py 132 -10.741445 5 C py
101 10.436531 4 C s 306 9.702243 11 C py
75 -6.471466 3 C pz 103 5.885917 4 C py
Vector 101 Occ=0.000000D+00 E= 3.577046D-01
MO Center= 5.2D-01, -1.8D-01, 4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.317381 2 C s 72 -19.725551 3 C s
159 -17.103386 6 C s 103 -11.990692 4 C py
75 -11.197064 3 C pz 101 10.079989 4 C s
161 -10.127575 6 C py 246 -8.527509 9 O s
130 7.861401 5 C s 393 -7.670429 19 H s
Vector 102 Occ=0.000000D+00 E= 3.596182D-01
MO Center= -4.4D-01, 3.4D-02, 8.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.638738 3 C s 130 -23.314045 5 C s
159 21.302941 6 C s 43 -18.789723 2 C s
74 18.645334 3 C py 101 -15.716172 4 C s
306 -10.114306 11 C py 104 -8.405640 4 C pz
275 7.784390 10 C s 393 -6.319480 19 H s
Vector 103 Occ=0.000000D+00 E= 3.633369D-01
MO Center= 7.7D-02, 7.7D-02, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.464442 2 C s 130 -11.634410 5 C s
104 -8.997200 4 C pz 132 -7.489107 5 C py
75 -7.087737 3 C pz 159 -6.848254 6 C s
102 5.870911 4 C px 72 5.831621 3 C s
103 5.111921 4 C py 188 -4.595317 7 O s
Vector 104 Occ=0.000000D+00 E= 3.665623D-01
MO Center= 3.5D-03, 1.6D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.522205 2 C s 159 -20.626801 6 C s
75 -12.718013 3 C pz 162 -10.321649 6 C pz
104 -9.973651 4 C pz 130 -8.981368 5 C s
72 -8.591627 3 C s 101 8.171387 4 C s
73 7.923795 3 C px 161 -7.600983 6 C py
Vector 105 Occ=0.000000D+00 E= 3.815396D-01
MO Center= 7.6D-02, 1.1D-01, 4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.681361 5 C s 72 20.827616 3 C s
43 10.915800 2 C s 104 -8.937653 4 C pz
132 -7.995058 5 C py 74 7.720722 3 C py
75 -7.610607 3 C pz 188 7.254980 7 O s
14 -5.936069 1 O s 102 5.935548 4 C px
Vector 106 Occ=0.000000D+00 E= 3.866514D-01
MO Center= -2.8D-01, 3.0D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.868050 3 C s 130 -10.287382 5 C s
104 -5.736850 4 C pz 68 4.784504 3 C s
75 -4.690053 3 C pz 103 4.119764 4 C py
275 -3.897483 10 C s 102 3.616198 4 C px
132 -3.549036 5 C py 300 -3.291218 11 C s
Vector 107 Occ=0.000000D+00 E= 3.938735D-01
MO Center= 3.6D-01, -5.0D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.751225 3 C s 159 22.370866 6 C s
43 -22.076881 2 C s 101 -15.802948 4 C s
130 -15.527728 5 C s 74 13.531653 3 C py
219 9.346769 8 C py 275 9.235364 10 C s
75 7.805525 3 C pz 306 -6.787260 11 C py
Vector 108 Occ=0.000000D+00 E= 4.293125D-01
MO Center= -2.1D-01, -5.9D-01, -4.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.473283 5 C s 75 11.683813 3 C pz
72 -11.457639 3 C s 43 -10.526849 2 C s
159 8.062151 6 C s 104 7.944069 4 C pz
73 -7.134363 3 C px 133 6.460417 5 C pz
300 5.989070 11 C s 102 -5.237669 4 C px
Vector 109 Occ=0.000000D+00 E= 4.386119D-01
MO Center= -4.1D-02, -8.4D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.179152 2 C s 72 -7.458159 3 C s
159 -6.615682 6 C s 306 -4.966098 11 C py
300 4.796601 11 C s 39 -4.552846 2 C s
219 4.001968 8 C py 75 -3.313783 3 C pz
161 -3.317855 6 C py 188 3.325290 7 O s
Vector 110 Occ=0.000000D+00 E= 4.482775D-01
MO Center= 3.2D-01, -1.3D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.822032 2 C s 159 -28.366386 6 C s
75 -21.256482 3 C pz 101 15.196207 4 C s
72 -13.577361 3 C s 73 12.590381 3 C px
74 -10.165031 3 C py 188 9.266094 7 O s
132 -8.786479 5 C py 133 -8.470538 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.605848D-01
MO Center= 3.2D-02, 1.2D+00, 4.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.086449 5 C s 72 -11.883909 3 C s
75 7.506661 3 C pz 104 5.794004 4 C pz
132 4.640671 5 C py 73 -4.512457 3 C px
14 -4.486119 1 O s 213 4.464715 8 C s
43 -4.226969 2 C s 219 -4.241017 8 C py
Vector 112 Occ=0.000000D+00 E= 4.672982D-01
MO Center= 9.0D-02, -2.4D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.942740 2 C s 300 6.891026 11 C s
159 -5.645942 6 C s 188 5.288036 7 O s
155 -5.220882 6 C s 162 4.465888 6 C pz
213 -4.392289 8 C s 97 -3.993751 4 C s
130 -3.455337 5 C s 45 -2.975894 2 C py
Vector 113 Occ=0.000000D+00 E= 4.804079D-01
MO Center= -5.1D-01, 9.4D-01, 7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.987361 3 C s 43 -16.056919 2 C s
159 13.071375 6 C s 130 -10.054067 5 C s
39 -7.390823 2 C s 101 -7.169568 4 C s
14 5.235908 1 O s 74 5.169176 3 C py
126 4.737313 5 C s 188 -4.665043 7 O s
Vector 114 Occ=0.000000D+00 E= 4.838559D-01
MO Center= 1.5D-01, 6.8D-01, -1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.045101 5 C s 97 4.756815 4 C s
219 4.638083 8 C py 72 -4.017466 3 C s
300 -3.967956 11 C s 130 3.792608 5 C s
43 -3.725946 2 C s 75 3.714088 3 C pz
271 3.386132 10 C s 275 3.046433 10 C s
Vector 115 Occ=0.000000D+00 E= 5.045071D-01
MO Center= -2.2D-01, 9.5D-01, 2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.239486 5 C s 75 12.350722 3 C pz
97 12.241055 4 C s 43 -8.848208 2 C s
126 -8.158031 5 C s 72 -7.911865 3 C s
73 -7.853202 3 C px 159 7.238944 6 C s
132 7.122781 5 C py 300 6.850976 11 C s
center of mass
--------------
x = 0.06040056 y = 0.06943091 z = 0.08850830
moments of inertia (a.u.)
------------------
2950.795323888507 380.889762787084 677.474308844223
380.889762787084 1631.746242817349 -893.657330433145
677.474308844223 -893.657330433145 2143.446435619168
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.642479 -2.597772 -2.597772 5.838024
1 0 1 0 -0.872957 -0.688585 -0.688585 0.504213
1 0 0 1 -1.521513 -1.919309 -1.919309 2.317104
2 2 0 0 -47.710153 -136.329946 -136.329946 224.949739
2 1 1 0 5.434513 98.049443 98.049443 -190.664374
2 1 0 1 -1.856531 181.350919 181.350919 -364.558368
2 0 2 0 -51.870327 -500.184208 -500.184208 948.498088
2 0 1 1 -6.303985 -239.492146 -239.492146 472.680307
2 0 0 2 -46.159485 -355.619249 -355.619249 665.079014
Line search:
step= 1.00 grad=-1.1D-04 hess= 3.5D-05 energy= -535.491242 mode=downhill
new step= 1.49 predicted energy= -535.491251
--------
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 -1.33723085 2.73822322 2.51157488
2 C 6.0000 -1.22390199 1.55716670 2.26064541
3 C 6.0000 -0.52164885 1.00558681 1.08831694
4 C 6.0000 0.08609516 1.84204579 0.14864256
5 C 6.0000 0.74624010 1.27977898 -0.92476462
6 C 6.0000 0.81191849 -0.10618074 -1.09749054
7 O 8.0000 1.50129716 -0.65084299 -2.14639753
8 C 6.0000 0.17840612 -0.95689686 -0.17442893
9 O 8.0000 0.15827381 -2.31982391 -0.20760407
10 C 6.0000 0.25126107 -3.04264967 -1.43993534
11 C 6.0000 -0.46743403 -0.37494965 0.91170881
12 H 1.0000 -1.66509497 0.79681323 2.93528722
13 H 1.0000 0.03971489 2.91315062 0.27863564
14 H 1.0000 1.23564773 1.91436867 -1.65527182
15 H 1.0000 1.87493377 0.05705131 -2.67891460
16 H 1.0000 0.03651002 -4.07400731 -1.17362378
17 H 1.0000 1.24203121 -2.97194590 -1.87834415
18 H 1.0000 -0.49325732 -2.69007913 -2.15452519
19 H 1.0000 -0.93925803 -1.03736955 1.62572997
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.2968940525
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.8119745742 0.5137042591 2.2595932038
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.26413E-07
Largest S eigenvalue : 8.36344E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.26D-07 1.59D-06 3.49D-06 6.03D-06 8.36D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 777.2
Time prior to 1st pass: 777.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4912096050 -1.12D+03 1.22D-04 2.37D-04 782.2
d= 0,ls=0.0,diis 2 -535.4912500930 -4.05D-05 1.08D-05 5.25D-06 787.1
d= 0,ls=0.0,diis 3 -535.4912498096 2.83D-07 6.98D-06 9.58D-06 792.1
Total DFT energy = -535.491249809554
One electron energy = -1880.927391733725
Coulomb energy = 836.377925768231
Exchange-Corr. energy = -72.238677896566
Nuclear repulsion energy = 581.296894052506
Numeric. integr. density = 79.999990063140
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019334D+01
MO Center= -1.7D-01, 1.5D+00, 5.4D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.429662 4 C s 59 -0.365335 3 C s
89 0.344139 4 C s 60 -0.292577 3 C s
Vector 12 Occ=2.000000D+00 E=-1.097713D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467392 7 O s 184 0.320185 7 O s
238 0.181660 9 O s 176 -0.158625 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071090D+00
MO Center= 3.6D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.470178 9 O s 242 0.325785 9 O s
180 -0.199807 7 O s 184 -0.162666 7 O s
234 -0.158774 9 O s 213 0.157772 8 C s
Vector 14 Occ=2.000000D+00 E=-1.046139D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483323 1 O s 10 0.315502 1 O s
35 0.215020 2 C s 2 -0.164877 1 O s
Vector 15 Occ=2.000000D+00 E=-8.782686D-01
MO Center= 8.6D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221563 3 C s 296 0.216950 11 C s
93 0.209246 4 C s 122 0.198365 5 C s
151 0.173822 6 C s 209 0.173070 8 C s
Vector 16 Occ=2.000000D+00 E=-7.807094D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.259830 8 C s 93 0.236714 4 C s
122 0.203005 5 C s 267 0.192668 10 C s
296 -0.177387 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784718D-01
MO Center= 4.0D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.271029 3 C s 151 -0.250197 6 C s
122 -0.209716 5 C s 296 0.175588 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112986D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.331232 10 C s 93 -0.170822 4 C s
151 0.157228 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671512D-01
MO Center= 6.7D-02, -7.7D-02, 1.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218167 11 C s 35 0.201768 2 C s
151 0.174296 6 C s
Vector 20 Occ=2.000000D+00 E=-6.446401D-01
MO Center= 8.1D-02, 7.4D-01, 7.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229469 4 C s 35 -0.188806 2 C s
122 -0.188057 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805709D-01
MO Center= -1.7D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223274 2 C s 209 0.170027 8 C s
Vector 22 Occ=2.000000D+00 E=-5.747003D-01
MO Center= 6.8D-01, -5.0D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.195232 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342736D-01
MO Center= -9.1D-02, 7.5D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.122267 9 O py 38 0.119841 2 C pz
321 0.110768 12 H s
Vector 24 Occ=2.000000D+00 E=-5.088912D-01
MO Center= -1.2D-02, -5.1D-01, 2.1D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.162646 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911811D-01
MO Center= -8.3D-02, 6.1D-01, 2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.193883 3 C s 130 -0.158037 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815678D-01
MO Center= 3.4D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181082 9 O px 268 0.181266 10 C px
243 0.156589 9 O px
Vector 27 Occ=2.000000D+00 E=-4.595188D-01
MO Center= -3.4D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139156 6 C s 299 0.138387 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.502042D-01
MO Center= -9.3D-02, 3.9D-01, 2.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.129740 7 O py 298 0.120465 11 C py
Vector 29 Occ=2.000000D+00 E=-4.447258D-01
MO Center= 3.6D-02, -7.5D-01, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.143498 10 C py
Vector 30 Occ=2.000000D+00 E=-4.345468D-01
MO Center= 4.6D-01, -3.5D-01, -7.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.191441 7 O px 185 0.167404 7 O px
Vector 31 Occ=2.000000D+00 E=-4.215900D-01
MO Center= -8.1D-02, 1.3D-01, 2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191154 1 O py 72 -0.182941 3 C s
182 -0.164787 7 O py
Vector 32 Occ=2.000000D+00 E=-4.062945D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.218080 1 O px 36 0.187576 2 C px
11 0.181182 1 O px
Vector 33 Occ=2.000000D+00 E=-3.956759D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.192370 7 O py 186 0.158537 7 O py
96 -0.150645 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857597D-01
MO Center= 3.6D-04, 2.7D-01, 3.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184879 4 C py 66 -0.156577 3 C py
Vector 35 Occ=2.000000D+00 E=-3.704187D-01
MO Center= 1.4D-01, -7.1D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.149046 7 O px 185 0.138266 7 O px
Vector 36 Occ=2.000000D+00 E=-3.436817D-01
MO Center= 1.2D-01, -6.8D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.191262 9 O pz 245 0.177166 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.269836D-01
MO Center= 2.0D-01, -1.0D+00, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252227 9 O px 243 0.238069 9 O px
235 0.173712 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661139D-01
MO Center= 7.8D-02, 4.8D-01, 8.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188455 5 C px 297 -0.178868 11 C px
127 0.166974 5 C px 301 -0.156927 11 C px
Vector 39 Occ=2.000000D+00 E=-2.619751D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325099 1 O pz 13 0.302844 1 O pz
5 0.225112 1 O pz 43 0.202873 2 C s
7 -0.180804 1 O px 11 -0.168508 1 O px
322 -0.164480 12 H s
Vector 40 Occ=2.000000D+00 E=-2.357496D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207530 9 O px 243 0.203764 9 O px
210 -0.161708 8 C px 214 -0.156500 8 C px
Vector 41 Occ=0.000000D+00 E=-6.748078D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274587 2 C px 156 0.210139 6 C px
36 0.202768 2 C px 11 -0.201730 1 O px
102 -0.192619 4 C px 7 -0.186362 1 O px
73 0.184168 3 C px 42 0.167303 2 C pz
152 0.156460 6 C px 158 0.150181 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.002832D-02
MO Center= 1.7D-01, 4.5D-01, -4.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.527141 8 C py 305 -0.476779 11 C px
275 0.454008 10 C s 131 -0.429135 5 C px
220 0.424086 8 C pz 218 0.344672 8 C px
102 0.331657 4 C px 307 -0.319297 11 C pz
133 -0.302980 5 C pz 127 -0.281137 5 C px
Vector 43 Occ=0.000000D+00 E=-2.462799D-02
MO Center= 1.9D+00, 4.3D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.724000 14 H s 275 -1.545670 10 C s
43 -1.116272 2 C s 133 1.087384 5 C pz
353 1.089599 15 H s 75 0.926422 3 C pz
131 -0.789243 5 C px 219 -0.695148 8 C py
73 -0.563646 3 C px 383 0.565457 18 H s
Vector 44 Occ=0.000000D+00 E=-3.138032D-03
MO Center= -1.7D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.210081 10 C s 43 1.844325 2 C s
393 -1.622719 19 H s 383 -1.481175 18 H s
130 -1.420896 5 C s 363 -1.385914 16 H s
343 1.126257 14 H s 75 -1.083901 3 C pz
306 -1.049506 11 C py 307 1.054240 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.492931D-03
MO Center= -3.4D-01, 5.7D-01, 7.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.479702 3 C s 343 -2.383374 14 H s
43 2.369824 2 C s 133 -2.062491 5 C pz
393 -1.992090 19 H s 323 -1.957061 12 H s
75 -1.701569 3 C pz 130 -1.431667 5 C s
131 1.363778 5 C px 162 1.351121 6 C pz
Vector 46 Occ=0.000000D+00 E= 1.489061D-02
MO Center= -3.3D-03, 2.9D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.296148 5 C s 275 2.225767 10 C s
333 -2.199499 13 H s 393 2.086791 19 H s
43 -1.855678 2 C s 72 -1.668429 3 C s
343 -1.665942 14 H s 306 1.553689 11 C py
103 1.471732 4 C py 383 -1.251083 18 H s
Vector 47 Occ=0.000000D+00 E= 2.309929D-02
MO Center= -1.3D-01, -1.4D+00, -7.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.393361 3 C s 130 -2.379749 5 C s
383 -2.352372 18 H s 363 2.157820 16 H s
275 -1.751501 10 C s 373 1.538297 17 H s
219 -1.242036 8 C py 75 -1.201796 3 C pz
102 0.968415 4 C px 104 -0.896823 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.721007D-02
MO Center= -2.9D-01, -1.5D+00, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.461765 3 C s 130 -5.383391 5 C s
323 2.836888 12 H s 104 -2.491245 4 C pz
43 -2.393397 2 C s 101 -2.139474 4 C s
162 1.846336 6 C pz 393 -1.734659 19 H s
74 1.450942 3 C py 102 1.421131 4 C px
Vector 49 Occ=0.000000D+00 E= 2.931199D-02
MO Center= 1.5D-01, -9.3D-01, -9.7D-02, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.138353 2 C s 130 -2.959865 5 C s
363 2.952658 16 H s 333 -2.708609 13 H s
103 2.668982 4 C py 275 2.565266 10 C s
159 -2.428766 6 C s 277 1.901675 10 C py
393 1.875948 19 H s 75 -1.788975 3 C pz
Vector 50 Occ=0.000000D+00 E= 3.761978D-02
MO Center= -6.8D-02, -6.4D-01, -7.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.241729 2 C s 159 -2.404030 6 C s
383 2.372062 18 H s 75 -2.019052 3 C pz
373 -1.950763 17 H s 333 -1.792198 13 H s
72 -1.698258 3 C s 101 1.507766 4 C s
103 1.242050 4 C py 132 -1.225046 5 C py
Vector 51 Occ=0.000000D+00 E= 4.852180D-02
MO Center= -7.7D-02, -2.5D-01, 4.9D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.939360 3 C s 343 -3.548768 14 H s
393 -3.465769 19 H s 130 -3.268494 5 C s
363 3.151443 16 H s 373 -2.766734 17 H s
333 2.679793 13 H s 133 -2.454611 5 C pz
307 2.128389 11 C pz 103 -2.021721 4 C py
Vector 52 Occ=0.000000D+00 E= 5.664253D-02
MO Center= 1.2D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.071958 14 H s 333 -4.218168 13 H s
132 -3.685115 5 C py 219 -3.009204 8 C py
101 2.766940 4 C s 103 2.695504 4 C py
393 -2.684343 19 H s 323 2.628485 12 H s
74 -2.260133 3 C py 353 -2.159333 15 H s
Vector 53 Occ=0.000000D+00 E= 6.028298D-02
MO Center= 3.0D-03, 3.8D-01, 8.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.705833 3 C s 130 -4.448596 5 C s
343 3.298976 14 H s 393 -2.965859 19 H s
333 -2.459939 13 H s 104 -2.327663 4 C pz
323 2.244187 12 H s 73 2.112198 3 C px
373 2.057828 17 H s 103 2.039793 4 C py
Vector 54 Occ=0.000000D+00 E= 6.682088D-02
MO Center= 5.5D-01, -6.7D-02, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.807412 3 C s 43 -8.344739 2 C s
130 -5.825901 5 C s 101 -5.735668 4 C s
159 5.732715 6 C s 74 3.601075 3 C py
161 2.488431 6 C py 275 2.238646 10 C s
73 -2.134090 3 C px 46 1.865671 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.088191D-02
MO Center= -8.3D-01, 2.3D-02, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.795584 3 C s 130 -8.775073 5 C s
101 -3.589663 4 C s 43 -3.320561 2 C s
104 -2.969032 4 C pz 75 -2.813798 3 C pz
307 2.458238 11 C pz 159 2.414416 6 C s
74 2.363496 3 C py 102 2.341267 4 C px
Vector 56 Occ=0.000000D+00 E= 8.442049D-02
MO Center= 1.9D+00, 7.5D-01, -2.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.544924 2 C s 75 -10.755409 3 C pz
159 -8.962329 6 C s 133 -8.435126 5 C pz
73 6.834736 3 C px 101 5.809630 4 C s
343 -5.658231 14 H s 131 5.459267 5 C px
130 -5.079263 5 C s 104 -4.330565 4 C pz
Vector 57 Occ=0.000000D+00 E= 8.666109D-02
MO Center= -2.4D-02, 9.7D-01, 4.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.162599 2 C s 159 -9.006812 6 C s
101 6.632707 4 C s 75 -5.774063 3 C pz
72 -4.779195 3 C s 74 -4.092701 3 C py
132 -3.922406 5 C py 333 -3.920083 13 H s
133 -3.652873 5 C pz 73 3.128099 3 C px
Vector 58 Occ=0.000000D+00 E= 9.604782D-02
MO Center= -2.5D-01, -8.8D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.950159 2 C s 219 6.610639 8 C py
306 -4.175108 11 C py 275 4.068728 10 C s
75 -3.740811 3 C pz 373 3.626632 17 H s
133 -3.429851 5 C pz 383 -3.224631 18 H s
393 -3.080611 19 H s 130 -2.909415 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010137D-01
MO Center= 3.6D-01, -4.0D-01, -4.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.206355 2 C s 219 5.192387 8 C py
275 3.165064 10 C s 159 -2.983809 6 C s
131 2.932230 5 C px 306 -2.909853 11 C py
160 -2.853568 6 C px 343 -2.853313 14 H s
133 -2.568800 5 C pz 130 -2.458853 5 C s
Vector 60 Occ=0.000000D+00 E= 1.052091D-01
MO Center= -1.4D-01, -6.1D-01, -4.4D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.006691 2 C s 75 -9.275811 3 C pz
159 -8.943377 6 C s 133 -7.320711 5 C pz
275 -6.996656 10 C s 393 -6.551166 19 H s
130 -5.891641 5 C s 73 5.576181 3 C px
162 5.121989 6 C pz 101 4.987540 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122688D-01
MO Center= 5.8D-01, 1.0D+00, -7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.173749 2 C s 72 -13.349811 3 C s
159 -12.475907 6 C s 132 -6.253709 5 C py
343 5.704076 14 H s 101 5.417889 4 C s
46 -4.712197 2 C pz 75 -4.715192 3 C pz
74 -4.245430 3 C py 161 -4.018804 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142261D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.977838 3 C s 275 8.831041 10 C s
307 6.291340 11 C pz 393 -6.209174 19 H s
130 -5.555101 5 C s 306 -4.695184 11 C py
305 -4.421338 11 C px 323 -3.750211 12 H s
75 -3.356718 3 C pz 74 3.071380 3 C py
Vector 63 Occ=0.000000D+00 E= 1.189686D-01
MO Center= 4.0D-01, 5.9D-01, -5.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.381635 3 C s 130 -10.627199 5 C s
159 7.497776 6 C s 43 -6.448952 2 C s
275 6.392904 10 C s 74 5.717306 3 C py
101 -5.742257 4 C s 104 -3.998633 4 C pz
103 3.484562 4 C py 343 -3.444727 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260209D-01
MO Center= 1.0D-02, -1.8D+00, -5.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.780705 3 C s 130 -15.126663 5 C s
43 -13.475294 2 C s 275 -12.637560 10 C s
159 11.167049 6 C s 219 -8.331228 8 C py
101 -6.897539 4 C s 162 5.834194 6 C pz
74 5.778274 3 C py 307 5.236571 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280842D-01
MO Center= -3.3D-01, -8.3D-01, -2.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.520560 2 C s 159 -9.797037 6 C s
72 -7.404152 3 C s 101 5.438722 4 C s
275 -5.206915 10 C s 75 -4.821963 3 C pz
219 4.602420 8 C py 73 4.306119 3 C px
306 -4.248603 11 C py 161 -4.028862 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314362D-01
MO Center= -2.0D-01, 3.9D-01, 3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.092519 5 C s 72 -5.677178 3 C s
43 -5.329254 2 C s 323 3.911118 12 H s
104 3.758903 4 C pz 219 -3.667893 8 C py
363 -3.343506 16 H s 74 -3.116031 3 C py
277 -2.958945 10 C py 131 -2.645525 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395346D-01
MO Center= -4.2D-02, -9.1D-01, 5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.345775 16 H s 277 4.117463 10 C py
373 -3.375204 17 H s 275 2.988262 10 C s
305 -2.385897 11 C px 43 -2.365624 2 C s
306 2.302584 11 C py 383 -1.999079 18 H s
162 1.955297 6 C pz 74 -1.927709 3 C py
Vector 68 Occ=0.000000D+00 E= 1.405878D-01
MO Center= -5.3D-01, -4.8D-01, 6.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.557776 3 C s 43 -13.274743 2 C s
159 11.682586 6 C s 101 -7.314727 4 C s
74 6.855417 3 C py 130 -6.359182 5 C s
75 5.667119 3 C pz 46 5.333569 2 C pz
161 4.391757 6 C py 220 4.283944 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.453480D-01
MO Center= -4.8D-01, 3.8D-01, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.318685 2 C s 159 -10.772342 6 C s
132 -8.333386 5 C py 73 7.835813 3 C px
75 -7.281153 3 C pz 104 -7.122954 4 C pz
46 -6.826373 2 C pz 101 6.401384 4 C s
130 -6.355294 5 C s 323 6.029807 12 H s
Vector 70 Occ=0.000000D+00 E= 1.491661D-01
MO Center= -2.1D-01, 4.7D-02, 2.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.723256 3 C s 130 -8.146804 5 C s
104 -6.439963 4 C pz 275 -5.512139 10 C s
102 5.151554 4 C px 323 4.643079 12 H s
161 -4.032625 6 C py 277 -3.723798 10 C py
393 -3.526800 19 H s 162 -3.395800 6 C pz
Vector 71 Occ=0.000000D+00 E= 1.504533D-01
MO Center= 3.8D-01, 1.4D+00, 9.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.971482 2 C s 159 -10.228653 6 C s
103 9.579386 4 C py 333 -9.170884 13 H s
132 -8.872789 5 C py 101 8.362641 4 C s
75 -7.934160 3 C pz 343 5.733799 14 H s
130 -5.262026 5 C s 102 5.136505 4 C px
Vector 72 Occ=0.000000D+00 E= 1.604277D-01
MO Center= 7.2D-02, 5.5D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.425552 14 H s 132 -6.882829 5 C py
72 -6.202089 3 C s 162 -6.093791 6 C pz
133 5.982018 5 C pz 220 4.733670 8 C pz
103 4.358376 4 C py 333 -3.657374 13 H s
353 -3.139483 15 H s 43 2.872188 2 C s
Vector 73 Occ=0.000000D+00 E= 1.637944D-01
MO Center= 2.5D-01, 4.9D-02, 3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.095444 3 C s 130 -20.966703 5 C s
43 -18.429654 2 C s 159 15.706222 6 C s
101 -14.380890 4 C s 74 10.266303 3 C py
104 -8.486381 4 C pz 75 5.925042 3 C pz
161 5.813676 6 C py 219 3.972147 8 C py
Vector 74 Occ=0.000000D+00 E= 1.643158D-01
MO Center= -2.6D-01, -1.4D+00, 3.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.987088 5 C s 72 12.887299 3 C s
75 -9.869150 3 C pz 393 -9.386049 19 H s
104 -7.369971 4 C pz 102 6.830154 4 C px
307 6.792240 11 C pz 323 6.054688 12 H s
133 -5.187593 5 C pz 363 5.114046 16 H s
Vector 75 Occ=0.000000D+00 E= 1.709725D-01
MO Center= 3.4D-01, -5.5D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.467585 3 C s 130 -5.339314 5 C s
103 5.291606 4 C py 43 -5.163785 2 C s
333 -4.418941 13 H s 306 3.807314 11 C py
343 3.763226 14 H s 307 3.380913 11 C pz
132 -3.218429 5 C py 45 2.961318 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810533D-01
MO Center= -4.7D-01, 5.0D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.920487 2 C s 130 -10.566746 5 C s
72 7.428543 3 C s 75 -7.182719 3 C pz
102 6.362460 4 C px 133 -6.229265 5 C pz
104 -5.838941 4 C pz 159 -5.556892 6 C s
333 5.571278 13 H s 103 -4.627976 4 C py
Vector 77 Occ=0.000000D+00 E= 1.828213D-01
MO Center= 5.5D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.256465 5 C s 43 -16.812785 2 C s
104 14.629568 4 C pz 72 -13.952186 3 C s
75 11.214440 3 C pz 159 8.886595 6 C s
132 8.269204 5 C py 73 -7.631387 3 C px
102 -7.119515 4 C px 131 -6.466418 5 C px
Vector 78 Occ=0.000000D+00 E= 1.926654D-01
MO Center= 1.7D-01, 1.6D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.635642 2 C s 72 -17.224043 3 C s
159 -14.798744 6 C s 101 8.933440 4 C s
46 -6.005089 2 C pz 73 5.420962 3 C px
131 5.040623 5 C px 130 4.706335 5 C s
74 -4.581025 3 C py 306 -4.365937 11 C py
Vector 79 Occ=0.000000D+00 E= 1.977866D-01
MO Center= -9.8D-02, 5.2D-02, 1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.427476 2 C s 159 -10.637993 6 C s
75 -10.133365 3 C pz 73 9.889190 3 C px
161 -8.342943 6 C py 130 -8.029227 5 C s
131 7.229015 5 C px 306 -6.807305 11 C py
133 -6.111735 5 C pz 219 5.524931 8 C py
Vector 80 Occ=0.000000D+00 E= 2.026832D-01
MO Center= 2.7D-01, 4.4D-02, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.280600 3 C s 130 -38.281088 5 C s
104 -17.196741 4 C pz 101 -13.765813 4 C s
74 11.830630 3 C py 102 9.894046 4 C px
159 9.234947 6 C s 43 -7.337027 2 C s
75 -6.229914 3 C pz 161 6.148492 6 C py
Vector 81 Occ=0.000000D+00 E= 2.072997D-01
MO Center= 5.5D-01, -9.4D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.411894 3 C s 130 -31.241041 5 C s
133 -14.295586 5 C pz 219 13.485163 8 C py
74 12.659800 3 C py 75 -12.556311 3 C pz
162 10.498724 6 C pz 104 -10.348370 4 C pz
101 -9.638373 4 C s 102 9.366397 4 C px
Vector 82 Occ=0.000000D+00 E= 2.235974D-01
MO Center= -2.8D-01, -3.8D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.462670 2 C s 159 -16.802479 6 C s
132 -10.655038 5 C py 72 -10.480195 3 C s
104 -9.405762 4 C pz 219 -9.044033 8 C py
46 -7.884346 2 C pz 102 6.371344 4 C px
101 6.206020 4 C s 162 6.065545 6 C pz
Vector 83 Occ=0.000000D+00 E= 2.345902D-01
MO Center= 4.1D-01, -4.0D-01, 2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.568228 3 C s 219 -11.975372 8 C py
275 -11.082200 10 C s 130 -10.311995 5 C s
73 7.037305 3 C px 104 -5.599979 4 C pz
220 -5.578872 8 C pz 75 -5.193163 3 C pz
213 4.513761 8 C s 217 4.354566 8 C s
Vector 84 Occ=0.000000D+00 E= 2.410961D-01
MO Center= 5.6D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -52.668025 5 C s 72 48.606497 3 C s
104 -26.934687 4 C pz 75 -24.329953 3 C pz
102 18.905755 4 C px 43 18.661858 2 C s
133 -15.917542 5 C pz 132 -14.291860 5 C py
73 12.832432 3 C px 103 11.425758 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461257D-01
MO Center= 8.2D-02, -1.4D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.041176 3 C s 130 -14.732733 5 C s
101 -14.186433 4 C s 159 12.746859 6 C s
43 -11.967278 2 C s 275 11.494133 10 C s
74 9.813645 3 C py 219 8.331346 8 C py
104 -7.425924 4 C pz 75 7.301706 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.517514D-01
MO Center= 4.7D-01, -3.0D-03, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.426508 5 C s 72 -19.253729 3 C s
75 12.003554 3 C pz 104 11.511634 4 C pz
73 -11.057821 3 C px 43 -10.999118 2 C s
132 10.952868 5 C py 219 10.804990 8 C py
159 7.924432 6 C s 306 -7.399206 11 C py
Vector 87 Occ=0.000000D+00 E= 2.573657D-01
MO Center= 2.1D-01, 1.8D-01, -8.2D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.674602 5 C s 72 -15.083293 3 C s
104 11.334747 4 C pz 219 -10.858782 8 C py
306 8.433889 11 C py 74 -6.186726 3 C py
393 5.682460 19 H s 101 5.547121 4 C s
43 -5.295414 2 C s 73 -5.247569 3 C px
Vector 88 Occ=0.000000D+00 E= 2.616264D-01
MO Center= 1.8D-01, 7.0D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.055482 2 C s 72 -44.638703 3 C s
159 -38.771117 6 C s 101 25.055940 4 C s
75 -19.085888 3 C pz 74 -16.620058 3 C py
161 -14.630942 6 C py 130 13.080381 5 C s
73 11.344131 3 C px 162 -10.449731 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.669820D-01
MO Center= -3.7D-01, 2.4D-01, 5.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 60.115784 2 C s 159 -40.837350 6 C s
72 -29.184213 3 C s 75 -26.152820 3 C pz
101 24.029358 4 C s 132 -18.754794 5 C py
73 15.415593 3 C px 74 -10.615789 3 C py
275 9.619003 10 C s 104 -9.342814 4 C pz
Vector 90 Occ=0.000000D+00 E= 2.727962D-01
MO Center= -3.0D-01, 4.7D-01, 6.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.755733 3 C s 130 -15.632625 5 C s
275 7.820650 10 C s 43 -7.774701 2 C s
133 -7.654155 5 C pz 307 7.639560 11 C pz
162 7.175986 6 C pz 101 -6.330807 4 C s
75 -5.920460 3 C pz 159 5.391456 6 C s
Vector 91 Occ=0.000000D+00 E= 2.770946D-01
MO Center= 7.7D-01, 7.3D-02, -9.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.427619 2 C s 159 -29.195544 6 C s
75 -23.248248 3 C pz 133 -16.546364 5 C pz
73 14.236827 3 C px 130 -13.801568 5 C s
101 13.348126 4 C s 104 -11.750739 4 C pz
131 10.297094 5 C px 161 -8.814054 6 C py
Vector 92 Occ=0.000000D+00 E= 2.875340D-01
MO Center= -6.3D-02, -2.0D-01, -4.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.632873 3 C s 130 -24.719945 5 C s
275 -17.593441 10 C s 104 -14.011554 4 C pz
219 -10.048391 8 C py 102 8.876033 4 C px
132 -8.057643 5 C py 75 -7.427341 3 C pz
133 -6.486454 5 C pz 307 6.469512 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.900940D-01
MO Center= -8.7D-02, 2.6D-01, 6.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.072871 2 C s 130 -20.643626 5 C s
72 15.551721 3 C s 75 -15.407267 3 C pz
275 -14.099673 10 C s 104 -12.565363 4 C pz
132 -12.447517 5 C py 159 -9.825510 6 C s
73 9.453671 3 C px 102 7.985176 4 C px
Vector 94 Occ=0.000000D+00 E= 2.932480D-01
MO Center= -7.6D-02, 7.7D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 9.913241 11 C pz 72 9.529208 3 C s
219 -9.565266 8 C py 220 -9.299655 8 C pz
75 -8.525261 3 C pz 130 -6.924069 5 C s
133 -6.653059 5 C pz 162 5.724446 6 C pz
103 -5.687908 4 C py 73 4.859009 3 C px
Vector 95 Occ=0.000000D+00 E= 3.041698D-01
MO Center= -2.6D-02, 6.2D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 42.110106 5 C s 43 -29.205756 2 C s
72 -26.559628 3 C s 104 26.031905 4 C pz
75 23.294371 3 C pz 132 21.611405 5 C py
159 17.113516 6 C s 102 -16.693544 4 C px
73 -13.911737 3 C px 46 9.634869 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.139682D-01
MO Center= -2.5D-01, -1.3D+00, -4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.488595 3 C s 43 -11.992085 2 C s
130 -11.692567 5 C s 159 9.894760 6 C s
101 -8.162288 4 C s 74 7.169289 3 C py
275 5.720161 10 C s 161 4.800908 6 C py
160 -3.860476 6 C px 188 -3.694148 7 O s
Vector 97 Occ=0.000000D+00 E= 3.229216D-01
MO Center= -7.9D-02, -4.2D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.743033 3 C s 130 -32.486013 5 C s
43 -22.580697 2 C s 159 20.357268 6 C s
101 -17.607093 4 C s 104 -14.677282 4 C pz
74 13.791337 3 C py 161 10.052502 6 C py
102 9.362863 4 C px 219 -6.502175 8 C py
Vector 98 Occ=0.000000D+00 E= 3.287645D-01
MO Center= -2.2D-01, 6.2D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.392564 3 C s 130 -32.685077 5 C s
43 16.157130 2 C s 104 -15.778094 4 C pz
74 13.202841 3 C py 133 -13.206517 5 C pz
75 -12.921075 3 C pz 102 9.954448 4 C px
73 7.991867 3 C px 131 7.952743 5 C px
Vector 99 Occ=0.000000D+00 E= 3.390193D-01
MO Center= 3.8D-01, 1.2D-02, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.141985 5 C s 72 -6.235247 3 C s
246 -6.139141 9 O s 161 -5.527226 6 C py
343 -5.362816 14 H s 132 5.211945 5 C py
126 5.103719 5 C s 43 5.025585 2 C s
101 4.914196 4 C s 219 4.810723 8 C py
Vector 100 Occ=0.000000D+00 E= 3.480500D-01
MO Center= 4.6D-01, -3.9D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.788194 2 C s 159 -17.323056 6 C s
72 -16.831683 3 C s 74 -13.830453 3 C py
219 -11.948038 8 C py 132 -10.835273 5 C py
101 10.532353 4 C s 306 9.725752 11 C py
75 -6.603047 3 C pz 103 5.752213 4 C py
Vector 101 Occ=0.000000D+00 E= 3.579072D-01
MO Center= 5.0D-01, -1.6D-01, 7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.315295 2 C s 72 -16.474817 3 C s
159 -15.094437 6 C s 103 -12.506245 4 C py
75 -10.703423 3 C pz 161 -9.741284 6 C py
101 8.720524 4 C s 246 -8.714182 9 O s
393 -8.217930 19 H s 333 7.386986 13 H s
Vector 102 Occ=0.000000D+00 E= 3.595867D-01
MO Center= -4.4D-01, 6.3D-02, 8.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.117109 3 C s 130 -24.064999 5 C s
159 22.219251 6 C s 43 -19.800248 2 C s
74 18.945226 3 C py 101 -16.405497 4 C s
306 -9.627237 11 C py 104 -8.608203 4 C pz
275 8.002137 10 C s 46 6.617012 2 C pz
Vector 103 Occ=0.000000D+00 E= 3.633622D-01
MO Center= 9.9D-02, 4.5D-02, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.896725 2 C s 130 -11.320024 5 C s
104 -9.146423 4 C pz 159 -7.970443 6 C s
75 -7.740895 3 C pz 132 -7.584459 5 C py
102 5.947575 4 C px 103 4.704036 4 C py
72 4.667042 3 C s 73 4.538476 3 C px
Vector 104 Occ=0.000000D+00 E= 3.664092D-01
MO Center= -1.0D-02, 1.8D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.421008 2 C s 159 -20.582640 6 C s
75 -12.671230 3 C pz 162 -10.195360 6 C pz
104 -9.803389 4 C pz 72 -8.892174 3 C s
130 -8.658744 5 C s 101 8.232448 4 C s
73 7.892227 3 C px 161 -7.692344 6 C py
Vector 105 Occ=0.000000D+00 E= 3.816376D-01
MO Center= 7.7D-02, 7.5D-02, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -22.074983 5 C s 72 21.596689 3 C s
43 10.548815 2 C s 104 -9.140173 4 C pz
132 -8.045662 5 C py 74 7.954736 3 C py
75 -7.609574 3 C pz 188 7.296011 7 O s
102 6.057525 4 C px 14 -5.901134 1 O s
Vector 106 Occ=0.000000D+00 E= 3.865433D-01
MO Center= -2.9D-01, 3.4D-01, 7.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.000067 3 C s 130 -9.549748 5 C s
104 -5.466852 4 C pz 68 4.781711 3 C s
75 -4.578567 3 C pz 103 3.919908 4 C py
275 -3.925504 10 C s 102 3.450407 4 C px
132 -3.380991 5 C py 300 -3.219403 11 C s
Vector 107 Occ=0.000000D+00 E= 3.939307D-01
MO Center= 3.7D-01, -5.1D-01, -3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.468844 3 C s 159 22.543360 6 C s
43 -22.395783 2 C s 101 -15.944234 4 C s
130 -15.058628 5 C s 74 13.505253 3 C py
219 9.560002 8 C py 275 9.371247 10 C s
75 8.057416 3 C pz 306 -6.906786 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292246D-01
MO Center= -2.1D-01, -5.7D-01, -3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.662282 5 C s 75 11.788989 3 C pz
72 -11.679188 3 C s 43 -10.577717 2 C s
104 8.089057 4 C pz 159 8.070478 6 C s
73 -7.189646 3 C px 133 6.531420 5 C pz
300 6.040821 11 C s 102 -5.328075 4 C px
Vector 109 Occ=0.000000D+00 E= 4.386896D-01
MO Center= -4.3D-02, -8.6D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.059129 2 C s 72 -6.944085 3 C s
159 -6.454575 6 C s 306 -4.958743 11 C py
300 4.824660 11 C s 39 -4.535241 2 C s
219 3.938205 8 C py 188 3.353781 7 O s
352 -3.335083 15 H s 45 -3.313367 2 C py
Vector 110 Occ=0.000000D+00 E= 4.483615D-01
MO Center= 3.2D-01, -1.1D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.091805 2 C s 159 -28.526750 6 C s
75 -21.398327 3 C pz 101 15.358597 4 C s
72 -13.712239 3 C s 73 12.692297 3 C px
74 -10.132632 3 C py 188 9.362521 7 O s
132 -8.930914 5 C py 133 -8.578323 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.605049D-01
MO Center= 3.7D-02, 1.2D+00, 3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.257421 5 C s 72 -12.014372 3 C s
75 7.627720 3 C pz 104 5.891291 4 C pz
132 4.751004 5 C py 73 -4.605474 3 C px
213 4.541384 8 C s 14 -4.487725 1 O s
43 -4.429360 2 C s 275 -4.209671 10 C s
Vector 112 Occ=0.000000D+00 E= 4.670986D-01
MO Center= 8.5D-02, -2.3D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.661393 2 C s 300 6.904705 11 C s
159 -5.479526 6 C s 155 -5.131991 6 C s
188 5.120889 7 O s 162 4.390155 6 C pz
213 -4.242691 8 C s 97 -4.045713 4 C s
45 -2.905471 2 C py 130 -2.890925 5 C s
Vector 113 Occ=0.000000D+00 E= 4.801560D-01
MO Center= -5.0D-01, 9.3D-01, 6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.094993 3 C s 43 -15.861513 2 C s
159 12.917693 6 C s 130 -10.197359 5 C s
39 -7.322134 2 C s 101 -7.135914 4 C s
14 5.204782 1 O s 74 5.126363 3 C py
126 4.849444 5 C s 188 -4.695629 7 O s
Vector 114 Occ=0.000000D+00 E= 4.840799D-01
MO Center= 1.4D-01, 6.6D-01, -1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.867828 5 C s 219 4.680341 8 C py
97 4.483451 4 C s 300 -4.059057 11 C s
43 -3.846040 2 C s 72 -3.822652 3 C s
75 3.672645 3 C pz 130 3.651343 5 C s
271 3.444038 10 C s 275 3.026180 10 C s
Vector 115 Occ=0.000000D+00 E= 5.043397D-01
MO Center= -2.2D-01, 9.5D-01, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.929897 5 C s 75 12.429173 3 C pz
97 12.362368 4 C s 43 -9.073654 2 C s
126 -8.212618 5 C s 73 -7.889244 3 C px
72 -7.440103 3 C s 159 7.455058 6 C s
132 7.190702 5 C py 300 6.839681 11 C s
center of mass
--------------
x = 0.06001341 y = 0.06956299 z = 0.08768196
moments of inertia (a.u.)
------------------
2952.224172515983 380.252509665452 676.985262468134
380.252509665452 1631.554425213076 -894.678678389754
676.985262468134 -894.678678389754 2143.099962988468
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.641266 -2.585354 -2.585354 5.811975
1 0 1 0 -0.870382 -0.692043 -0.692043 0.513704
1 0 0 1 -1.516824 -1.888208 -1.888208 2.259593
2 2 0 0 -47.682334 -136.088447 -136.088447 224.494559
2 1 1 0 5.435318 97.890520 97.890520 -190.345723
2 1 0 1 -1.866932 181.238825 181.238825 -364.344582
2 0 2 0 -51.878913 -500.372255 -500.372255 948.865597
2 0 1 1 -6.323475 -239.771470 -239.771470 473.219466
2 0 0 2 -46.206046 -355.812452 -355.812452 665.418858
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.527000 5.174492 4.746188 -0.000171 0.001697 0.000476
2 C -2.312839 2.942618 4.272000 0.000074 -0.001631 -0.000076
3 C -0.985773 1.900284 2.056621 0.000033 -0.000244 -0.000872
4 C 0.162696 3.480962 0.280894 -0.000611 -0.000021 -0.000094
5 C 1.410189 2.418432 -1.747552 0.000417 -0.000456 0.000442
6 C 1.534303 -0.200653 -2.073956 -0.000438 0.000377 -0.000230
7 O 2.837040 -1.229915 -4.056103 0.000144 0.000264 -0.000801
8 C 0.337139 -1.808273 -0.329623 0.002283 0.000541 0.001271
9 O 0.299094 -4.383832 -0.392315 -0.003735 -0.000127 -0.000904
10 C 0.474815 -5.749774 -2.721083 0.001363 0.000354 -0.000170
11 C -0.883322 -0.708552 1.722880 0.000626 -0.000295 0.000057
12 H -3.146573 1.505759 5.546889 -0.000105 0.000013 0.000065
13 H 0.075050 5.505056 0.526545 0.000091 0.000014 -0.000190
14 H 2.335036 3.617632 -3.128010 0.000004 0.000168 -0.000043
15 H 3.543111 0.107811 -5.062415 -0.000367 -0.000479 0.000549
16 H 0.068994 -7.698757 -2.217827 0.000280 -0.000082 0.000247
17 H 2.347099 -5.616163 -3.549556 -0.000015 0.000177 -0.000098
18 H -0.932121 -5.083512 -4.071462 -0.000082 -0.000323 0.000291
19 H -1.774940 -1.960344 3.072184 0.000208 0.000055 0.000080
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.28 |
----------------------------------------
| WALL | 0.01 | 15.37 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -535.49124981 -7.7D-05 0.00177 0.00028 0.01466 0.05083 905.2
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.21273 0.00177
2 Stretch 2 3 1.47369 0.00050
3 Stretch 2 12 1.10812 0.00007
4 Stretch 3 4 1.39714 -0.00013
5 Stretch 3 11 1.39284 -0.00018
6 Stretch 4 5 1.37991 -0.00013
7 Stretch 4 13 1.07996 -0.00001
8 Stretch 5 6 1.39822 -0.00030
9 Stretch 5 14 1.08437 0.00013
10 Stretch 6 7 1.36825 0.00017
11 Stretch 6 8 1.40609 -0.00005
12 Stretch 7 15 0.96140 -0.00080
13 Stretch 8 9 1.36348 0.00005
14 Stretch 8 11 1.39121 -0.00054
15 Stretch 9 10 1.43170 -0.00020
16 Stretch 10 16 1.08662 0.00008
17 Stretch 10 17 1.08574 0.00004
18 Stretch 10 18 1.09053 -0.00024
19 Stretch 11 19 1.08224 -0.00007
20 Bend 1 2 3 125.00474 0.00005
21 Bend 1 2 12 120.33584 -0.00007
22 Bend 2 3 4 121.21405 0.00009
23 Bend 2 3 11 119.36653 -0.00011
24 Bend 3 2 12 114.65942 0.00002
25 Bend 3 4 5 119.16540 -0.00008
26 Bend 3 4 13 119.61348 0.00015
27 Bend 3 11 8 122.11826 0.00001
28 Bend 3 11 19 120.40099 -0.00002
29 Bend 4 3 11 119.41897 0.00001
30 Bend 4 5 6 121.49735 -0.00002
31 Bend 4 5 14 120.09896 -0.00005
32 Bend 5 4 13 121.21860 -0.00007
33 Bend 5 6 7 120.86038 0.00007
34 Bend 5 6 8 119.83176 -0.00007
35 Bend 6 5 14 118.40235 0.00007
36 Bend 6 7 15 109.10646 -0.00016
37 Bend 6 8 9 126.54513 -0.00001
38 Bend 6 8 11 117.94298 0.00014
39 Bend 7 6 8 119.30228 -0.00000
40 Bend 8 9 10 121.64482 0.00015
41 Bend 8 11 19 117.48004 0.00001
42 Bend 9 8 11 115.48498 -0.00012
43 Bend 9 10 16 104.79768 -0.00017
44 Bend 9 10 17 111.95945 0.00002
45 Bend 9 10 18 110.88253 0.00004
46 Bend 16 10 17 109.94491 0.00001
47 Bend 16 10 18 109.42240 0.00004
48 Bend 17 10 18 109.71572 0.00006
49 Torsion 1 2 3 4 0.01518 -0.00001
50 Torsion 1 2 3 11 -179.74136 -0.00004
51 Torsion 2 3 4 5 179.22463 -0.00007
52 Torsion 2 3 4 13 -0.20483 -0.00002
53 Torsion 2 3 11 8 179.91882 -0.00004
54 Torsion 2 3 11 19 0.23067 0.00002
55 Torsion 3 4 5 6 0.46613 0.00013
56 Torsion 3 4 5 14 -179.10504 -0.00002
57 Torsion 3 11 8 6 1.23640 0.00007
58 Torsion 3 11 8 9 179.47383 0.00026
59 Torsion 4 3 2 12 -179.96390 -0.00001
60 Torsion 4 3 11 8 0.15787 -0.00007
61 Torsion 4 3 11 19 -179.53029 -0.00001
62 Torsion 4 5 6 7 -178.17915 -0.00022
63 Torsion 4 5 6 8 0.95569 -0.00012
64 Torsion 5 4 3 11 -1.01896 -0.00004
65 Torsion 5 6 7 15 -0.66242 0.00005
66 Torsion 5 6 8 9 -179.79105 -0.00019
67 Torsion 5 6 8 11 -1.77159 0.00002
68 Torsion 6 5 4 13 179.88613 0.00008
69 Torsion 6 8 9 10 -28.46283 0.00080
70 Torsion 6 8 11 19 -179.06677 0.00002
71 Torsion 7 6 5 14 1.39907 -0.00008
72 Torsion 7 6 8 9 -0.64269 -0.00009
73 Torsion 7 6 8 11 177.37678 0.00012
74 Torsion 8 6 5 14 -179.46608 0.00002
75 Torsion 8 6 7 15 -179.80179 -0.00005
76 Torsion 8 9 10 16 -170.46711 -0.00033
77 Torsion 8 9 10 17 70.39380 -0.00024
78 Torsion 8 9 10 18 -52.50412 -0.00036
79 Torsion 9 8 11 19 -0.82934 0.00020
80 Torsion 10 9 8 11 153.47538 0.00059
81 Torsion 11 3 2 12 0.27956 -0.00004
82 Torsion 11 3 4 13 179.55158 0.00001
83 Torsion 13 4 5 14 0.31495 -0.00007
Using steepest descent step in mode 1 due to tiny eigenvalue= 5.0D-05 step= 1.1D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.27294E-07
Largest S eigenvalue : 8.38431E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.27D-07 1.58D-06 3.55D-06 6.02D-06 8.38D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 809.9
Time prior to 1st pass: 809.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4911274662 -1.12D+03 1.96D-04 8.75D-04 814.9
d= 0,ls=0.0,diis 2 -535.4912784593 -1.51D-04 1.86D-05 1.49D-05 819.8
d= 0,ls=0.0,diis 3 -535.4912762767 2.18D-06 1.14D-05 4.71D-05 824.8
d= 0,ls=0.0,diis 4 -535.4912808233 -4.55D-06 1.68D-06 6.45D-07 829.8
d= 0,ls=0.0,diis 5 -535.4912808657 -4.24D-08 8.75D-07 2.23D-07 834.7
Total DFT energy = -535.491280865699
One electron energy = -1881.083633280345
Coulomb energy = 836.455766495429
Exchange-Corr. energy = -72.238198647797
Nuclear repulsion energy = 581.374784567015
Numeric. integr. density = 79.999987683865
Total iterative time = 24.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019330D+01
MO Center= -2.0D-01, 1.4D+00, 5.9D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -0.411512 4 C s 59 0.385616 3 C s
89 -0.329602 4 C s 60 0.308816 3 C s
Vector 12 Occ=2.000000D+00 E=-1.097453D+00
MO Center= 1.2D+00, -6.8D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466124 7 O s 184 0.319295 7 O s
238 0.184531 9 O s 176 -0.158186 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071060D+00
MO Center= 3.6D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469037 9 O s 242 0.325142 9 O s
180 -0.202808 7 O s 184 -0.164644 7 O s
213 0.158208 8 C s 234 -0.158397 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046653D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483249 1 O s 10 0.315337 1 O s
35 0.215087 2 C s 2 -0.164868 1 O s
Vector 15 Occ=2.000000D+00 E=-8.781652D-01
MO Center= 8.4D-02, 4.3D-01, 6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221695 3 C s 296 0.216917 11 C s
93 0.209283 4 C s 122 0.198294 5 C s
151 0.173745 6 C s 209 0.173035 8 C s
Vector 16 Occ=2.000000D+00 E=-7.806185D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260216 8 C s 93 0.236966 4 C s
122 0.202154 5 C s 267 0.192818 10 C s
296 -0.176664 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783826D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270661 3 C s 151 -0.249808 6 C s
122 -0.210705 5 C s 296 0.176420 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112667D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.331927 10 C s 93 -0.170551 4 C s
151 0.157007 6 C s
Vector 19 Occ=2.000000D+00 E=-6.670357D-01
MO Center= 6.6D-02, -7.6D-02, 1.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218552 11 C s 35 0.201726 2 C s
151 0.174373 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445636D-01
MO Center= 8.0D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229521 4 C s 35 -0.188826 2 C s
122 -0.188074 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805212D-01
MO Center= -1.7D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223014 2 C s 209 0.169757 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745102D-01
MO Center= 6.8D-01, -5.2D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.196512 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342762D-01
MO Center= -9.3D-02, 8.2D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121960 9 O py 38 0.120575 2 C pz
321 0.111039 12 H s
Vector 24 Occ=2.000000D+00 E=-5.088663D-01
MO Center= -1.5D-02, -5.1D-01, 3.8D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.162614 9 O py
Vector 25 Occ=2.000000D+00 E=-4.912365D-01
MO Center= -8.0D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192638 3 C s 130 -0.156471 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815848D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181232 9 O px 268 0.181380 10 C px
243 0.156674 9 O px
Vector 27 Occ=2.000000D+00 E=-4.595044D-01
MO Center= -3.4D-02, 6.8D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139100 6 C s 299 0.138150 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501446D-01
MO Center= -1.1D-01, 4.1D-01, 3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.128993 7 O py 298 0.119860 11 C py
8 0.117198 1 O py
Vector 29 Occ=2.000000D+00 E=-4.448205D-01
MO Center= 3.1D-02, -7.4D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.143366 10 C py 8 -0.129684 1 O py
Vector 30 Occ=2.000000D+00 E=-4.342340D-01
MO Center= 4.8D-01, -3.8D-01, -8.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192905 7 O px 185 0.168669 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216679D-01
MO Center= -8.2D-02, 1.2D-01, 2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191325 1 O py 72 -0.183530 3 C s
182 -0.164775 7 O py
Vector 32 Occ=2.000000D+00 E=-4.064847D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219066 1 O px 36 0.188484 2 C px
11 0.181965 1 O px
Vector 33 Occ=2.000000D+00 E=-3.956422D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.193134 7 O py 186 0.159165 7 O py
96 -0.150753 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.856771D-01
MO Center= 2.5D-03, 2.7D-01, 3.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184988 4 C py 66 -0.156702 3 C py
Vector 35 Occ=2.000000D+00 E=-3.705889D-01
MO Center= 1.4D-01, -7.1D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.149107 7 O px 185 0.138408 7 O px
Vector 36 Occ=2.000000D+00 E=-3.435852D-01
MO Center= 1.2D-01, -6.8D-01, -2.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.191129 9 O pz 245 0.177231 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.271100D-01
MO Center= 2.0D-01, -1.0D+00, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252382 9 O px 243 0.238151 9 O px
235 0.173805 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660736D-01
MO Center= 7.6D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188507 5 C px 297 -0.179117 11 C px
127 0.166924 5 C px 301 -0.157006 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620141D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325557 1 O pz 13 0.303259 1 O pz
5 0.225422 1 O pz 43 0.203163 2 C s
7 -0.179814 1 O px 11 -0.167604 1 O px
322 -0.164545 12 H s
Vector 40 Occ=2.000000D+00 E=-2.356510D-01
MO Center= 2.4D-01, -3.0D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207629 9 O px 243 0.203862 9 O px
210 -0.161735 8 C px 214 -0.156937 8 C px
Vector 41 Occ=0.000000D+00 E=-6.737234D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274863 2 C px 156 0.209384 6 C px
11 -0.201966 1 O px 36 0.202925 2 C px
102 -0.193760 4 C px 7 -0.186530 1 O px
73 0.181547 3 C px 42 0.166784 2 C pz
152 0.156439 6 C px 158 0.151408 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.002477D-02
MO Center= 1.6D-01, 4.6D-01, -4.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.519261 8 C py 305 -0.474668 11 C px
131 -0.446065 5 C px 275 0.444967 10 C s
220 0.430196 8 C pz 218 0.339930 8 C px
102 0.323631 4 C px 307 -0.321348 11 C pz
127 -0.281650 5 C px 133 -0.279350 5 C pz
Vector 43 Occ=0.000000D+00 E=-2.469093D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -1.719534 14 H s 275 1.571610 10 C s
43 1.118780 2 C s 133 -1.085520 5 C pz
353 -1.088815 15 H s 75 -0.922721 3 C pz
131 0.779729 5 C px 219 0.708257 8 C py
383 -0.575559 18 H s 73 0.566639 3 C px
Vector 44 Occ=0.000000D+00 E=-3.099086D-03
MO Center= -1.6D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.231722 10 C s 43 1.868258 2 C s
393 -1.621725 19 H s 383 -1.481683 18 H s
130 -1.401981 5 C s 363 -1.388221 16 H s
343 1.138604 14 H s 75 -1.086425 3 C pz
306 -1.055161 11 C py 307 1.052154 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.499304D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.486442 3 C s 343 -2.384540 14 H s
43 2.369466 2 C s 133 -2.055161 5 C pz
393 -2.000011 19 H s 323 -1.961851 12 H s
75 -1.700685 3 C pz 130 -1.420116 5 C s
306 -1.366948 11 C py 131 1.357545 5 C px
Vector 46 Occ=0.000000D+00 E= 1.495371D-02
MO Center= 2.1D-03, 3.0D-01, -4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.283776 5 C s 275 2.241460 10 C s
333 -2.209377 13 H s 393 2.080452 19 H s
43 -1.851861 2 C s 72 -1.667213 3 C s
343 -1.661153 14 H s 306 1.548641 11 C py
103 1.473063 4 C py 383 -1.249789 18 H s
Vector 47 Occ=0.000000D+00 E= 2.312340D-02
MO Center= -1.2D-01, -1.3D+00, -8.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -2.368986 18 H s 72 2.314566 3 C s
130 -2.289913 5 C s 363 2.125543 16 H s
275 -1.702217 10 C s 373 1.557331 17 H s
219 -1.204369 8 C py 75 -1.149262 3 C pz
102 0.931620 4 C px 104 -0.855334 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.721282D-02
MO Center= -2.9D-01, -1.5D+00, 9.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.560068 3 C s 130 -5.395598 5 C s
323 2.825937 12 H s 104 -2.482736 4 C pz
43 -2.414566 2 C s 101 -2.178022 4 C s
162 1.876281 6 C pz 393 -1.716873 19 H s
74 1.439743 3 C py 102 1.418155 4 C px
Vector 49 Occ=0.000000D+00 E= 2.917479D-02
MO Center= 1.5D-01, -9.9D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.063763 2 C s 363 3.008495 16 H s
130 -2.933751 5 C s 333 -2.695184 13 H s
103 2.662944 4 C py 275 2.617158 10 C s
159 -2.365540 6 C s 277 1.948645 10 C py
393 1.886876 19 H s 373 -1.801005 17 H s
Vector 50 Occ=0.000000D+00 E= 3.767836D-02
MO Center= -4.6D-02, -6.6D-01, -7.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.113129 2 C s 383 2.355905 18 H s
159 -2.320824 6 C s 75 -2.006596 3 C pz
373 -2.009179 17 H s 333 -1.722713 13 H s
72 -1.551831 3 C s 101 1.434792 4 C s
103 1.196218 4 C py 132 -1.196805 5 C py
Vector 51 Occ=0.000000D+00 E= 4.833077D-02
MO Center= -9.5D-02, -1.9D-01, 4.9D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.081433 3 C s 343 -3.625143 14 H s
393 -3.442294 19 H s 130 -3.223562 5 C s
363 3.180379 16 H s 333 2.767001 13 H s
373 -2.728412 17 H s 133 -2.435128 5 C pz
307 2.113040 11 C pz 103 -2.071762 4 C py
Vector 52 Occ=0.000000D+00 E= 5.674082D-02
MO Center= 1.1D-01, 4.9D-01, 2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.085158 14 H s 333 -4.239863 13 H s
132 -3.748813 5 C py 219 -3.005109 8 C py
101 2.792998 4 C s 393 -2.775755 19 H s
103 2.721045 4 C py 323 2.678100 12 H s
74 -2.254785 3 C py 353 -2.188108 15 H s
Vector 53 Occ=0.000000D+00 E= 6.016592D-02
MO Center= -1.2D-02, 3.8D-01, 9.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.757462 3 C s 130 -4.501283 5 C s
343 3.191087 14 H s 393 -2.960659 19 H s
333 -2.401075 13 H s 104 -2.365818 4 C pz
323 2.226270 12 H s 73 2.190811 3 C px
373 2.062725 17 H s 103 2.001358 4 C py
Vector 54 Occ=0.000000D+00 E= 6.679616D-02
MO Center= 5.3D-01, -1.0D-01, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.275945 3 C s 43 -8.446420 2 C s
130 -6.046796 5 C s 101 -5.832066 4 C s
159 5.838948 6 C s 74 3.621674 3 C py
161 2.463153 6 C py 275 2.196932 10 C s
73 -2.051019 3 C px 46 1.880071 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.110066D-02
MO Center= -8.2D-01, 4.7D-02, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.568385 3 C s 130 -8.580498 5 C s
101 -3.486416 4 C s 43 -3.060851 2 C s
104 -2.930395 4 C pz 75 -2.845001 3 C pz
307 2.379374 11 C pz 102 2.284691 4 C px
393 -2.291094 19 H s 159 2.252953 6 C s
Vector 56 Occ=0.000000D+00 E= 8.432854D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.214745 2 C s 75 -11.034480 3 C pz
159 -9.434219 6 C s 133 -8.539628 5 C pz
73 6.983350 3 C px 101 6.100881 4 C s
343 -5.653379 14 H s 131 5.538830 5 C px
130 -5.080238 5 C s 161 -4.378888 6 C py
Vector 57 Occ=0.000000D+00 E= 8.665371D-02
MO Center= -7.0D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.769334 2 C s 159 -8.788412 6 C s
101 6.443239 4 C s 75 -5.529370 3 C pz
72 -4.737513 3 C s 74 -4.005325 3 C py
333 -3.943588 13 H s 132 -3.840654 5 C py
133 -3.440329 5 C pz 103 3.033530 4 C py
Vector 58 Occ=0.000000D+00 E= 9.585968D-02
MO Center= -2.6D-01, -8.8D-01, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.764996 2 C s 219 6.488485 8 C py
306 -4.165265 11 C py 275 3.937201 10 C s
75 -3.715729 3 C pz 373 3.597828 17 H s
133 -3.432326 5 C pz 383 -3.221268 18 H s
393 -3.134012 19 H s 130 -2.910365 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010806D-01
MO Center= 3.8D-01, -3.8D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.470563 2 C s 219 5.339286 8 C py
275 3.210113 10 C s 159 -3.148863 6 C s
306 -3.058492 11 C py 131 2.897718 5 C px
343 -2.837109 14 H s 160 -2.813414 6 C px
133 -2.528289 5 C pz 75 -2.294373 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055131D-01
MO Center= -1.3D-01, -6.3D-01, -4.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.197557 2 C s 75 -9.533527 3 C pz
159 -9.080986 6 C s 133 -7.428180 5 C pz
275 -7.362943 10 C s 393 -6.594841 19 H s
130 -6.300436 5 C s 73 5.747192 3 C px
162 5.184760 6 C pz 101 5.024496 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122722D-01
MO Center= 5.9D-01, 1.0D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.127870 2 C s 72 -13.285289 3 C s
159 -12.420704 6 C s 132 -6.213400 5 C py
343 5.717055 14 H s 101 5.404768 4 C s
75 -4.765953 3 C pz 46 -4.633571 2 C pz
74 -4.182579 3 C py 161 -4.030849 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142349D-01
MO Center= -9.5D-01, -1.6D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.078258 3 C s 275 8.962388 10 C s
307 6.216778 11 C pz 393 -6.108914 19 H s
130 -5.303722 5 C s 306 -4.672977 11 C py
305 -4.361222 11 C px 323 -3.809787 12 H s
75 -3.166736 3 C pz 74 3.106357 3 C py
Vector 63 Occ=0.000000D+00 E= 1.189007D-01
MO Center= 4.1D-01, 6.1D-01, -9.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.198022 3 C s 130 -10.252554 5 C s
159 7.647176 6 C s 275 6.876489 10 C s
43 -6.683212 2 C s 101 -5.873705 4 C s
74 5.644867 3 C py 104 -3.808244 4 C pz
103 3.521421 4 C py 343 -3.426234 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259985D-01
MO Center= -1.5D-02, -1.7D+00, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.444735 3 C s 130 -14.821209 5 C s
43 -14.665251 2 C s 275 -12.238990 10 C s
159 11.985768 6 C s 219 -8.575227 8 C py
101 -7.337848 4 C s 162 5.906754 6 C pz
74 5.736148 3 C py 307 4.984544 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.281288D-01
MO Center= -2.9D-01, -8.7D-01, -2.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.760906 2 C s 159 -9.192568 6 C s
72 -6.194298 3 C s 275 -5.397712 10 C s
101 4.985996 4 C s 75 -4.726417 3 C pz
219 4.395388 8 C py 73 4.200411 3 C px
306 -4.205114 11 C py 161 -3.735591 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314503D-01
MO Center= -2.2D-01, 3.7D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.714612 3 C s 130 -6.576792 5 C s
43 4.911050 2 C s 323 -3.956047 12 H s
104 -3.892806 4 C pz 219 3.331434 8 C py
74 3.291613 3 C py 363 3.307786 16 H s
277 2.779743 10 C py 131 2.724388 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395824D-01
MO Center= -5.4D-02, -1.0D+00, -2.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.699039 16 H s 277 4.281900 10 C py
373 -3.351813 17 H s 275 2.742837 10 C s
74 -2.557068 3 C py 306 2.356554 11 C py
383 -2.267595 18 H s 305 -2.249806 11 C px
162 2.191689 6 C pz 133 -1.816819 5 C pz
Vector 68 Occ=0.000000D+00 E= 1.405138D-01
MO Center= -5.4D-01, -4.3D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.123868 3 C s 43 -12.894493 2 C s
159 11.240129 6 C s 101 -7.183284 4 C s
74 6.407678 3 C py 130 -6.199639 5 C s
75 5.544718 3 C pz 46 5.113233 2 C pz
220 4.359841 8 C pz 161 4.273465 6 C py
Vector 69 Occ=0.000000D+00 E= 1.453693D-01
MO Center= -5.0D-01, 3.3D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.593702 2 C s 159 -10.859149 6 C s
132 -8.321050 5 C py 73 7.870046 3 C px
75 -7.504042 3 C pz 104 -7.385901 4 C pz
46 -6.977136 2 C pz 130 -6.810649 5 C s
101 6.355274 4 C s 323 6.139903 12 H s
Vector 70 Occ=0.000000D+00 E= 1.492086D-01
MO Center= -2.5D-01, 1.6D-01, 6.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.983544 3 C s 130 -7.521360 5 C s
104 -5.992351 4 C pz 275 -5.235185 10 C s
323 4.742012 12 H s 102 4.717654 4 C px
101 -4.112455 4 C s 103 -3.925195 4 C py
161 -3.808696 6 C py 159 3.767335 6 C s
Vector 71 Occ=0.000000D+00 E= 1.505802D-01
MO Center= 4.4D-01, 1.4D+00, 2.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.644445 2 C s 159 -9.844175 6 C s
103 9.369661 4 C py 333 -8.979235 13 H s
132 -8.832494 5 C py 101 7.948100 4 C s
75 -7.908353 3 C pz 130 -5.967917 5 C s
343 5.854520 14 H s 102 5.490511 4 C px
Vector 72 Occ=0.000000D+00 E= 1.604288D-01
MO Center= 3.6D-02, 5.1D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.464220 14 H s 132 -7.021283 5 C py
133 5.886555 5 C pz 162 -5.861198 6 C pz
220 4.891072 8 C pz 72 -4.461078 3 C s
103 4.367440 4 C py 333 -3.613659 13 H s
393 -3.212271 19 H s 353 -3.078324 15 H s
Vector 73 Occ=0.000000D+00 E= 1.638144D-01
MO Center= 5.1D-01, -8.9D-02, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.787804 3 C s 43 -17.614699 2 C s
159 14.661874 6 C s 101 -11.391255 4 C s
75 10.196533 3 C pz 130 -9.821973 5 C s
74 6.332343 3 C py 219 4.394503 8 C py
133 4.239139 5 C pz 44 -3.939069 2 C px
Vector 74 Occ=0.000000D+00 E= 1.642575D-01
MO Center= -4.6D-01, -1.2D+00, 4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.951059 3 C s 130 -23.160668 5 C s
104 -10.771623 4 C pz 393 -9.465836 19 H s
101 -8.876291 4 C s 74 8.797481 3 C py
102 7.316633 4 C px 43 -6.258076 2 C s
159 6.165263 6 C s 307 6.073354 11 C pz
Vector 75 Occ=0.000000D+00 E= 1.708855D-01
MO Center= 3.4D-01, -5.5D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.112852 3 C s 130 -5.773412 5 C s
103 5.284964 4 C py 43 -5.135171 2 C s
333 -4.361769 13 H s 306 3.816501 11 C py
343 3.642375 14 H s 307 3.372793 11 C pz
132 -3.194545 5 C py 45 2.962599 2 C py
Vector 76 Occ=0.000000D+00 E= 1.811346D-01
MO Center= -4.3D-01, 5.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.211951 2 C s 130 -9.931437 5 C s
72 7.166166 3 C s 75 -6.766922 3 C pz
133 -6.202863 5 C pz 102 6.087613 4 C px
333 5.774017 13 H s 104 -5.248159 4 C pz
159 -5.119949 6 C s 103 -4.846163 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824005D-01
MO Center= 5.1D-01, -1.1D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.622336 5 C s 43 -17.699833 2 C s
104 14.757037 4 C pz 72 -14.164515 3 C s
75 11.832344 3 C pz 159 9.348907 6 C s
132 8.217350 5 C py 73 -7.628810 3 C px
102 -7.493312 4 C px 131 -6.418846 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928781D-01
MO Center= 1.6D-01, 1.9D-01, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.935339 2 C s 72 -18.031838 3 C s
159 -15.128000 6 C s 101 9.228933 4 C s
46 -6.175601 2 C pz 73 5.291119 3 C px
130 4.974806 5 C s 74 -4.919102 3 C py
131 4.927293 5 C px 104 -4.266098 4 C pz
Vector 79 Occ=0.000000D+00 E= 1.977855D-01
MO Center= -9.4D-02, -1.5D-02, 9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.530043 2 C s 159 -10.482563 6 C s
75 -10.319668 3 C pz 73 10.134976 3 C px
130 -9.658970 5 C s 161 -7.959757 6 C py
131 7.458133 5 C px 306 -6.610596 11 C py
133 -6.295696 5 C pz 104 -5.441690 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024231D-01
MO Center= 2.7D-01, 6.9D-02, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.194895 3 C s 130 -36.393350 5 C s
104 -16.537272 4 C pz 101 -13.711431 4 C s
74 10.952755 3 C py 159 9.722760 6 C s
102 9.481995 4 C px 43 -8.192804 2 C s
161 6.618713 6 C py 132 -5.449192 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072579D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.060517 3 C s 130 -32.080204 5 C s
133 -14.373543 5 C pz 219 13.559350 8 C py
74 12.931893 3 C py 75 -12.670671 3 C pz
104 -10.613852 4 C pz 162 10.560923 6 C pz
101 -10.217585 4 C s 102 9.412130 4 C px
Vector 82 Occ=0.000000D+00 E= 2.240909D-01
MO Center= -2.8D-01, -4.0D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.798292 2 C s 159 -16.490580 6 C s
72 -11.044520 3 C s 132 -10.338529 5 C py
104 -8.927314 4 C pz 219 -8.712555 8 C py
46 -7.720250 2 C pz 162 6.148589 6 C pz
102 6.112118 4 C px 101 5.967191 4 C s
Vector 83 Occ=0.000000D+00 E= 2.347783D-01
MO Center= 4.2D-01, -4.2D-01, 2.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.862078 3 C s 219 -12.241304 8 C py
275 -11.446203 10 C s 130 -9.746474 5 C s
73 7.101133 3 C px 220 -5.672858 8 C pz
104 -5.386000 4 C pz 75 -5.198694 3 C pz
213 4.481287 8 C s 217 4.288904 8 C s
Vector 84 Occ=0.000000D+00 E= 2.412972D-01
MO Center= 6.4D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.933415 5 C s 72 48.203190 3 C s
104 -26.600931 4 C pz 75 -24.362251 3 C pz
43 18.910191 2 C s 102 18.588764 4 C px
133 -15.829359 5 C pz 132 -14.197834 5 C py
73 12.893312 3 C px 103 11.506962 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460427D-01
MO Center= 6.6D-02, -1.2D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.753184 3 C s 130 -14.738046 5 C s
101 -14.430558 4 C s 159 13.282689 6 C s
43 -12.487475 2 C s 275 11.241932 10 C s
74 9.996806 3 C py 219 8.466853 8 C py
75 7.364399 3 C pz 104 -7.366001 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.515889D-01
MO Center= 4.6D-01, -4.8D-02, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.931271 5 C s 72 -21.106873 3 C s
104 12.207013 4 C pz 75 11.942512 3 C pz
132 11.124869 5 C py 73 -10.895049 3 C px
43 -10.632904 2 C s 219 10.309114 8 C py
159 7.296426 6 C s 306 -6.959077 11 C py
Vector 87 Occ=0.000000D+00 E= 2.575619D-01
MO Center= 1.9D-01, 1.9D-01, 2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.753345 5 C s 72 -15.615521 3 C s
104 12.095722 4 C pz 219 -10.817225 8 C py
306 8.633184 11 C py 43 -6.620557 2 C s
74 -6.143129 3 C py 393 5.765312 19 H s
73 -5.637432 3 C px 101 5.449376 4 C s
Vector 88 Occ=0.000000D+00 E= 2.617029D-01
MO Center= 1.7D-01, 7.2D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 50.743375 2 C s 72 -44.587689 3 C s
159 -38.587198 6 C s 101 24.917958 4 C s
75 -18.930893 3 C pz 74 -16.382290 3 C py
161 -14.447116 6 C py 130 12.611840 5 C s
73 11.292196 3 C px 162 -10.606515 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670865D-01
MO Center= -3.6D-01, 2.2D-01, 5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 60.635755 2 C s 159 -41.162231 6 C s
72 -28.952759 3 C s 75 -26.541725 3 C pz
101 23.891401 4 C s 132 -18.831011 5 C py
73 15.533185 3 C px 74 -10.413309 3 C py
275 9.942283 10 C s 104 -9.747532 4 C pz
Vector 90 Occ=0.000000D+00 E= 2.726748D-01
MO Center= -2.7D-01, 5.1D-01, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.349878 3 C s 130 -16.670832 5 C s
133 -8.181852 5 C pz 275 7.731886 10 C s
307 7.536198 11 C pz 162 6.904356 6 C pz
75 -6.864410 3 C pz 43 -6.213021 2 C s
101 -6.161253 4 C s 104 -5.812286 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.770706D-01
MO Center= 7.5D-01, 5.4D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.958420 2 C s 159 -29.033550 6 C s
75 -22.567020 3 C pz 133 -15.967576 5 C pz
73 13.758092 3 C px 101 13.365599 4 C s
130 -12.573062 5 C s 104 -11.010706 4 C pz
131 9.993759 5 C px 72 -9.325967 3 C s
Vector 92 Occ=0.000000D+00 E= 2.875973D-01
MO Center= -3.5D-02, -1.7D-01, -5.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.090585 3 C s 130 -23.788019 5 C s
275 -17.626139 10 C s 104 -13.490684 4 C pz
219 -10.150243 8 C py 102 8.560235 4 C px
132 -7.725554 5 C py 75 -7.170151 3 C pz
133 -6.480405 5 C pz 307 6.177950 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901197D-01
MO Center= -1.3D-01, 2.6D-01, 6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.408283 2 C s 130 -19.954454 5 C s
75 -15.184460 3 C pz 72 14.635544 3 C s
275 -13.993532 10 C s 132 -12.299865 5 C py
104 -12.085106 4 C pz 159 -9.991854 6 C s
73 9.253189 3 C px 102 7.682961 4 C px
Vector 94 Occ=0.000000D+00 E= 2.934420D-01
MO Center= -3.3D-02, 7.4D-01, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.590641 3 C s 307 10.264597 11 C pz
219 -9.913529 8 C py 75 -9.791395 3 C pz
220 -9.802446 8 C pz 130 -8.568880 5 C s
133 -7.189939 5 C pz 162 5.856648 6 C pz
73 5.602735 3 C px 104 -5.395166 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.043433D-01
MO Center= -4.3D-02, 6.2D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.619811 5 C s 43 -28.845575 2 C s
72 -26.423892 3 C s 104 25.729346 4 C pz
75 23.028140 3 C pz 132 21.482417 5 C py
159 16.851679 6 C s 102 -16.480772 4 C px
73 -13.643693 3 C px 46 9.616282 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.140582D-01
MO Center= -2.8D-01, -1.3D+00, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.365803 3 C s 43 -12.229410 2 C s
130 -11.185890 5 C s 159 10.055296 6 C s
101 -8.283406 4 C s 74 7.135632 3 C py
275 5.724156 10 C s 161 4.762505 6 C py
160 -3.837296 6 C px 46 3.650088 2 C pz
Vector 97 Occ=0.000000D+00 E= 3.229482D-01
MO Center= -6.9D-02, -4.0D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 51.597296 3 C s 130 -32.790507 5 C s
43 -22.226724 2 C s 159 20.326511 6 C s
101 -17.751891 4 C s 104 -14.894194 4 C pz
74 13.748608 3 C py 161 10.079365 6 C py
102 9.515559 4 C px 219 -6.613152 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290844D-01
MO Center= -2.2D-01, 6.1D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.112663 3 C s 130 -32.010823 5 C s
43 17.720189 2 C s 104 -15.574482 4 C pz
75 -13.472812 3 C pz 133 -13.380292 5 C pz
74 12.600680 3 C py 102 9.830184 4 C px
73 8.262280 3 C px 131 8.027561 5 C px
Vector 99 Occ=0.000000D+00 E= 3.389826D-01
MO Center= 3.9D-01, 2.0D-02, 9.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.355784 5 C s 72 -7.547521 3 C s
246 -6.174095 9 O s 161 -5.589982 6 C py
132 5.452635 5 C py 343 -5.323795 14 H s
101 5.189058 4 C s 104 5.141878 4 C pz
126 5.132455 5 C s 219 4.903111 8 C py
Vector 100 Occ=0.000000D+00 E= 3.485384D-01
MO Center= 4.3D-01, -3.8D-01, -8.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.852546 2 C s 159 -17.304575 6 C s
72 -17.196724 3 C s 74 -13.867247 3 C py
219 -11.889333 8 C py 101 10.761039 4 C s
132 -10.648614 5 C py 306 9.819511 11 C py
75 -6.555439 3 C pz 103 5.775267 4 C py
Vector 101 Occ=0.000000D+00 E= 3.577803D-01
MO Center= 5.5D-01, -2.0D-01, 1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.875769 3 C s 43 21.432248 2 C s
159 -18.288517 6 C s 75 -11.524933 3 C pz
103 -11.565101 4 C py 101 11.016658 4 C s
161 -10.315558 6 C py 130 8.620899 5 C s
246 -8.468313 9 O s 73 7.400661 3 C px
Vector 102 Occ=0.000000D+00 E= 3.598022D-01
MO Center= -4.5D-01, 2.7D-02, 8.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.293056 3 C s 130 -22.712763 5 C s
159 20.824987 6 C s 43 -18.157114 2 C s
74 18.173420 3 C py 101 -15.513040 4 C s
306 -10.561828 11 C py 104 -8.345420 4 C pz
275 7.680224 10 C s 393 -6.723361 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634277D-01
MO Center= 1.0D-01, 3.0D-02, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.105775 2 C s 130 -11.475390 5 C s
104 -8.986257 4 C pz 132 -7.658718 5 C py
159 -7.319948 6 C s 75 -7.174218 3 C pz
102 5.869060 4 C px 103 5.231025 4 C py
72 5.186782 3 C s 188 -4.604125 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662062D-01
MO Center= -1.2D-03, 1.6D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.292291 2 C s 159 -20.449402 6 C s
75 -12.681685 3 C pz 162 -10.232430 6 C pz
104 -9.869549 4 C pz 130 -8.864077 5 C s
72 -8.733563 3 C s 101 8.083098 4 C s
73 7.911256 3 C px 161 -7.659163 6 C py
Vector 105 Occ=0.000000D+00 E= 3.812726D-01
MO Center= 8.4D-02, 1.2D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.707003 5 C s 72 21.204013 3 C s
43 10.709685 2 C s 104 -8.876051 4 C pz
132 -8.014955 5 C py 74 7.880227 3 C py
75 -7.534744 3 C pz 188 7.185776 7 O s
14 -5.943622 1 O s 102 5.923640 4 C px
Vector 106 Occ=0.000000D+00 E= 3.865100D-01
MO Center= -2.9D-01, 2.9D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.259344 3 C s 130 -10.253951 5 C s
104 -5.680785 4 C pz 68 4.809113 3 C s
75 -4.527638 3 C pz 103 4.121808 4 C py
275 -3.795754 10 C s 102 3.575487 4 C px
132 -3.408243 5 C py 300 -3.305767 11 C s
Vector 107 Occ=0.000000D+00 E= 3.933581D-01
MO Center= 3.5D-01, -4.8D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.959754 3 C s 159 22.536090 6 C s
43 -22.221176 2 C s 101 -15.929615 4 C s
130 -15.123786 5 C s 74 13.449342 3 C py
219 9.331784 8 C py 275 9.197479 10 C s
75 7.982692 3 C pz 306 -6.951957 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292700D-01
MO Center= -2.2D-01, -5.3D-01, -3.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.708440 5 C s 72 -12.001591 3 C s
75 11.726283 3 C pz 43 -10.279978 2 C s
104 8.044341 4 C pz 159 7.861980 6 C s
73 -7.142122 3 C px 133 6.503460 5 C pz
300 6.240969 11 C s 102 -5.281901 4 C px
Vector 109 Occ=0.000000D+00 E= 4.380360D-01
MO Center= -2.9D-02, -8.2D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.299505 2 C s 159 -7.476356 6 C s
72 -7.145086 3 C s 306 -4.762529 11 C py
39 -4.572635 2 C s 300 4.463928 11 C s
75 -4.323295 3 C pz 219 3.943655 8 C py
188 3.566774 7 O s 101 3.362653 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479473D-01
MO Center= 3.1D-01, -2.0D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.136285 2 C s 159 -27.916293 6 C s
75 -21.016666 3 C pz 101 14.934167 4 C s
72 -13.354162 3 C s 73 12.384003 3 C px
74 -10.079056 3 C py 188 8.997339 7 O s
132 -8.684482 5 C py 133 -8.328234 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606673D-01
MO Center= 3.2D-02, 1.2D+00, 4.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.093803 5 C s 72 -12.381352 3 C s
75 7.270130 3 C pz 104 5.743238 4 C pz
132 4.503910 5 C py 14 -4.462089 1 O s
213 4.404531 8 C s 219 -4.371980 8 C py
73 -4.347735 3 C px 275 -4.278251 10 C s
Vector 112 Occ=0.000000D+00 E= 4.670962D-01
MO Center= 8.9D-02, -2.0D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.163197 2 C s 300 6.783159 11 C s
159 -5.787527 6 C s 188 5.389098 7 O s
155 -5.337138 6 C s 162 4.524113 6 C pz
213 -4.292016 8 C s 97 -4.207956 4 C s
130 -3.862669 5 C s 75 -3.174415 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.805107D-01
MO Center= -5.1D-01, 9.5D-01, 7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.228507 3 C s 43 -16.027088 2 C s
159 13.060312 6 C s 130 -9.917061 5 C s
39 -7.408148 2 C s 101 -7.121523 4 C s
14 5.298644 1 O s 74 4.980866 3 C py
126 4.918297 5 C s 188 -4.867271 7 O s
Vector 114 Occ=0.000000D+00 E= 4.838307D-01
MO Center= 1.4D-01, 6.5D-01, -1.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.709390 5 C s 43 4.675491 2 C s
219 -4.642918 8 C py 97 -4.549185 4 C s
300 4.143547 11 C s 75 -3.962015 3 C pz
130 -3.364622 5 C s 271 -3.297385 10 C s
275 -3.119617 10 C s 220 -2.960622 8 C pz
Vector 115 Occ=0.000000D+00 E= 5.046048D-01
MO Center= -2.3D-01, 9.7D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.606028 5 C s 75 12.457990 3 C pz
97 12.450347 4 C s 43 -9.342834 2 C s
126 -8.188794 5 C s 73 -7.873791 3 C px
159 7.724476 6 C s 132 7.231672 5 C py
72 -6.865732 3 C s 300 6.884763 11 C s
center of mass
--------------
x = 0.05959705 y = 0.06868574 z = 0.08818387
moments of inertia (a.u.)
------------------
2952.016789710022 381.176279894576 676.465193389025
381.176279894576 1630.419629508572 -894.620859803565
676.465193389025 -894.620859803565 2142.311675046088
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.635901 -2.573789 -2.573789 5.783479
1 0 1 0 -0.870123 -0.661164 -0.661164 0.452205
1 0 0 1 -1.517988 -1.906286 -1.906286 2.294585
2 2 0 0 -47.733880 -135.852606 -135.852606 223.971332
2 1 1 0 5.421279 98.174136 98.174136 -190.926994
2 1 0 1 -1.853044 181.117212 181.117212 -364.087467
2 0 2 0 -51.901996 -500.353888 -500.353888 948.805781
2 0 1 1 -6.312839 -239.759147 -239.759147 473.205455
2 0 0 2 -46.132355 -355.777845 -355.777845 665.423334
Line search:
step= 1.00 grad=-3.9D-05 hess= 7.6D-06 energy= -535.491281 mode=downhill
new step= 2.55 predicted energy= -535.491299
--------
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 -1.33402008 2.73936730 2.50726822
2 C 6.0000 -1.21972214 1.55915399 2.26285688
3 C 6.0000 -0.52309414 1.00373124 1.08994909
4 C 6.0000 0.08032707 1.84074199 0.14663062
5 C 6.0000 0.73878861 1.27783732 -0.92701820
6 C 6.0000 0.80574971 -0.10950687 -1.09646549
7 O 8.0000 1.50090439 -0.65569952 -2.14137235
8 C 6.0000 0.17500774 -0.95938989 -0.17256795
9 O 8.0000 0.15763059 -2.32217856 -0.20628467
10 C 6.0000 0.26047532 -3.03966194 -1.44089951
11 C 6.0000 -0.46745942 -0.37696150 0.91674197
12 H 1.0000 -1.65527975 0.80263324 2.94459758
13 H 1.0000 0.02970915 2.91131007 0.27788981
14 H 1.0000 1.22872279 1.91042749 -1.65877197
15 H 1.0000 1.85171923 0.05288552 -2.69203838
16 H 1.0000 -0.01138184 -4.06191360 -1.19348028
17 H 1.0000 1.26919427 -3.00926219 -1.84258894
18 H 1.0000 -0.43792169 -2.64666686 -2.18074623
19 H 1.0000 -0.93484631 -1.03740760 1.63554066
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.4972284299
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.7380992872 0.3582654349 2.3482799679
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28672E-07
Largest S eigenvalue : 8.41055E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.57D-06 3.64D-06 6.03D-06 8.41D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 835.0
Time prior to 1st pass: 835.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4909252599 -1.12D+03 3.04D-04 2.10D-03 840.0
d= 0,ls=0.0,diis 2 -535.4912901090 -3.65D-04 2.05D-05 2.05D-05 844.9
d= 0,ls=0.0,diis 3 -535.4912928240 -2.72D-06 8.49D-06 1.78D-05 849.9
d= 0,ls=0.0,diis 4 -535.4912942112 -1.39D-06 2.83D-06 2.51D-06 854.8
d= 0,ls=0.0,diis 5 -535.4912944053 -1.94D-07 9.91D-07 4.71D-07 859.8
Total DFT energy = -535.491294405294
One electron energy = -1881.330730839085
Coulomb energy = 836.580765409720
Exchange-Corr. energy = -72.238557405872
Nuclear repulsion energy = 581.497228429943
Numeric. integr. density = 79.999986253098
Total iterative time = 24.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019322D+01
MO Center= -2.2D-01, 1.4D+00, 6.2D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.400070 3 C s 88 -0.397552 4 C s
60 0.320390 3 C s 89 -0.318422 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097096D+00
MO Center= 1.2D+00, -6.9D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.464033 7 O s 184 0.317819 7 O s
238 0.189125 9 O s 176 -0.157465 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071048D+00
MO Center= 3.7D-01, -1.9D+00, -6.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.467158 9 O s 242 0.324069 9 O s
180 -0.207609 7 O s 184 -0.167816 7 O s
213 0.158899 8 C s 234 -0.157777 9 O s
Vector 14 Occ=2.000000D+00 E=-1.047386D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483082 1 O s 10 0.315049 1 O s
35 0.215239 2 C s 2 -0.164840 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780371D-01
MO Center= 8.2D-02, 4.3D-01, 6.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221851 3 C s 296 0.216923 11 C s
93 0.209249 4 C s 122 0.198147 5 C s
151 0.173656 6 C s 209 0.173057 8 C s
Vector 16 Occ=2.000000D+00 E=-7.805087D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260674 8 C s 93 0.237316 4 C s
122 0.201119 5 C s 267 0.193003 10 C s
296 -0.175711 11 C s
Vector 17 Occ=2.000000D+00 E=-7.782716D-01
MO Center= 3.7D-02, 5.3D-01, 1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270150 3 C s 151 -0.249277 6 C s
122 -0.211955 5 C s 296 0.177555 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112411D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332987 10 C s 93 -0.170132 4 C s
151 0.156615 6 C s
Vector 19 Occ=2.000000D+00 E=-6.668876D-01
MO Center= 6.4D-02, -7.5D-02, 1.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.219106 11 C s 35 0.201602 2 C s
151 0.174456 6 C s
Vector 20 Occ=2.000000D+00 E=-6.444666D-01
MO Center= 7.7D-02, 7.4D-01, 7.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229625 4 C s 35 -0.188850 2 C s
122 -0.188023 5 C s
Vector 21 Occ=2.000000D+00 E=-5.804597D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.222659 2 C s 209 0.169330 8 C s
Vector 22 Occ=2.000000D+00 E=-5.742511D-01
MO Center= 6.8D-01, -5.5D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.198446 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342918D-01
MO Center= -9.7D-02, 9.2D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.121687 2 C pz 240 -0.121456 9 O py
321 0.111434 12 H s
Vector 24 Occ=2.000000D+00 E=-5.088549D-01
MO Center= -2.0D-02, -5.2D-01, 6.1D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.162564 9 O py
Vector 25 Occ=2.000000D+00 E=-4.913336D-01
MO Center= -7.5D-02, 5.9D-01, 2.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.190495 3 C s 130 -0.154083 5 C s
Vector 26 Occ=2.000000D+00 E=-4.816327D-01
MO Center= 3.6D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181529 9 O px 268 0.181507 10 C px
243 0.156850 9 O px
Vector 27 Occ=2.000000D+00 E=-4.595028D-01
MO Center= -3.3D-02, 6.7D-01, 2.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139049 6 C s 299 0.138010 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.500749D-01
MO Center= -1.4D-01, 4.5D-01, 3.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.128278 7 O py 8 0.121670 1 O py
298 0.118934 11 C py 10 0.117315 1 O s
391 -0.115535 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449713D-01
MO Center= 2.4D-02, -7.3D-01, -2.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 -0.143088 10 C py 8 0.131916 1 O py
Vector 30 Occ=2.000000D+00 E=-4.337487D-01
MO Center= 5.1D-01, -4.1D-01, -8.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.194888 7 O px 185 0.170345 7 O px
Vector 31 Occ=2.000000D+00 E=-4.217785D-01
MO Center= -8.7D-02, 1.2D-01, 2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191987 1 O py 72 -0.184541 3 C s
182 -0.164769 7 O py
Vector 32 Occ=2.000000D+00 E=-4.067568D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.220346 1 O px 36 0.189801 2 C px
11 0.182977 1 O px
Vector 33 Occ=2.000000D+00 E=-3.955948D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194311 7 O py 186 0.160171 7 O py
96 -0.150886 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.855662D-01
MO Center= 5.0D-03, 2.6D-01, 2.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.185143 4 C py 66 -0.156883 3 C py
Vector 35 Occ=2.000000D+00 E=-3.708706D-01
MO Center= 1.4D-01, -7.2D-01, -3.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.149069 7 O px 185 0.138482 7 O px
Vector 36 Occ=2.000000D+00 E=-3.434273D-01
MO Center= 1.3D-01, -7.0D-01, -2.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.190959 9 O pz 245 0.177345 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.273323D-01
MO Center= 2.0D-01, -1.0D+00, -3.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252560 9 O px 243 0.238207 9 O px
235 0.173904 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660337D-01
MO Center= 7.5D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188612 5 C px 297 -0.179605 11 C px
127 0.166900 5 C px 301 -0.157216 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620066D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.326277 1 O pz 13 0.303925 1 O pz
5 0.225909 1 O pz 43 0.203125 2 C s
7 -0.178686 1 O px 11 -0.166582 1 O px
322 -0.164770 12 H s
Vector 40 Occ=2.000000D+00 E=-2.355259D-01
MO Center= 2.4D-01, -3.0D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207785 9 O px 243 0.204012 9 O px
210 -0.161750 8 C px 214 -0.157594 8 C px
Vector 41 Occ=0.000000D+00 E=-6.720791D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.275150 2 C px 156 0.208207 6 C px
11 -0.202325 1 O px 36 0.203080 2 C px
102 -0.194992 4 C px 7 -0.186792 1 O px
73 0.178091 3 C px 42 0.165889 2 C pz
152 0.156468 6 C px 158 0.153456 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.005389D-02
MO Center= 1.5D-01, 4.6D-01, -5.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.505934 8 C py 131 0.471946 5 C px
305 0.471032 11 C px 220 -0.439457 8 C pz
275 -0.429253 10 C s 218 -0.331905 8 C px
307 0.323868 11 C pz 102 -0.311241 4 C px
127 0.282195 5 C px 246 -0.259214 9 O s
Vector 43 Occ=0.000000D+00 E=-2.478799D-02
MO Center= 1.9D+00, 4.0D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -1.710901 14 H s 275 1.613564 10 C s
43 1.118585 2 C s 133 -1.081349 5 C pz
353 -1.086619 15 H s 75 -0.914409 3 C pz
131 0.763512 5 C px 219 0.730096 8 C py
383 -0.591166 18 H s 73 0.570202 3 C px
Vector 44 Occ=0.000000D+00 E=-3.042380D-03
MO Center= -1.5D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.262721 10 C s 43 1.908444 2 C s
393 -1.622493 19 H s 383 -1.481830 18 H s
363 -1.391061 16 H s 130 -1.379157 5 C s
343 1.157283 14 H s 75 -1.093078 3 C pz
306 -1.063999 11 C py 307 1.050927 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.503533D-03
MO Center= -3.7D-01, 5.5D-01, 7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.505085 3 C s 343 -2.387253 14 H s
43 2.363300 2 C s 133 -2.045063 5 C pz
393 -2.012990 19 H s 323 -1.968417 12 H s
75 -1.698422 3 C pz 130 -1.405654 5 C s
306 -1.392563 11 C py 131 1.347777 5 C px
Vector 46 Occ=0.000000D+00 E= 1.504874D-02
MO Center= 1.2D-02, 3.1D-01, -4.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.263778 5 C s 275 2.265929 10 C s
333 -2.223086 13 H s 393 2.069307 19 H s
43 -1.846150 2 C s 72 -1.661876 3 C s
343 -1.656394 14 H s 306 1.539741 11 C py
103 1.473775 4 C py 383 -1.245846 18 H s
Vector 47 Occ=0.000000D+00 E= 2.316019D-02
MO Center= -9.7D-02, -1.3D+00, -8.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 2.386031 18 H s 72 -2.140908 3 C s
130 2.107962 5 C s 363 -2.056423 16 H s
275 1.631031 10 C s 373 -1.592798 17 H s
219 1.141030 8 C py 75 1.056961 3 C pz
102 -0.863654 4 C px 104 0.773471 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.720143D-02
MO Center= -2.8D-01, -1.5D+00, 6.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.730083 3 C s 130 -5.426438 5 C s
323 2.802385 12 H s 104 -2.469824 4 C pz
43 -2.439431 2 C s 101 -2.240826 4 C s
162 1.929206 6 C pz 393 -1.679614 19 H s
74 1.418435 3 C py 102 1.415677 4 C px
Vector 49 Occ=0.000000D+00 E= 2.897050D-02
MO Center= 1.2D-01, -1.1D+00, -1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 3.094542 16 H s 43 2.950779 2 C s
130 -2.870694 5 C s 275 2.696682 10 C s
333 -2.670745 13 H s 103 2.649503 4 C py
159 -2.268275 6 C s 277 2.017080 10 C py
393 1.910690 19 H s 373 -1.867660 17 H s
Vector 50 Occ=0.000000D+00 E= 3.774266D-02
MO Center= -9.3D-03, -7.0D-01, -7.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.895437 2 C s 383 2.328431 18 H s
159 -2.178864 6 C s 373 -2.102073 17 H s
75 -1.979674 3 C pz 333 -1.609214 13 H s
101 1.312212 4 C s 72 -1.301545 3 C s
132 -1.149054 5 C py 103 1.123579 4 C py
Vector 51 Occ=0.000000D+00 E= 4.805628D-02
MO Center= -1.3D-01, -9.8D-02, 4.9D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.287432 3 C s 343 -3.728253 14 H s
393 -3.411651 19 H s 363 3.217025 16 H s
130 -3.143675 5 C s 333 2.891044 13 H s
373 -2.660100 17 H s 133 -2.397318 5 C pz
103 -2.141807 4 C py 307 2.084008 11 C pz
Vector 52 Occ=0.000000D+00 E= 5.687951D-02
MO Center= 1.1D-01, 5.0D-01, 2.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.119356 14 H s 333 -4.286417 13 H s
132 -3.856940 5 C py 219 -2.990224 8 C py
393 -2.927314 19 H s 101 2.833699 4 C s
103 2.770757 4 C py 323 2.762756 12 H s
74 -2.245314 3 C py 353 -2.238542 15 H s
Vector 53 Occ=0.000000D+00 E= 5.998335D-02
MO Center= -3.3D-02, 3.6D-01, 9.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.835865 3 C s 130 -4.556291 5 C s
343 3.000856 14 H s 393 -2.921628 19 H s
104 -2.403582 4 C pz 73 2.287344 3 C px
333 -2.286560 13 H s 323 2.176570 12 H s
373 2.071524 17 H s 103 1.926938 4 C py
Vector 54 Occ=0.000000D+00 E= 6.672164D-02
MO Center= 5.1D-01, -1.5D-01, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.909322 3 C s 43 -8.488675 2 C s
130 -6.322542 5 C s 101 -5.932456 4 C s
159 5.939024 6 C s 74 3.604444 3 C py
161 2.413204 6 C py 275 2.121185 10 C s
73 -1.907620 3 C px 46 1.882572 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.145293D-02
MO Center= -7.9D-01, 7.8D-02, -5.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.291811 3 C s 130 -8.299479 5 C s
101 -3.403556 4 C s 104 -2.857926 4 C pz
75 -2.827676 3 C pz 43 -2.801735 2 C s
307 2.251728 11 C pz 393 -2.217084 19 H s
102 2.195644 4 C px 159 2.102874 6 C s
Vector 56 Occ=0.000000D+00 E= 8.418543D-02
MO Center= 1.9D+00, 6.9D-01, -2.7D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.094567 2 C s 75 -11.400742 3 C pz
159 -10.072286 6 C s 133 -8.659941 5 C pz
73 7.175738 3 C px 101 6.480820 4 C s
131 5.644806 5 C px 343 -5.644292 14 H s
130 -5.110001 5 C s 161 -4.450949 6 C py
Vector 57 Occ=0.000000D+00 E= 8.666137D-02
MO Center= -1.3D-01, 1.0D+00, 5.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.237640 2 C s 159 -8.494556 6 C s
101 6.181228 4 C s 75 -5.228406 3 C pz
72 -4.615544 3 C s 333 -3.957880 13 H s
74 -3.857017 3 C py 132 -3.732777 5 C py
133 -3.186130 5 C pz 103 3.007118 4 C py
Vector 58 Occ=0.000000D+00 E= 9.555356D-02
MO Center= -2.8D-01, -8.9D-01, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.453919 2 C s 219 6.301879 8 C py
306 -4.137772 11 C py 275 3.752606 10 C s
75 -3.663249 3 C pz 373 3.556200 17 H s
133 -3.427993 5 C pz 383 -3.226823 18 H s
393 -3.199023 19 H s 130 -2.918112 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011460D-01
MO Center= 4.0D-01, -3.7D-01, -2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.839501 2 C s 219 5.530337 8 C py
159 -3.392106 6 C s 275 3.253117 10 C s
306 -3.258732 11 C py 131 2.840156 5 C px
343 -2.798738 14 H s 160 -2.748357 6 C px
133 -2.454548 5 C pz 75 -2.318984 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.059635D-01
MO Center= -1.1D-01, -6.7D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.446807 2 C s 75 -9.920610 3 C pz
159 -9.249658 6 C s 275 -7.892891 10 C s
133 -7.609820 5 C pz 130 -6.964753 5 C s
393 -6.667111 19 H s 73 5.998375 3 C px
162 5.287335 6 C pz 307 5.148388 11 C pz
Vector 61 Occ=0.000000D+00 E= 1.122722D-01
MO Center= 5.9D-01, 9.5D-01, -8.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.088163 2 C s 72 -13.158362 3 C s
159 -12.365720 6 C s 132 -6.159347 5 C py
343 5.710526 14 H s 101 5.407449 4 C s
75 -4.876561 3 C pz 46 -4.513439 2 C pz
74 -4.069209 3 C py 161 -4.058988 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142388D-01
MO Center= -9.3D-01, -1.6D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.232257 3 C s 275 9.170462 10 C s
307 6.086345 11 C pz 393 -5.947255 19 H s
130 -4.913802 5 C s 306 -4.639759 11 C py
305 -4.261210 11 C px 323 -3.894127 12 H s
74 3.157884 3 C py 75 -2.869450 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.187603D-01
MO Center= 4.1D-01, 6.3D-01, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.907846 3 C s 130 -9.680876 5 C s
159 7.846200 6 C s 275 7.572524 10 C s
43 -6.978254 2 C s 101 -6.055677 4 C s
74 5.519943 3 C py 103 3.575237 4 C py
104 -3.520629 4 C pz 343 -3.405012 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259251D-01
MO Center= -5.9D-02, -1.6D+00, -5.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.323007 3 C s 43 -16.428576 2 C s
130 -14.210518 5 C s 159 13.216425 6 C s
275 -11.552047 10 C s 219 -8.915614 8 C py
101 -7.979550 4 C s 162 5.991115 6 C pz
74 5.605003 3 C py 161 5.130580 6 C py
Vector 65 Occ=0.000000D+00 E= 1.281918D-01
MO Center= -2.4D-01, -9.0D-01, -2.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.333858 2 C s 159 -8.106493 6 C s
275 -5.699012 10 C s 75 -4.497754 3 C pz
72 -4.224341 3 C s 101 4.225563 4 C s
306 -4.108519 11 C py 219 4.002282 8 C py
73 3.975608 3 C px 161 -3.244173 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314923D-01
MO Center= -2.5D-01, 3.3D-01, 4.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.172623 3 C s 130 -7.215046 5 C s
43 4.377949 2 C s 104 -4.059102 4 C pz
323 -4.038458 12 H s 74 3.523251 3 C py
363 3.212940 16 H s 219 2.869103 8 C py
131 2.819269 5 C px 277 2.480812 10 C py
Vector 67 Occ=0.000000D+00 E= 1.396337D-01
MO Center= -1.0D-01, -1.2D+00, -1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 6.240215 16 H s 277 4.496937 10 C py
74 -3.560058 3 C py 373 -3.229199 17 H s
383 -2.737152 18 H s 162 2.521171 6 C pz
306 2.437649 11 C py 72 -2.274497 3 C s
159 -2.224571 6 C s 275 2.220095 10 C s
Vector 68 Occ=0.000000D+00 E= 1.404442D-01
MO Center= -5.1D-01, -3.5D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.129875 3 C s 43 -12.104163 2 C s
159 10.314705 6 C s 101 -6.854717 4 C s
130 -5.832565 5 C s 74 5.484210 3 C py
75 5.214656 3 C pz 46 4.683330 2 C pz
220 4.339825 8 C pz 161 4.052547 6 C py
Vector 69 Occ=0.000000D+00 E= 1.453760D-01
MO Center= -5.3D-01, 2.5D-01, 6.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.873285 2 C s 159 -10.921692 6 C s
132 -8.246951 5 C py 73 7.883154 3 C px
75 -7.787495 3 C pz 104 -7.738286 4 C pz
130 -7.467715 5 C s 46 -7.166863 2 C pz
323 6.282979 12 H s 101 6.236229 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492777D-01
MO Center= -2.9D-01, 3.4D-01, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.180969 3 C s 130 -6.577581 5 C s
104 -5.337905 4 C pz 101 -4.990984 4 C s
103 -4.981794 4 C py 159 4.849172 6 C s
275 -4.826150 10 C s 323 4.844015 12 H s
43 -4.212912 2 C s 102 4.115718 4 C px
Vector 71 Occ=0.000000D+00 E= 1.508071D-01
MO Center= 5.1D-01, 1.4D+00, -7.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.029320 2 C s 159 -9.262051 6 C s
103 9.036259 4 C py 132 -8.730691 5 C py
333 -8.639995 13 H s 75 -7.792329 3 C pz
101 7.323905 4 C s 130 -6.838030 5 C s
343 5.990564 14 H s 102 5.891066 4 C px
Vector 72 Occ=0.000000D+00 E= 1.603903D-01
MO Center= -3.8D-02, 4.0D-01, -4.6D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.388291 14 H s 132 -7.225551 5 C py
133 5.572193 5 C pz 162 -5.369375 6 C pz
220 4.966751 8 C pz 103 4.304190 4 C py
393 -4.225699 19 H s 323 3.589020 12 H s
333 -3.526408 13 H s 353 -2.921375 15 H s
Vector 73 Occ=0.000000D+00 E= 1.633928D-01
MO Center= 4.4D-01, -4.5D-01, -6.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.863162 2 C s 159 -11.449512 6 C s
75 -10.947736 3 C pz 72 -9.011263 3 C s
101 7.591243 4 C s 133 -5.456155 5 C pz
307 5.309731 11 C pz 393 -4.981072 19 H s
219 -3.895876 8 C py 46 -3.732865 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.645739D-01
MO Center= -2.9D-01, -7.8D-01, 4.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.340194 3 C s 130 -24.796329 5 C s
101 -12.239333 4 C s 43 -11.507333 2 C s
104 -11.126868 4 C pz 159 10.671311 6 C s
74 10.167951 3 C py 393 -7.947035 19 H s
102 6.337203 4 C px 161 5.316564 6 C py
Vector 75 Occ=0.000000D+00 E= 1.707472D-01
MO Center= 3.5D-01, -5.5D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.258029 3 C s 130 -6.537506 5 C s
103 5.280223 4 C py 43 -5.082926 2 C s
333 -4.265888 13 H s 306 3.798801 11 C py
343 3.442195 14 H s 307 3.358358 11 C pz
132 -3.157452 5 C py 45 2.965805 2 C py
Vector 76 Occ=0.000000D+00 E= 1.811561D-01
MO Center= -1.8D-01, 5.7D-01, 3.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.028862 2 C s 333 6.135719 13 H s
103 -5.569175 4 C py 133 -4.889582 5 C pz
74 4.552560 3 C py 130 -4.572330 5 C s
305 4.494611 11 C px 45 -4.312878 2 C py
218 -4.093117 8 C px 306 -3.994012 11 C py
Vector 77 Occ=0.000000D+00 E= 1.818479D-01
MO Center= 2.6D-01, -1.0D+00, -9.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -22.550853 5 C s 43 20.863291 2 C s
72 15.571534 3 C s 104 -15.501762 4 C pz
75 -13.714327 3 C pz 159 -10.718067 6 C s
102 9.002036 4 C px 132 -8.179238 5 C py
73 7.757189 3 C px 133 -6.577275 5 C pz
Vector 78 Occ=0.000000D+00 E= 1.932299D-01
MO Center= 1.5D-01, 2.3D-01, -3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.253676 2 C s 72 -19.469789 3 C s
159 -15.593788 6 C s 101 9.702284 4 C s
46 -6.408606 2 C pz 130 5.558633 5 C s
74 -5.407773 3 C py 73 5.022754 3 C px
131 4.707048 5 C px 132 -4.210166 5 C py
Vector 79 Occ=0.000000D+00 E= 1.976769D-01
MO Center= -7.3D-02, -1.3D-01, 6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.354005 2 C s 130 -12.386467 5 C s
73 10.426038 3 C px 75 -10.457259 3 C pz
159 -9.972032 6 C s 131 7.769896 5 C px
161 -7.186959 6 C py 104 -6.993575 4 C pz
133 -6.490503 5 C pz 306 -6.203917 11 C py
Vector 80 Occ=0.000000D+00 E= 2.020508D-01
MO Center= 2.5D-01, 1.4D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 45.444933 3 C s 130 -33.251744 5 C s
104 -15.315301 4 C pz 101 -13.678184 4 C s
159 10.690011 6 C s 43 -9.839874 2 C s
74 9.568208 3 C py 102 8.826378 4 C px
161 7.427541 6 C py 132 -5.280289 5 C py
Vector 81 Occ=0.000000D+00 E= 2.071775D-01
MO Center= 5.5D-01, -8.7D-01, -9.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.228218 3 C s 130 -33.032548 5 C s
133 -14.424993 5 C pz 219 13.610941 8 C py
74 13.174196 3 C py 75 -12.786054 3 C pz
101 -10.993715 4 C s 104 -10.909391 4 C pz
162 10.630266 6 C pz 102 9.409416 4 C px
Vector 82 Occ=0.000000D+00 E= 2.249131D-01
MO Center= -2.9D-01, -4.3D-01, -2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.745450 2 C s 159 -16.001505 6 C s
72 -11.922897 3 C s 132 -9.855068 5 C py
104 -8.204781 4 C pz 219 -8.230065 8 C py
46 -7.448011 2 C pz 162 6.243153 6 C pz
102 5.701457 4 C px 101 5.624045 4 C s
Vector 83 Occ=0.000000D+00 E= 2.350145D-01
MO Center= 4.3D-01, -4.4D-01, -2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.785576 3 C s 219 -12.602586 8 C py
275 -11.924181 10 C s 130 -8.916617 5 C s
73 7.217860 3 C px 220 -5.805856 8 C pz
75 -5.229290 3 C pz 104 -5.059570 4 C pz
213 4.418708 8 C s 217 4.194824 8 C s
Vector 84 Occ=0.000000D+00 E= 2.415994D-01
MO Center= 8.1D-02, 1.1D+00, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.573864 5 C s 72 47.222725 3 C s
104 -25.991503 4 C pz 75 -24.406859 3 C pz
43 19.451412 2 C s 102 18.035678 4 C px
133 -15.677295 5 C pz 132 -14.056419 5 C py
73 12.992556 3 C px 103 11.603097 4 C py
Vector 85 Occ=0.000000D+00 E= 2.458827D-01
MO Center= 4.4D-02, -9.5D-02, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.573793 3 C s 101 -14.721653 4 C s
130 -14.387042 5 C s 159 14.125880 6 C s
43 -13.328598 2 C s 275 10.747692 10 C s
74 10.165292 3 C py 219 8.681520 8 C py
75 7.522149 3 C pz 104 -7.092951 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.513377D-01
MO Center= 4.4D-01, -1.3D-01, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -26.454885 5 C s 72 24.441368 3 C s
104 -13.358415 4 C pz 75 -11.768722 3 C pz
132 -11.315466 5 C py 73 10.561073 3 C px
43 9.806801 2 C s 219 -9.392776 8 C py
133 -6.514041 5 C pz 102 6.292934 4 C px
Vector 87 Occ=0.000000D+00 E= 2.578347D-01
MO Center= 1.7D-01, 2.1D-01, 7.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.296532 5 C s 72 -16.281291 3 C s
104 13.192180 4 C pz 219 -10.809009 8 C py
306 8.983851 11 C py 43 -8.722766 2 C s
73 -6.208434 3 C px 74 -6.025538 3 C py
393 5.904359 19 H s 102 -5.690920 4 C px
Vector 88 Occ=0.000000D+00 E= 2.618416D-01
MO Center= 1.6D-01, 7.5D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 50.362746 2 C s 72 -44.733544 3 C s
159 -38.442693 6 C s 101 24.823066 4 C s
75 -18.713580 3 C pz 74 -16.009055 3 C py
161 -14.200082 6 C py 130 11.953270 5 C s
73 11.218447 3 C px 162 -10.845901 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.672378D-01
MO Center= -3.4D-01, 1.8D-01, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 61.140472 2 C s 159 -41.509229 6 C s
72 -28.435316 3 C s 75 -27.052115 3 C pz
101 23.601815 4 C s 132 -18.881535 5 C py
73 15.654147 3 C px 275 10.483792 10 C s
104 -10.340068 4 C pz 74 -10.013497 3 C py
Vector 90 Occ=0.000000D+00 E= 2.724783D-01
MO Center= -2.4D-01, 5.8D-01, 6.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.348849 3 C s 130 -17.907476 5 C s
133 -8.741911 5 C pz 75 -7.888639 3 C pz
275 7.481626 10 C s 307 7.283665 11 C pz
104 -6.708236 4 C pz 162 6.458042 6 C pz
101 -6.145567 4 C s 220 -5.345459 8 C pz
Vector 91 Occ=0.000000D+00 E= 2.770182D-01
MO Center= 7.1D-01, 2.5D-02, -8.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.988358 2 C s 159 -28.664405 6 C s
75 -21.457983 3 C pz 133 -15.094519 5 C pz
101 13.355796 4 C s 73 12.993507 3 C px
72 -11.593916 3 C s 130 -10.737319 5 C s
104 -9.868465 4 C pz 131 9.532385 5 C px
Vector 92 Occ=0.000000D+00 E= 2.877312D-01
MO Center= 7.4D-03, -1.3D-01, -8.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.184127 3 C s 130 -22.470617 5 C s
275 -17.716851 10 C s 104 -12.784513 4 C pz
219 -10.328258 8 C py 102 8.133457 4 C px
132 -7.312332 5 C py 75 -6.950366 3 C pz
133 -6.536451 5 C pz 307 5.769628 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901467D-01
MO Center= -1.9D-01, 2.5D-01, 7.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.873247 2 C s 130 -19.049326 5 C s
75 -14.938618 3 C pz 275 -13.780483 10 C s
72 13.391855 3 C s 132 -12.067417 5 C py
104 -11.444766 4 C pz 159 -10.272474 6 C s
73 9.011221 3 C px 102 7.271508 4 C px
Vector 94 Occ=0.000000D+00 E= 2.937902D-01
MO Center= 2.4D-02, 6.9D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.600098 3 C s 75 -11.356077 3 C pz
307 10.593357 11 C pz 130 -10.388160 5 C s
220 -10.440061 8 C pz 219 -10.248023 8 C py
133 -7.837948 5 C pz 73 6.502177 3 C px
104 -6.460466 4 C pz 162 5.964747 6 C pz
Vector 95 Occ=0.000000D+00 E= 3.045401D-01
MO Center= -6.6D-02, 6.2D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 40.726424 5 C s 43 -28.386820 2 C s
72 -25.996192 3 C s 104 25.186660 4 C pz
75 22.664968 3 C pz 132 21.209242 5 C py
159 16.573399 6 C s 102 -16.113144 4 C px
73 -13.254010 3 C px 46 9.592038 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.141753D-01
MO Center= -3.2D-01, -1.3D+00, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.210981 3 C s 43 -12.437423 2 C s
130 -10.501247 5 C s 159 10.223220 6 C s
101 -8.436430 4 C s 74 7.055370 3 C py
275 5.707237 10 C s 161 4.693260 6 C py
46 3.822561 2 C pz 160 -3.788056 6 C px
Vector 97 Occ=0.000000D+00 E= 3.230209D-01
MO Center= -5.1D-02, -3.8D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.769582 3 C s 130 -33.180963 5 C s
43 -21.416366 2 C s 159 20.129500 6 C s
101 -17.876614 4 C s 104 -15.197629 4 C pz
74 13.545403 3 C py 161 10.081847 6 C py
102 9.736175 4 C px 219 -6.818911 8 C py
Vector 98 Occ=0.000000D+00 E= 3.295179D-01
MO Center= -2.1D-01, 6.0D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -30.707990 5 C s 72 29.790318 3 C s
43 20.114796 2 C s 104 -15.087498 4 C pz
75 -14.294525 3 C pz 133 -13.640554 5 C pz
74 11.590548 3 C py 102 9.532703 4 C px
73 8.654927 3 C px 131 8.140699 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388939D-01
MO Center= 4.0D-01, 1.7D-02, 3.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -10.240122 5 C s 72 9.717057 3 C s
104 -6.236206 4 C pz 246 6.255032 9 O s
132 -5.736093 5 C py 101 -5.656811 4 C s
161 5.659378 6 C py 343 5.200030 14 H s
126 -5.155419 5 C s 219 -4.966272 8 C py
Vector 100 Occ=0.000000D+00 E= 3.493421D-01
MO Center= 3.9D-01, -3.4D-01, -4.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.838700 2 C s 72 -17.459133 3 C s
159 -17.200069 6 C s 74 -13.796145 3 C py
219 -11.805272 8 C py 101 11.010216 4 C s
132 -10.439100 5 C py 306 9.965932 11 C py
75 -6.489511 3 C pz 103 5.810015 4 C py
Vector 101 Occ=0.000000D+00 E= 3.573484D-01
MO Center= 6.2D-01, -3.0D-01, -8.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.422322 3 C s 43 -24.815779 2 C s
159 21.739243 6 C s 101 -13.482357 4 C s
75 12.384178 3 C pz 161 10.674410 6 C py
130 -10.477042 5 C s 103 10.199516 4 C py
74 9.706631 3 C py 246 7.994230 9 O s
Vector 102 Occ=0.000000D+00 E= 3.601829D-01
MO Center= -4.4D-01, 1.4D-02, 8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 40.154365 3 C s 130 -21.037691 5 C s
159 19.277659 6 C s 74 16.928191 3 C py
43 -16.317555 2 C s 101 -14.458075 4 C s
306 -11.297642 11 C py 104 -7.990417 4 C pz
393 -7.602514 19 H s 275 7.255100 10 C s
Vector 103 Occ=0.000000D+00 E= 3.635792D-01
MO Center= 1.1D-01, -1.8D-02, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.705036 2 C s 130 -11.286231 5 C s
104 -8.483364 4 C pz 132 -7.689662 5 C py
159 -6.299186 6 C s 75 -6.149568 3 C pz
103 6.106456 4 C py 72 5.570584 3 C s
102 5.594603 4 C px 188 -4.721339 7 O s
Vector 104 Occ=0.000000D+00 E= 3.658794D-01
MO Center= 1.9D-02, 1.2D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.298648 2 C s 159 -20.392696 6 C s
75 -12.802470 3 C pz 162 -10.318667 6 C pz
104 -10.062149 4 C pz 130 -9.236832 5 C s
72 -8.563363 3 C s 73 8.009759 3 C px
101 7.951518 4 C s 161 -7.703111 6 C py
Vector 105 Occ=0.000000D+00 E= 3.805660D-01
MO Center= 9.5D-02, 1.8D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.007273 5 C s 72 20.404843 3 C s
43 10.989717 2 C s 104 -8.397156 4 C pz
132 -7.939468 5 C py 74 7.730368 3 C py
75 -7.418745 3 C pz 188 6.955471 7 O s
14 -5.978643 1 O s 102 5.678525 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864307D-01
MO Center= -2.7D-01, 2.2D-01, 7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.219996 3 C s 130 -11.252005 5 C s
104 -5.966094 4 C pz 68 4.846359 3 C s
103 4.414972 4 C py 75 -4.391657 3 C pz
102 3.736508 4 C px 275 -3.564506 10 C s
132 -3.403216 5 C py 300 -3.417842 11 C s
Vector 107 Occ=0.000000D+00 E= 3.924313D-01
MO Center= 3.0D-01, -4.2D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.862437 3 C s 159 22.417798 6 C s
43 -21.701721 2 C s 101 -15.897184 4 C s
130 -15.415820 5 C s 74 13.370485 3 C py
219 8.942637 8 C py 275 8.839421 10 C s
75 7.749647 3 C pz 306 -7.073436 11 C py
Vector 108 Occ=0.000000D+00 E= 4.293136D-01
MO Center= -2.4D-01, -4.6D-01, 5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.748130 5 C s 72 -12.553330 3 C s
75 11.558424 3 C pz 43 -9.687092 2 C s
104 7.942412 4 C pz 159 7.453947 6 C s
73 -7.027223 3 C px 300 6.552554 11 C s
133 6.427043 5 C pz 102 -5.188024 4 C px
Vector 109 Occ=0.000000D+00 E= 4.371043D-01
MO Center= -6.4D-03, -7.8D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.903437 2 C s 159 -8.839407 6 C s
72 -7.287973 3 C s 75 -5.731937 3 C pz
39 -4.592489 2 C s 306 -4.440358 11 C py
101 3.986679 4 C s 219 3.972953 8 C py
300 3.883316 11 C s 188 3.830090 7 O s
Vector 110 Occ=0.000000D+00 E= 4.472737D-01
MO Center= 2.9D-01, -3.4D-01, -5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.593123 2 C s 159 -26.919421 6 C s
75 -20.323604 3 C pz 101 14.272934 4 C s
72 -12.842572 3 C s 73 11.860123 3 C px
74 -9.902132 3 C py 188 8.444016 7 O s
132 -8.268555 5 C py 133 -7.921502 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.608895D-01
MO Center= 2.5D-02, 1.2D+00, 5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.770229 5 C s 72 -12.808058 3 C s
75 6.765193 3 C pz 104 5.499058 4 C pz
300 4.701005 11 C s 219 -4.636491 8 C py
14 -4.408710 1 O s 275 -4.394339 10 C s
101 4.272433 4 C s 213 4.221277 8 C s
Vector 112 Occ=0.000000D+00 E= 4.670999D-01
MO Center= 9.7D-02, -1.5D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.593298 2 C s 300 6.524910 11 C s
159 -6.011995 6 C s 188 5.674656 7 O s
155 -5.606497 6 C s 130 -5.111751 5 C s
162 4.654891 6 C pz 97 -4.359773 4 C s
213 -4.333559 8 C s 75 -3.764627 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.810402D-01
MO Center= -5.2D-01, 9.9D-01, 7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.407054 3 C s 43 -15.937147 2 C s
159 13.048671 6 C s 130 -9.580504 5 C s
39 -7.533142 2 C s 101 -6.961455 4 C s
14 5.486990 1 O s 219 -5.271287 8 C py
126 5.138439 5 C s 188 -5.113659 7 O s
Vector 114 Occ=0.000000D+00 E= 4.834736D-01
MO Center= 1.4D-01, 6.0D-01, -2.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.480001 2 C s 97 -4.585252 4 C s
75 -4.485174 3 C pz 159 -4.420583 6 C s
219 -4.413500 8 C py 126 4.316059 5 C s
300 4.265921 11 C s 101 3.497680 4 C s
275 -3.240867 10 C s 220 -3.075702 8 C pz
Vector 115 Occ=0.000000D+00 E= 5.049827D-01
MO Center= -2.3D-01, 9.9D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 12.545505 3 C pz 97 12.571869 4 C s
130 12.098467 5 C s 43 -9.910647 2 C s
159 8.253811 6 C s 126 -8.134901 5 C s
73 -7.874501 3 C px 132 7.321824 5 C py
300 6.976433 11 C s 72 -5.839967 3 C s
center of mass
--------------
x = 0.05893439 y = 0.06734583 z = 0.08895409
moments of inertia (a.u.)
------------------
2951.676943849052 382.602066019270 675.657592151627
382.602066019270 1628.672784317160 -894.527442133361
675.657592151627 -894.527442133361 2141.073797810232
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.627221 -2.555439 -2.555439 5.738099
1 0 1 0 -0.867495 -0.612880 -0.612880 0.358265
1 0 0 1 -1.519277 -1.933778 -1.933778 2.348280
2 2 0 0 -47.812174 -135.488530 -135.488530 223.164885
2 1 1 0 5.395489 98.610792 98.610792 -191.826094
2 1 0 1 -1.833099 180.927398 180.927398 -363.687894
2 0 2 0 -51.925366 -500.312973 -500.312973 948.700580
2 0 1 1 -6.287145 -239.735046 -239.735046 473.182946
2 0 0 2 -46.013111 -355.722643 -355.722643 665.432174
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.520932 5.176654 4.738050 0.000160 -0.001604 -0.000277
2 C -2.304941 2.946374 4.276179 -0.000003 0.001024 0.000248
3 C -0.988505 1.896777 2.059705 -0.000472 -0.000304 -0.000169
4 C 0.151796 3.478498 0.277092 -0.000131 0.000647 -0.000474
5 C 1.396108 2.414762 -1.751810 0.000400 0.000219 0.000423
6 C 1.522646 -0.206938 -2.072019 -0.001142 -0.000591 0.000313
7 O 2.836298 -1.239092 -4.046607 -0.000214 -0.001348 0.000496
8 C 0.330717 -1.812984 -0.326106 0.002350 0.000555 -0.000050
9 O 0.297879 -4.388281 -0.389821 -0.003267 -0.000296 -0.000786
10 C 0.492227 -5.744128 -2.722905 0.001508 -0.000069 0.000457
11 C -0.883370 -0.712354 1.732391 0.000380 -0.000231 0.000647
12 H -3.128025 1.516757 5.564483 0.000019 0.000452 -0.000069
13 H 0.056142 5.501578 0.525136 -0.000132 -0.000171 0.000045
14 H 2.321949 3.610184 -3.134624 0.000054 0.000077 -0.000021
15 H 3.499242 0.099939 -5.087215 0.000289 0.001046 -0.000843
16 H -0.021509 -7.675904 -2.255351 0.000110 0.000121 0.000140
17 H 2.398429 -5.686681 -3.481988 -0.000032 0.000308 -0.000217
18 H -0.827552 -5.001475 -4.121013 -0.000059 -0.000008 -0.000123
19 H -1.766603 -1.960416 3.090724 0.000182 0.000171 0.000259
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.35 |
----------------------------------------
| WALL | 0.01 | 15.43 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -535.49129441 -4.5D-05 0.00164 0.00031 0.02913 0.10402 991.5
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.21066 -0.00164
2 Stretch 2 3 1.47292 -0.00021
3 Stretch 2 12 1.10761 -0.00036
4 Stretch 3 4 1.39805 0.00023
5 Stretch 3 11 1.39263 -0.00011
6 Stretch 4 5 1.37955 -0.00013
7 Stretch 4 13 1.07977 -0.00016
8 Stretch 5 6 1.39926 0.00041
9 Stretch 5 14 1.08428 0.00008
10 Stretch 6 7 1.36872 0.00042
11 Stretch 6 8 1.40489 -0.00066
12 Stretch 7 15 0.96353 0.00136
13 Stretch 8 9 1.36332 -0.00002
14 Stretch 8 11 1.39233 0.00030
15 Stretch 9 10 1.43165 -0.00029
16 Stretch 10 16 1.08633 -0.00011
17 Stretch 10 17 1.08618 0.00006
18 Stretch 10 18 1.09068 0.00012
19 Stretch 11 19 1.08227 -0.00001
20 Bend 1 2 3 124.96096 -0.00007
21 Bend 1 2 12 120.29524 -0.00012
22 Bend 2 3 4 121.04261 -0.00013
23 Bend 2 3 11 119.45852 0.00005
24 Bend 3 2 12 114.74380 0.00019
25 Bend 3 4 5 119.13326 -0.00016
26 Bend 3 4 13 119.42858 0.00001
27 Bend 3 11 8 122.03705 -0.00014
28 Bend 3 11 19 120.34163 -0.00005
29 Bend 4 3 11 119.49871 0.00008
30 Bend 4 5 6 121.44289 -0.00005
31 Bend 4 5 14 120.18819 0.00000
32 Bend 5 4 13 121.43557 0.00015
33 Bend 5 6 7 120.82444 0.00001
34 Bend 5 6 8 119.91221 0.00012
35 Bend 6 5 14 118.36599 0.00004
36 Bend 6 7 15 109.13235 -0.00007
37 Bend 6 8 9 126.45345 -0.00024
38 Bend 6 8 11 117.94443 0.00015
39 Bend 7 6 8 119.25265 -0.00012
40 Bend 8 9 10 121.42452 -0.00031
41 Bend 8 11 19 117.62067 0.00019
42 Bend 9 8 11 115.57026 0.00009
43 Bend 9 10 16 104.90439 -0.00009
44 Bend 9 10 17 111.81472 -0.00000
45 Bend 9 10 18 111.00197 0.00004
46 Bend 16 10 17 110.05790 0.00010
47 Bend 16 10 18 109.47027 0.00005
48 Bend 17 10 18 109.49478 -0.00010
49 Torsion 1 2 3 4 0.24236 0.00001
50 Torsion 1 2 3 11 -179.61320 -0.00004
51 Torsion 2 3 4 5 179.08217 -0.00008
52 Torsion 2 3 4 13 -0.34097 -0.00004
53 Torsion 2 3 11 8 179.91359 -0.00003
54 Torsion 2 3 11 19 0.21263 0.00001
55 Torsion 3 4 5 6 0.51677 0.00012
56 Torsion 3 4 5 14 -178.85036 0.00001
57 Torsion 3 11 8 6 1.47001 0.00009
58 Torsion 3 11 8 9 179.55036 0.00023
59 Torsion 4 3 2 12 -179.72612 0.00001
60 Torsion 4 3 11 8 0.05578 -0.00007
61 Torsion 4 3 11 19 -179.64518 -0.00003
62 Torsion 4 5 6 7 -177.75981 -0.00017
63 Torsion 4 5 6 8 1.04136 -0.00011
64 Torsion 5 4 3 11 -1.06233 -0.00003
65 Torsion 5 6 7 15 -2.63126 -0.00006
66 Torsion 5 6 8 9 -179.84228 -0.00017
67 Torsion 5 6 8 11 -1.99524 -0.00000
68 Torsion 6 5 4 13 179.92791 0.00008
69 Torsion 6 8 9 10 -28.00740 0.00089
70 Torsion 6 8 11 19 -178.82126 0.00006
71 Torsion 7 6 5 14 1.61851 -0.00006
72 Torsion 7 6 8 9 -1.02224 -0.00010
73 Torsion 7 6 8 11 176.82480 0.00006
74 Torsion 8 6 5 14 -179.58032 0.00001
75 Torsion 8 6 7 15 178.55976 -0.00013
76 Torsion 8 9 10 16 -167.19242 -0.00016
77 Torsion 8 9 10 17 73.54441 -0.00022
78 Torsion 8 9 10 18 -49.05117 -0.00013
79 Torsion 9 8 11 19 -0.74091 0.00020
80 Torsion 10 9 8 11 154.10102 0.00073
81 Torsion 11 3 2 12 0.41832 -0.00004
82 Torsion 11 3 4 13 179.51453 0.00001
83 Torsion 13 4 5 14 0.56078 -0.00003
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.9D-05 step= 1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.27125E-07
Largest S eigenvalue : 8.40015E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.27D-07 1.59D-06 3.54D-06 6.01D-06 8.40D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 877.7
Time prior to 1st pass: 877.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4908163933 -1.12D+03 3.96D-04 2.82D-03 882.6
d= 0,ls=0.0,diis 2 -535.4913131039 -4.97D-04 2.31D-05 2.37D-05 887.6
d= 0,ls=0.0,diis 3 -535.4913179841 -4.88D-06 6.58D-06 6.99D-06 892.6
d= 0,ls=0.0,diis 4 -535.4913183109 -3.27D-07 3.36D-06 4.15D-06 897.5
Total DFT energy = -535.491318310893
One electron energy = -1881.031195087987
Coulomb energy = 836.427691743224
Exchange-Corr. energy = -72.237578269529
Nuclear repulsion energy = 581.349763303399
Numeric. integr. density = 79.999988615404
Total iterative time = 19.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019321D+01
MO Center= -2.5D-01, 1.4D+00, 6.6D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.416813 3 C s 88 -0.379831 4 C s
60 0.333795 3 C s 89 -0.304228 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097339D+00
MO Center= 1.2D+00, -6.8D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.465921 7 O s 184 0.319069 7 O s
238 0.185110 9 O s 176 -0.158104 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071018D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.468829 9 O s 242 0.325014 9 O s
180 -0.203384 7 O s 184 -0.165017 7 O s
213 0.158542 8 C s 234 -0.158326 9 O s
Vector 14 Occ=2.000000D+00 E=-1.047011D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483184 1 O s 10 0.315230 1 O s
35 0.215147 2 C s 2 -0.164860 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780067D-01
MO Center= 8.3D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221752 3 C s 296 0.216856 11 C s
93 0.209370 4 C s 122 0.198328 5 C s
151 0.173764 6 C s 209 0.172927 8 C s
Vector 16 Occ=2.000000D+00 E=-7.805103D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.261779 8 C s 93 -0.237374 4 C s
122 -0.198738 5 C s 267 -0.193485 10 C s
296 0.173692 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783066D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.269492 3 C s 151 -0.248908 6 C s
122 -0.214019 5 C s 296 0.179244 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112474D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332124 10 C s 93 -0.170380 4 C s
151 0.156974 6 C s
Vector 19 Occ=2.000000D+00 E=-6.670161D-01
MO Center= 6.6D-02, -7.4D-02, 1.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218734 11 C s 35 0.201668 2 C s
151 0.174442 6 C s
Vector 20 Occ=2.000000D+00 E=-6.444840D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229673 4 C s 35 -0.188752 2 C s
122 -0.188056 5 C s
Vector 21 Occ=2.000000D+00 E=-5.804953D-01
MO Center= -1.6D-01, -2.8D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223520 2 C s 209 0.170944 8 C s
Vector 22 Occ=2.000000D+00 E=-5.744292D-01
MO Center= 6.8D-01, -5.1D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194948 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343000D-01
MO Center= -9.4D-02, 8.8D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121663 9 O py 38 0.120670 2 C pz
321 0.111215 12 H s
Vector 24 Occ=2.000000D+00 E=-5.088273D-01
MO Center= -1.5D-02, -5.1D-01, 4.9D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.162943 9 O py
Vector 25 Occ=2.000000D+00 E=-4.912559D-01
MO Center= -7.7D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191596 3 C s 130 -0.154768 5 C s
Vector 26 Occ=2.000000D+00 E=-4.814919D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181409 9 O px 268 0.181208 10 C px
243 0.156861 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594320D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139007 6 C s 299 0.137395 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501641D-01
MO Center= -1.2D-01, 3.9D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.126571 7 O py 298 0.119826 11 C py
8 0.118526 1 O py 391 -0.116289 19 H s
10 0.114801 1 O s
Vector 29 Occ=2.000000D+00 E=-4.448968D-01
MO Center= 3.5D-02, -7.2D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.142609 10 C py
Vector 30 Occ=2.000000D+00 E=-4.342273D-01
MO Center= 4.8D-01, -3.7D-01, -8.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192502 7 O px 185 0.168349 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216591D-01
MO Center= -7.9D-02, 1.2D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190781 1 O py 72 -0.180908 3 C s
182 -0.164140 7 O py
Vector 32 Occ=2.000000D+00 E=-4.066149D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219466 1 O px 36 0.188453 2 C px
11 0.182246 1 O px
Vector 33 Occ=2.000000D+00 E=-3.956206D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194591 7 O py 186 0.160426 7 O py
96 -0.150937 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.856282D-01
MO Center= 2.6D-03, 2.5D-01, 2.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184248 4 C py 66 -0.155940 3 C py
Vector 35 Occ=2.000000D+00 E=-3.704128D-01
MO Center= 1.4D-01, -7.1D-01, -3.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.148337 7 O px 185 0.137741 7 O px
Vector 36 Occ=2.000000D+00 E=-3.436605D-01
MO Center= 1.2D-01, -6.7D-01, -2.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.190949 9 O pz 245 0.176978 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.269366D-01
MO Center= 2.0D-01, -1.0D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252537 9 O px 243 0.238442 9 O px
235 0.173915 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660397D-01
MO Center= 7.3D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188797 5 C px 297 -0.179110 11 C px
127 0.167192 5 C px 301 -0.156674 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620095D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325325 1 O pz 13 0.303049 1 O pz
5 0.225254 1 O pz 43 0.203863 2 C s
7 -0.179902 1 O px 11 -0.167667 1 O px
322 -0.164729 12 H s
Vector 40 Occ=2.000000D+00 E=-2.356659D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207456 9 O px 243 0.203729 9 O px
210 -0.161920 8 C px 214 -0.157322 8 C px
Vector 41 Occ=0.000000D+00 E=-6.729294D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274657 2 C px 156 0.208788 6 C px
11 -0.201791 1 O px 36 0.202582 2 C px
102 -0.190550 4 C px 7 -0.186352 1 O px
73 0.184905 3 C px 42 0.166631 2 C pz
152 0.156394 6 C px 158 0.152869 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.004657D-02
MO Center= 1.6D-01, 4.6D-01, -4.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.520786 8 C py 305 -0.475743 11 C px
275 0.455515 10 C s 131 -0.432334 5 C px
220 0.423378 8 C pz 218 0.341252 8 C px
102 0.336072 4 C px 307 -0.315881 11 C pz
133 -0.298941 5 C pz 127 -0.280621 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471645D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718240 14 H s 275 -1.555870 10 C s
43 -1.113791 2 C s 353 1.088199 15 H s
133 1.079768 5 C pz 75 0.921073 3 C pz
131 -0.782318 5 C px 219 -0.696967 8 C py
383 0.572761 18 H s 73 -0.559347 3 C px
Vector 44 Occ=0.000000D+00 E=-3.123405D-03
MO Center= -1.7D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.226701 10 C s 43 1.869058 2 C s
393 -1.619346 19 H s 383 -1.484604 18 H s
130 -1.384367 5 C s 363 -1.389061 16 H s
343 1.127544 14 H s 75 -1.087050 3 C pz
306 -1.053865 11 C py 307 1.050532 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.521863D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.512873 3 C s 343 -2.388218 14 H s
43 2.362920 2 C s 133 -2.061567 5 C pz
393 -2.005559 19 H s 323 -1.961969 12 H s
75 -1.701078 3 C pz 130 -1.426962 5 C s
306 -1.377988 11 C py 131 1.357780 5 C px
Vector 46 Occ=0.000000D+00 E= 1.497322D-02
MO Center= 3.5D-03, 3.2D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.265626 5 C s 275 2.242140 10 C s
333 -2.213281 13 H s 393 2.079756 19 H s
43 -1.887375 2 C s 343 -1.682130 14 H s
72 -1.634776 3 C s 306 1.546633 11 C py
103 1.474129 4 C py 383 -1.240709 18 H s
Vector 47 Occ=0.000000D+00 E= 2.314604D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.453176 3 C s 130 -2.380609 5 C s
383 -2.391814 18 H s 363 2.156148 16 H s
275 -1.700522 10 C s 373 1.552246 17 H s
219 -1.215547 8 C py 75 -1.160560 3 C pz
102 0.950439 4 C px 104 -0.894702 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.725570D-02
MO Center= -3.0D-01, -1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.535895 3 C s 130 -5.291893 5 C s
323 2.869413 12 H s 43 -2.459670 2 C s
104 -2.455523 4 C pz 101 -2.199577 4 C s
162 1.840374 6 C pz 393 -1.780639 19 H s
74 1.418237 3 C py 159 1.400739 6 C s
Vector 49 Occ=0.000000D+00 E= 2.923802D-02
MO Center= 1.7D-01, -9.2D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.081876 5 C s 43 3.001611 2 C s
363 2.989197 16 H s 333 -2.719486 13 H s
103 2.693857 4 C py 275 2.603623 10 C s
159 -2.331874 6 C s 277 1.932888 10 C py
393 1.834438 19 H s 373 -1.795461 17 H s
Vector 50 Occ=0.000000D+00 E= 3.766036D-02
MO Center= -5.8D-02, -6.6D-01, -7.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.142528 2 C s 383 2.367124 18 H s
159 -2.343426 6 C s 75 -2.009059 3 C pz
373 -1.989097 17 H s 333 -1.730641 13 H s
72 -1.552601 3 C s 101 1.452149 4 C s
132 -1.221336 5 C py 103 1.204316 4 C py
Vector 51 Occ=0.000000D+00 E= 4.836943D-02
MO Center= -8.7D-02, -2.1D-01, 4.9D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.098625 3 C s 343 -3.600185 14 H s
393 -3.448795 19 H s 130 -3.251481 5 C s
363 3.176443 16 H s 373 -2.749614 17 H s
333 2.734313 13 H s 133 -2.444380 5 C pz
307 2.111864 11 C pz 103 -2.040681 4 C py
Vector 52 Occ=0.000000D+00 E= 5.672150D-02
MO Center= 1.0D-01, 5.0D-01, 2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.103406 14 H s 333 -4.252640 13 H s
132 -3.739221 5 C py 219 -3.000856 8 C py
101 2.768857 4 C s 393 -2.759391 19 H s
103 2.728631 4 C py 323 2.675976 12 H s
74 -2.224106 3 C py 353 -2.181327 15 H s
Vector 53 Occ=0.000000D+00 E= 6.021408D-02
MO Center= -9.9D-03, 3.8D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.806528 3 C s 130 -4.498130 5 C s
343 3.180249 14 H s 393 -2.942659 19 H s
333 -2.383545 13 H s 104 -2.358797 4 C pz
323 2.211734 12 H s 73 2.178285 3 C px
373 2.050309 17 H s 103 2.002772 4 C py
Vector 54 Occ=0.000000D+00 E= 6.685432D-02
MO Center= 5.3D-01, -8.4D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.349394 3 C s 43 -8.256634 2 C s
130 -6.154832 5 C s 101 -5.860537 4 C s
159 5.789984 6 C s 74 3.623755 3 C py
161 2.423490 6 C py 275 2.225045 10 C s
73 -1.972046 3 C px 46 1.854233 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.102236D-02
MO Center= -8.1D-01, 4.5D-02, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.586130 3 C s 130 -8.494297 5 C s
101 -3.524174 4 C s 43 -3.158489 2 C s
104 -2.882655 4 C pz 75 -2.775023 3 C pz
159 2.360718 6 C s 307 2.367647 11 C pz
393 -2.315858 19 H s 102 2.241309 4 C px
Vector 56 Occ=0.000000D+00 E= 8.430329D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.322020 2 C s 75 -11.083678 3 C pz
159 -9.576328 6 C s 133 -8.587407 5 C pz
73 6.994941 3 C px 101 6.212060 4 C s
343 -5.636845 14 H s 131 5.542225 5 C px
130 -5.035670 5 C s 161 -4.427381 6 C py
Vector 57 Occ=0.000000D+00 E= 8.667332D-02
MO Center= -7.2D-02, 1.0D+00, 5.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.643332 2 C s 159 -8.773368 6 C s
101 6.438932 4 C s 75 -5.440300 3 C pz
72 -4.741413 3 C s 74 -3.964952 3 C py
333 -3.952420 13 H s 132 -3.852524 5 C py
133 -3.396433 5 C pz 103 3.022199 4 C py
Vector 58 Occ=0.000000D+00 E= 9.593118D-02
MO Center= -2.7D-01, -9.1D-01, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.690500 2 C s 219 6.412945 8 C py
306 -4.153938 11 C py 275 3.871264 10 C s
75 -3.709908 3 C pz 373 3.615667 17 H s
133 -3.410958 5 C pz 383 -3.248078 18 H s
393 -3.138590 19 H s 130 -2.941177 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011171D-01
MO Center= 3.7D-01, -3.7D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.723967 2 C s 219 5.378786 8 C py
159 -3.329936 6 C s 275 3.144632 10 C s
306 -3.123161 11 C py 131 2.936197 5 C px
343 -2.902035 14 H s 160 -2.819357 6 C px
133 -2.639724 5 C pz 75 -2.425919 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054852D-01
MO Center= -1.3D-01, -6.2D-01, -4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.106533 2 C s 75 -9.490217 3 C pz
159 -9.082308 6 C s 133 -7.421213 5 C pz
275 -7.361248 10 C s 393 -6.557400 19 H s
130 -6.235593 5 C s 73 5.726473 3 C px
162 5.167801 6 C pz 101 5.039459 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122856D-01
MO Center= 5.9D-01, 1.0D+00, -7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.066535 2 C s 72 -13.498873 3 C s
159 -12.525933 6 C s 132 -6.238171 5 C py
343 5.755562 14 H s 101 5.478459 4 C s
46 -4.660941 2 C pz 75 -4.668522 3 C pz
74 -4.219568 3 C py 161 -4.044589 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142460D-01
MO Center= -9.5D-01, -1.7D+00, 9.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.925531 10 C s 72 8.838389 3 C s
307 6.224415 11 C pz 393 -6.152930 19 H s
130 -5.275111 5 C s 306 -4.725069 11 C py
305 -4.369055 11 C px 323 -3.777521 12 H s
75 -3.308041 3 C pz 74 3.000065 3 C py
Vector 63 Occ=0.000000D+00 E= 1.189083D-01
MO Center= 4.0D-01, 6.1D-01, -9.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.103777 3 C s 130 -10.238578 5 C s
159 7.570890 6 C s 275 6.924023 10 C s
43 -6.388871 2 C s 101 -5.851868 4 C s
74 5.624028 3 C py 104 -3.809598 4 C pz
103 3.534121 4 C py 343 -3.398608 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259584D-01
MO Center= -2.6D-02, -1.7D+00, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.523055 3 C s 43 -14.861421 2 C s
130 -14.689285 5 C s 159 12.184605 6 C s
275 -12.148747 10 C s 219 -8.729406 8 C py
101 -7.451287 4 C s 162 5.959551 6 C pz
74 5.625819 3 C py 307 4.928276 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280483D-01
MO Center= -2.9D-01, -9.0D-01, -2.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.726098 2 C s 159 -9.210725 6 C s
72 -5.928735 3 C s 275 -5.673412 10 C s
101 5.026466 4 C s 75 -4.830314 3 C pz
73 4.247927 3 C px 219 4.260900 8 C py
306 -4.219491 11 C py 161 -3.722397 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314721D-01
MO Center= -2.2D-01, 3.6D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.810929 3 C s 130 -6.457709 5 C s
43 4.510461 2 C s 323 -3.940526 12 H s
104 -3.789519 4 C pz 363 3.347973 16 H s
74 3.284877 3 C py 219 3.287791 8 C py
277 2.809782 10 C py 131 2.668544 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395793D-01
MO Center= -4.1D-02, -9.5D-01, 1.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.493042 16 H s 277 4.146807 10 C py
373 -3.405042 17 H s 275 2.845484 10 C s
306 2.350025 11 C py 74 -2.336563 3 C py
305 -2.334901 11 C px 383 -2.126114 18 H s
162 2.109984 6 C pz 218 1.884688 8 C px
Vector 68 Occ=0.000000D+00 E= 1.405429D-01
MO Center= -5.4D-01, -4.7D-01, 7.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.367235 3 C s 43 -13.014031 2 C s
159 11.519944 6 C s 101 -7.298290 4 C s
74 6.504331 3 C py 130 -6.184638 5 C s
75 5.558361 3 C pz 46 5.192681 2 C pz
220 4.276333 8 C pz 161 4.253308 6 C py
Vector 69 Occ=0.000000D+00 E= 1.454649D-01
MO Center= -5.1D-01, 3.2D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.375952 2 C s 159 -10.660826 6 C s
132 -8.382938 5 C py 73 7.849766 3 C px
104 -7.591073 4 C pz 75 -7.485814 3 C pz
130 -7.187142 5 C s 46 -6.914232 2 C pz
101 6.204325 4 C s 323 6.150008 12 H s
Vector 70 Occ=0.000000D+00 E= 1.492553D-01
MO Center= -2.8D-01, 2.3D-01, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.886484 3 C s 130 -6.815445 5 C s
104 -5.602681 4 C pz 275 -4.989949 10 C s
323 4.885697 12 H s 101 -4.616397 4 C s
103 -4.638608 4 C py 159 4.441512 6 C s
102 4.243021 4 C px 393 -3.786330 19 H s
Vector 71 Occ=0.000000D+00 E= 1.506037D-01
MO Center= 4.8D-01, 1.3D+00, -4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.300603 2 C s 159 -9.515569 6 C s
103 8.974843 4 C py 333 -8.695589 13 H s
132 -8.625364 5 C py 75 -7.884489 3 C pz
101 7.582535 4 C s 130 -6.531623 5 C s
102 5.842269 4 C px 343 5.736600 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602992D-01
MO Center= 4.7D-02, 5.5D-01, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.504990 14 H s 132 -7.111275 5 C py
133 5.849594 5 C pz 162 -5.867872 6 C pz
72 -4.932024 3 C s 220 4.770415 8 C pz
103 4.495487 4 C py 333 -3.736388 13 H s
353 -3.085563 15 H s 393 -3.000585 19 H s
Vector 73 Occ=0.000000D+00 E= 1.639491D-01
MO Center= 4.9D-01, -1.3D-01, 9.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -18.155808 3 C s 43 17.082018 2 C s
159 -14.290835 6 C s 101 10.886931 4 C s
75 -10.338968 3 C pz 130 8.544522 5 C s
74 -5.746441 3 C py 133 -4.460907 5 C pz
219 -4.269225 8 C py 44 3.963954 2 C px
Vector 74 Occ=0.000000D+00 E= 1.641898D-01
MO Center= -4.7D-01, -1.1D+00, 5.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.053047 3 C s 130 -23.552093 5 C s
104 -10.862681 4 C pz 101 -9.652987 4 C s
393 -9.405664 19 H s 74 9.084854 3 C py
43 -7.347627 2 C s 102 7.195005 4 C px
159 7.185029 6 C s 323 5.851340 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708594D-01
MO Center= 3.5D-01, -5.7D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.871312 3 C s 130 -5.676965 5 C s
103 5.217704 4 C py 43 -4.768331 2 C s
333 -4.320445 13 H s 306 3.737920 11 C py
343 3.523365 14 H s 307 3.452165 11 C pz
132 -3.212365 5 C py 45 2.942620 2 C py
Vector 76 Occ=0.000000D+00 E= 1.811093D-01
MO Center= -4.6D-01, 5.2D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.345959 2 C s 130 -10.897150 5 C s
72 7.738736 3 C s 75 -7.479476 3 C pz
133 -6.535494 5 C pz 102 6.472482 4 C px
104 -6.023834 4 C pz 159 -5.766350 6 C s
333 5.666656 13 H s 103 -4.664101 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824721D-01
MO Center= 5.4D-01, -1.0D+00, -9.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.982474 5 C s 43 -17.331122 2 C s
104 14.514444 4 C pz 72 -13.594615 3 C s
75 11.550056 3 C pz 159 9.282175 6 C s
132 8.240074 5 C py 73 -7.580582 3 C px
102 -7.183644 4 C px 218 -6.495626 8 C px
Vector 78 Occ=0.000000D+00 E= 1.927831D-01
MO Center= 1.6D-01, 1.7D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.998173 2 C s 72 -17.555562 3 C s
159 -15.231959 6 C s 101 9.200451 4 C s
46 -6.146494 2 C pz 73 5.461099 3 C px
131 5.058818 5 C px 74 -4.677957 3 C py
104 -4.508332 4 C pz 130 4.488053 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977974D-01
MO Center= -8.5D-02, -1.1D-02, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.467588 2 C s 75 -10.556257 3 C pz
159 -10.507335 6 C s 73 10.146920 3 C px
130 -10.035222 5 C s 161 -7.941830 6 C py
131 7.441556 5 C px 306 -6.544914 11 C py
133 -6.414063 5 C pz 104 -5.570548 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023769D-01
MO Center= 2.6D-01, 8.3D-02, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.741393 3 C s 130 -36.623963 5 C s
104 -16.612356 4 C pz 101 -13.906494 4 C s
74 10.935726 3 C py 159 9.946909 6 C s
102 9.543505 4 C px 43 -8.221701 2 C s
161 6.612313 6 C py 132 -5.469308 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072053D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.269978 3 C s 130 -32.003461 5 C s
133 -14.375887 5 C pz 219 13.544041 8 C py
74 12.875051 3 C py 75 -12.628039 3 C pz
104 -10.589054 4 C pz 162 10.606678 6 C pz
101 -10.342513 4 C s 102 9.370290 4 C px
Vector 82 Occ=0.000000D+00 E= 2.240220D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.469741 2 C s 159 -16.404577 6 C s
72 -11.365066 3 C s 132 -10.204096 5 C py
104 -8.735920 4 C pz 219 -8.683406 8 C py
46 -7.623729 2 C pz 162 6.140877 6 C pz
101 6.017859 4 C s 102 5.954961 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350167D-01
MO Center= 4.0D-01, -4.1D-01, 3.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.786368 3 C s 219 -12.203710 8 C py
275 -11.383548 10 C s 130 -9.306182 5 C s
73 6.762652 3 C px 220 -5.617964 8 C pz
104 -5.121064 4 C pz 75 -4.762066 3 C pz
213 4.475823 8 C s 217 4.236484 8 C s
Vector 84 Occ=0.000000D+00 E= 2.412311D-01
MO Center= 5.4D-02, 1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.242289 5 C s 72 47.541327 3 C s
104 -26.345784 4 C pz 75 -24.364397 3 C pz
43 19.229243 2 C s 102 18.478304 4 C px
133 -15.819329 5 C pz 132 -14.237576 5 C py
73 12.852243 3 C px 103 11.527665 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460481D-01
MO Center= 6.4D-02, -1.2D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.060031 3 C s 130 -15.173492 5 C s
101 -14.571389 4 C s 159 13.172670 6 C s
43 -12.087923 2 C s 275 11.480120 10 C s
74 9.969555 3 C py 219 8.541442 8 C py
104 -7.609827 4 C pz 75 7.173549 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.518329D-01
MO Center= 4.7D-01, -5.0D-02, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.845057 5 C s 72 -21.578890 3 C s
104 12.151363 4 C pz 75 11.767374 3 C pz
132 10.974921 5 C py 73 -10.912755 3 C px
219 10.466255 8 C py 43 -10.065412 2 C s
306 -7.026745 11 C py 159 6.909039 6 C s
Vector 87 Occ=0.000000D+00 E= 2.575190D-01
MO Center= 2.2D-01, 2.1D-01, 2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -17.836901 5 C s 72 17.290526 3 C s
104 -11.792229 4 C pz 219 10.817358 8 C py
306 -8.613821 11 C py 74 6.660168 3 C py
101 -6.437143 4 C s 393 -5.845040 19 H s
73 5.148137 3 C px 102 4.826701 4 C px
Vector 88 Occ=0.000000D+00 E= 2.618091D-01
MO Center= 1.6D-01, 7.0D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.254330 2 C s 72 -44.208687 3 C s
159 -39.110113 6 C s 101 25.121417 4 C s
75 -19.185506 3 C pz 74 -16.164254 3 C py
161 -14.608829 6 C py 130 11.850351 5 C s
73 11.568831 3 C px 162 -10.740030 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670977D-01
MO Center= -3.6D-01, 2.1D-01, 5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 60.248187 2 C s 159 -41.153985 6 C s
72 -28.816937 3 C s 75 -26.308894 3 C pz
101 23.893121 4 C s 132 -18.874195 5 C py
73 15.446557 3 C px 74 -10.256100 3 C py
275 10.093665 10 C s 104 -9.840091 4 C pz
Vector 90 Occ=0.000000D+00 E= 2.728481D-01
MO Center= -2.8D-01, 5.3D-01, 7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.863876 3 C s 130 -16.243351 5 C s
133 -8.142610 5 C pz 275 7.500356 10 C s
307 7.407921 11 C pz 75 -6.914071 3 C pz
162 6.820214 6 C pz 43 -5.923182 2 C s
101 -5.951300 4 C s 104 -5.638265 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.770772D-01
MO Center= 7.5D-01, 6.2D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.390791 2 C s 159 -29.415416 6 C s
75 -22.801156 3 C pz 133 -16.148426 5 C pz
73 13.921328 3 C px 101 13.540059 4 C s
130 -13.020713 5 C s 104 -11.434231 4 C pz
131 10.085735 5 C px 72 -9.053129 3 C s
Vector 92 Occ=0.000000D+00 E= 2.874783D-01
MO Center= -3.2D-02, -2.4D-01, -8.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.850701 3 C s 130 -24.290553 5 C s
275 -17.671498 10 C s 104 -13.752722 4 C pz
219 -10.059198 8 C py 102 8.692144 4 C px
132 -7.957728 5 C py 75 -7.127859 3 C pz
133 -6.368600 5 C pz 307 6.145374 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901765D-01
MO Center= -1.5D-01, 3.0D-01, 7.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.547447 2 C s 130 -19.643640 5 C s
75 -15.130425 3 C pz 72 14.260333 3 C s
275 -13.715047 10 C s 132 -12.253922 5 C py
104 -11.985954 4 C pz 159 -10.155331 6 C s
73 9.249281 3 C px 102 7.596056 4 C px
Vector 94 Occ=0.000000D+00 E= 2.934541D-01
MO Center= -2.2D-02, 7.5D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.779792 3 C s 307 10.416347 11 C pz
75 -10.347794 3 C pz 219 -10.166951 8 C py
220 -10.038908 8 C pz 130 -9.013856 5 C s
133 -7.538704 5 C pz 73 5.949538 3 C px
162 5.941105 6 C pz 104 -5.779898 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.044541D-01
MO Center= -3.6D-02, 6.3D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.373520 5 C s 43 -28.869749 2 C s
72 -26.305495 3 C s 104 25.706847 4 C pz
75 22.939985 3 C pz 132 21.524348 5 C py
159 16.906689 6 C s 102 -16.410107 4 C px
73 -13.670513 3 C px 46 9.655196 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.137768D-01
MO Center= -2.9D-01, -1.3D+00, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.286296 3 C s 130 -12.046549 5 C s
43 -11.897801 2 C s 159 10.023780 6 C s
101 -8.465033 4 C s 74 7.276403 3 C py
275 5.629563 10 C s 161 4.888461 6 C py
160 -3.845271 6 C px 213 -3.608921 8 C s
Vector 97 Occ=0.000000D+00 E= 3.232073D-01
MO Center= -6.8D-02, -4.2D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 51.450662 3 C s 130 -32.668450 5 C s
43 -21.817241 2 C s 159 20.228617 6 C s
101 -17.730886 4 C s 104 -14.880483 4 C pz
74 13.488438 3 C py 161 10.009630 6 C py
102 9.492880 4 C px 219 -6.673196 8 C py
Vector 98 Occ=0.000000D+00 E= 3.288356D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.092916 3 C s 130 -31.846597 5 C s
43 17.676140 2 C s 104 -15.571529 4 C pz
75 -13.387775 3 C pz 133 -13.294277 5 C pz
74 12.498117 3 C py 102 9.778736 4 C px
73 8.253781 3 C px 188 8.027753 7 O s
Vector 99 Occ=0.000000D+00 E= 3.389840D-01
MO Center= 3.9D-01, 1.2D-02, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.405615 5 C s 72 7.697931 3 C s
246 6.105975 9 O s 161 5.627214 6 C py
132 -5.475455 5 C py 343 5.316791 14 H s
101 -5.268398 4 C s 104 -5.194965 4 C pz
126 -5.130025 5 C s 219 -4.961062 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486487D-01
MO Center= 4.4D-01, -4.0D-01, -9.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.381847 2 C s 159 -17.052169 6 C s
72 -16.714480 3 C s 74 -13.548201 3 C py
219 -11.795788 8 C py 132 -10.649656 5 C py
101 10.557456 4 C s 306 9.739405 11 C py
75 -6.358726 3 C pz 103 5.702048 4 C py
Vector 101 Occ=0.000000D+00 E= 3.578536D-01
MO Center= 5.6D-01, -1.8D-01, 1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.243544 3 C s 43 21.390762 2 C s
159 -18.511571 6 C s 103 -11.590576 4 C py
75 -11.501351 3 C pz 101 11.202202 4 C s
161 -10.341194 6 C py 130 8.851656 5 C s
246 -8.472310 9 O s 73 7.345874 3 C px
Vector 102 Occ=0.000000D+00 E= 3.597974D-01
MO Center= -4.5D-01, 4.8D-02, 8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.560277 3 C s 130 -22.769394 5 C s
159 21.058672 6 C s 43 -18.174722 2 C s
74 18.134300 3 C py 101 -15.724629 4 C s
306 -10.674560 11 C py 104 -8.364561 4 C pz
275 7.598950 10 C s 393 -6.790804 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634151D-01
MO Center= 1.1D-01, 2.2D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.974999 2 C s 130 -11.351865 5 C s
104 -9.106935 4 C pz 159 -8.048554 6 C s
132 -7.820089 5 C py 75 -7.553744 3 C pz
102 5.948244 4 C px 103 5.162440 4 C py
72 4.569275 3 C s 188 -4.416621 7 O s
Vector 104 Occ=0.000000D+00 E= 3.661862D-01
MO Center= -1.9D-02, 1.5D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.269591 2 C s 159 -20.526841 6 C s
75 -12.717604 3 C pz 162 -10.090458 6 C pz
104 -9.908849 4 C pz 130 -8.825387 5 C s
72 -8.684560 3 C s 101 8.186567 4 C s
73 7.940040 3 C px 161 -7.775190 6 C py
Vector 105 Occ=0.000000D+00 E= 3.814205D-01
MO Center= 8.2D-02, 1.3D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.839959 3 C s 130 -21.880425 5 C s
43 10.200334 2 C s 104 -8.903682 4 C pz
74 8.043497 3 C py 132 -8.002814 5 C py
75 -7.382954 3 C pz 188 7.196628 7 O s
14 -5.966941 1 O s 102 5.943026 4 C px
Vector 106 Occ=0.000000D+00 E= 3.865170D-01
MO Center= -2.8D-01, 2.6D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.120199 3 C s 130 -10.473964 5 C s
104 -5.694084 4 C pz 68 4.853431 3 C s
75 -4.228922 3 C pz 103 4.164578 4 C py
102 3.595199 4 C px 275 -3.485583 10 C s
300 -3.384134 11 C s 132 -3.195531 5 C py
Vector 107 Occ=0.000000D+00 E= 3.932810D-01
MO Center= 3.4D-01, -4.4D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.496566 3 C s 159 22.995839 6 C s
43 -22.709386 2 C s 101 -16.117307 4 C s
130 -14.335721 5 C s 74 13.367097 3 C py
219 9.503343 8 C py 275 9.379936 10 C s
75 8.367734 3 C pz 306 -7.004252 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292043D-01
MO Center= -2.2D-01, -5.6D-01, -2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.892157 5 C s 72 -12.170782 3 C s
75 11.844947 3 C pz 43 -10.541584 2 C s
104 8.190746 4 C pz 159 7.962985 6 C s
73 -7.214299 3 C px 133 6.588110 5 C pz
300 6.230260 11 C s 102 -5.367947 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382036D-01
MO Center= -3.4D-02, -8.2D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.912738 2 C s 159 -7.129235 6 C s
72 -6.752001 3 C s 306 -4.876958 11 C py
39 -4.568218 2 C s 300 4.563961 11 C s
75 -4.033926 3 C pz 219 3.962518 8 C py
188 3.476887 7 O s 45 -3.262695 2 C py
Vector 110 Occ=0.000000D+00 E= 4.480150D-01
MO Center= 3.1D-01, -1.6D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.401746 2 C s 159 -28.270809 6 C s
75 -21.084891 3 C pz 101 15.200132 4 C s
72 -13.626669 3 C s 73 12.445882 3 C px
74 -10.098314 3 C py 188 9.038142 7 O s
132 -8.759852 5 C py 133 -8.428162 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.607774D-01
MO Center= 3.8D-02, 1.2D+00, 4.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.232652 5 C s 72 -12.333324 3 C s
75 7.509714 3 C pz 104 5.846525 4 C pz
132 4.640921 5 C py 213 4.530815 8 C s
14 -4.493272 1 O s 73 -4.511155 3 C px
219 -4.321614 8 C py 275 -4.270717 10 C s
Vector 112 Occ=0.000000D+00 E= 4.667895D-01
MO Center= 8.0D-02, -1.9D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.989318 2 C s 300 6.782892 11 C s
159 -5.716493 6 C s 155 -5.311994 6 C s
188 5.259106 7 O s 162 4.477786 6 C pz
97 -4.385512 4 C s 213 -4.091259 8 C s
130 -3.369176 5 C s 75 -2.992402 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.804470D-01
MO Center= -4.9D-01, 9.3D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.264433 3 C s 43 -15.994798 2 C s
159 13.120917 6 C s 130 -9.920216 5 C s
39 -7.400116 2 C s 101 -7.188898 4 C s
14 5.298515 1 O s 126 5.036100 5 C s
74 4.881771 3 C py 188 -4.898421 7 O s
Vector 114 Occ=0.000000D+00 E= 4.842081D-01
MO Center= 1.2D-01, 6.5D-01, -1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.686727 2 C s 219 -4.674464 8 C py
126 4.430291 5 C s 300 4.272828 11 C s
97 -4.160728 4 C s 75 -3.856964 3 C pz
271 -3.316200 10 C s 130 -3.160413 5 C s
275 -3.141703 10 C s 220 -2.977515 8 C pz
Vector 115 Occ=0.000000D+00 E= 5.045716D-01
MO Center= -2.2D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.594629 4 C s 75 12.496652 3 C pz
130 12.107367 5 C s 43 -9.752084 2 C s
126 -8.249076 5 C s 159 8.121102 6 C s
73 -7.885280 3 C px 132 7.300646 5 C py
300 6.905994 11 C s 72 -6.076752 3 C s
center of mass
--------------
x = 0.05994642 y = 0.06918663 z = 0.08775743
moments of inertia (a.u.)
------------------
2952.978901153930 380.880759009241 676.065676565087
380.880759009241 1629.854668397768 -894.629956273000
676.065676565087 -894.629956273000 2142.591132025581
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.633705 -2.588303 -2.588303 5.810311
1 0 1 0 -0.869910 -0.678725 -0.678725 0.487539
1 0 0 1 -1.517403 -1.891439 -1.891439 2.265475
2 2 0 0 -47.713686 -135.704900 -135.704900 223.696113
2 1 1 0 5.424952 98.090358 98.090358 -190.755763
2 1 0 1 -1.869629 181.019724 181.019724 -363.909077
2 0 2 0 -51.885256 -500.611855 -500.611855 949.338454
2 0 1 1 -6.301033 -239.768948 -239.768948 473.236863
2 0 0 2 -46.150902 -355.778251 -355.778251 665.405600
Line search:
step= 1.00 grad=-4.5D-05 hess= 2.1D-05 energy= -535.491318 mode=accept
new step= 1.00 predicted energy= -535.491318
--------
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 -1.33249804 2.73888609 2.51033272
2 C 6.0000 -1.22132496 1.55864753 2.26161019
3 C 6.0000 -0.52241105 1.00485622 1.08932569
4 C 6.0000 0.08561758 1.84199348 0.14926438
5 C 6.0000 0.74098467 1.28003660 -0.92682414
6 C 6.0000 0.80672014 -0.10684122 -1.09881715
7 O 8.0000 1.50151010 -0.65093199 -2.14450851
8 C 6.0000 0.17435735 -0.95791207 -0.17631615
9 O 8.0000 0.16192308 -2.32078914 -0.20633443
10 C 6.0000 0.25587437 -3.04362180 -1.43887565
11 C 6.0000 -0.47109113 -0.37547866 0.91126652
12 H 1.0000 -1.66184148 0.79985734 2.93826931
13 H 1.0000 0.03934574 2.91256566 0.28335831
14 H 1.0000 1.23203698 1.91302433 -1.65735119
15 H 1.0000 1.86830941 0.05757977 -2.68336175
16 H 1.0000 0.02223454 -4.07226617 -1.17891795
17 H 1.0000 1.25199634 -2.98555823 -1.86725366
18 H 1.0000 -0.47447630 -2.67729534 -2.16165680
19 H 1.0000 -0.94276383 -1.03731280 1.62603114
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3497633034
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.8103109059 0.4875393990 2.2654750058
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.27125E-07
Largest S eigenvalue : 8.40015E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.27D-07 1.59D-06 3.54D-06 6.01D-06 8.40D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 897.8
Time prior to 1st pass: 897.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913187608 -1.12D+03 2.20D-06 2.83D-07 902.8
d= 0,ls=0.0,diis 2 -535.4913186746 8.62D-08 1.40D-06 1.12D-06 907.8
Total DFT energy = -535.491318674565
One electron energy = -1881.035479346689
Coulomb energy = 836.432306040688
Exchange-Corr. energy = -72.237908671963
Nuclear repulsion energy = 581.349763303399
Numeric. integr. density = 79.999988621564
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019328D+01
MO Center= -2.5D-01, 1.4D+00, 6.7D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.419195 3 C s 88 -0.377193 4 C s
60 0.335702 3 C s 89 -0.302115 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097348D+00
MO Center= 1.2D+00, -6.8D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.465923 7 O s 184 0.319071 7 O s
238 0.185092 9 O s 176 -0.158105 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071023D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.468842 9 O s 242 0.325025 9 O s
180 -0.203366 7 O s 184 -0.165006 7 O s
213 0.158547 8 C s 234 -0.158330 9 O s
Vector 14 Occ=2.000000D+00 E=-1.047039D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483171 1 O s 10 0.315217 1 O s
35 0.215164 2 C s 2 -0.164856 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780424D-01
MO Center= 8.3D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221790 3 C s 296 0.216869 11 C s
93 0.209394 4 C s 122 0.198315 5 C s
151 0.173739 6 C s 209 0.172888 8 C s
Vector 16 Occ=2.000000D+00 E=-7.805262D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.261764 8 C s 93 -0.237409 4 C s
122 -0.198809 5 C s 267 -0.193364 10 C s
296 0.173827 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783424D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.269513 3 C s 151 -0.248934 6 C s
122 -0.213966 5 C s 296 0.179151 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112442D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332121 10 C s 93 -0.170362 4 C s
151 0.157007 6 C s
Vector 19 Occ=2.000000D+00 E=-6.670394D-01
MO Center= 6.5D-02, -7.4D-02, 1.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218771 11 C s 35 0.201692 2 C s
151 0.174444 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445121D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229641 4 C s 35 -0.188754 2 C s
122 -0.188099 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805109D-01
MO Center= -1.6D-01, -2.8D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223529 2 C s 209 0.170983 8 C s
Vector 22 Occ=2.000000D+00 E=-5.744471D-01
MO Center= 6.8D-01, -5.1D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194940 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343192D-01
MO Center= -9.4D-02, 8.8D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121628 9 O py 38 0.120687 2 C pz
321 0.111206 12 H s
Vector 24 Occ=2.000000D+00 E=-5.088417D-01
MO Center= -1.5D-02, -5.1D-01, 4.9D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163018 9 O py
Vector 25 Occ=2.000000D+00 E=-4.912783D-01
MO Center= -7.8D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191641 3 C s 130 -0.154803 5 C s
Vector 26 Occ=2.000000D+00 E=-4.814861D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181403 9 O px 268 0.181137 10 C px
243 0.156857 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594501D-01
MO Center= -3.8D-02, 6.9D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139011 6 C s 299 0.137428 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501803D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.126753 7 O py 298 0.119825 11 C py
8 0.118245 1 O py 391 -0.116311 19 H s
10 0.114558 1 O s
Vector 29 Occ=2.000000D+00 E=-4.449013D-01
MO Center= 3.4D-02, -7.2D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.142740 10 C py 8 -0.128593 1 O py
Vector 30 Occ=2.000000D+00 E=-4.342363D-01
MO Center= 4.8D-01, -3.7D-01, -8.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192432 7 O px 185 0.168287 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216714D-01
MO Center= -7.9D-02, 1.1D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190712 1 O py 72 -0.180905 3 C s
182 -0.164143 7 O py
Vector 32 Occ=2.000000D+00 E=-4.066412D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219443 1 O px 36 0.188461 2 C px
11 0.182225 1 O px
Vector 33 Occ=2.000000D+00 E=-3.956409D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194588 7 O py 186 0.160419 7 O py
96 -0.150909 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.856499D-01
MO Center= 2.9D-03, 2.5D-01, 2.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184301 4 C py 66 -0.155959 3 C py
Vector 35 Occ=2.000000D+00 E=-3.704210D-01
MO Center= 1.4D-01, -7.1D-01, -3.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.148388 7 O px 185 0.137785 7 O px
Vector 36 Occ=2.000000D+00 E=-3.436707D-01
MO Center= 1.2D-01, -6.7D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.190935 9 O pz 245 0.176963 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.269474D-01
MO Center= 2.0D-01, -1.0D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252527 9 O px 243 0.238429 9 O px
235 0.173909 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660665D-01
MO Center= 7.3D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188797 5 C px 297 -0.179105 11 C px
127 0.167186 5 C px 301 -0.156664 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620269D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325325 1 O pz 13 0.303044 1 O pz
5 0.225254 1 O pz 43 0.203931 2 C s
7 -0.179930 1 O px 11 -0.167691 1 O px
322 -0.164720 12 H s
Vector 40 Occ=2.000000D+00 E=-2.356868D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207478 9 O px 243 0.203745 9 O px
210 -0.161906 8 C px 214 -0.157308 8 C px
Vector 41 Occ=0.000000D+00 E=-6.732299D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274638 2 C px 156 0.208777 6 C px
11 -0.201790 1 O px 36 0.202583 2 C px
102 -0.190499 4 C px 7 -0.186354 1 O px
73 0.184886 3 C px 42 0.166620 2 C pz
152 0.156395 6 C px 158 0.152850 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.006934D-02
MO Center= 1.6D-01, 4.6D-01, -4.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.520519 8 C py 305 -0.475613 11 C px
275 0.455031 10 C s 131 -0.432350 5 C px
220 0.423277 8 C pz 218 0.341176 8 C px
102 0.336018 4 C px 307 -0.315819 11 C pz
133 -0.298797 5 C pz 127 -0.280642 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471645D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718438 14 H s 275 -1.555800 10 C s
43 -1.113816 2 C s 353 1.088126 15 H s
133 1.079956 5 C pz 75 0.921156 3 C pz
131 -0.782365 5 C px 219 -0.697106 8 C py
383 0.572696 18 H s 73 -0.559436 3 C px
Vector 44 Occ=0.000000D+00 E=-3.120694D-03
MO Center= -1.7D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.226533 10 C s 43 1.870120 2 C s
393 -1.620060 19 H s 383 -1.484628 18 H s
130 -1.385363 5 C s 363 -1.388742 16 H s
343 1.127313 14 H s 75 -1.087801 3 C pz
306 -1.054405 11 C py 307 1.051006 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.517375D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.512326 3 C s 343 -2.388233 14 H s
43 2.362077 2 C s 133 -2.061287 5 C pz
393 -2.004736 19 H s 323 -1.961800 12 H s
75 -1.700561 3 C pz 130 -1.426305 5 C s
306 -1.377442 11 C py 131 1.357581 5 C px
Vector 46 Occ=0.000000D+00 E= 1.496977D-02
MO Center= 3.1D-03, 3.2D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.264923 5 C s 275 2.241860 10 C s
333 -2.212873 13 H s 393 2.079215 19 H s
43 -1.886540 2 C s 343 -1.681199 14 H s
72 -1.634699 3 C s 306 1.546490 11 C py
103 1.473854 4 C py 383 -1.241229 18 H s
Vector 47 Occ=0.000000D+00 E= 2.314030D-02
MO Center= -1.3D-01, -1.4D+00, -8.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.449720 3 C s 130 -2.376938 5 C s
383 -2.387901 18 H s 363 2.153600 16 H s
275 -1.703922 10 C s 373 1.552578 17 H s
219 -1.215664 8 C py 75 -1.159697 3 C pz
102 0.949878 4 C px 104 -0.893363 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.725474D-02
MO Center= -3.0D-01, -1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.539793 3 C s 130 -5.299605 5 C s
323 2.867029 12 H s 43 -2.454159 2 C s
104 -2.458050 4 C pz 101 -2.199021 4 C s
162 1.842582 6 C pz 393 -1.777967 19 H s
74 1.419394 3 C py 102 1.392054 4 C px
Vector 49 Occ=0.000000D+00 E= 2.923395D-02
MO Center= 1.7D-01, -9.2D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.073050 5 C s 43 3.003940 2 C s
363 2.990760 16 H s 333 -2.717753 13 H s
103 2.692414 4 C py 275 2.604502 10 C s
159 -2.333254 6 C s 277 1.934295 10 C py
393 1.838729 19 H s 373 -1.794164 17 H s
Vector 50 Occ=0.000000D+00 E= 3.765046D-02
MO Center= -5.7D-02, -6.6D-01, -7.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.142862 2 C s 383 2.368079 18 H s
159 -2.343635 6 C s 75 -2.008677 3 C pz
373 -1.990434 17 H s 333 -1.731723 13 H s
72 -1.551772 3 C s 101 1.451703 4 C s
132 -1.221527 5 C py 103 1.205341 4 C py
Vector 51 Occ=0.000000D+00 E= 4.836861D-02
MO Center= -8.7D-02, -2.1D-01, 4.9D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.098920 3 C s 343 -3.599982 14 H s
393 -3.447867 19 H s 130 -3.252391 5 C s
363 3.177026 16 H s 373 -2.749638 17 H s
333 2.733832 13 H s 133 -2.444674 5 C pz
307 2.111453 11 C pz 103 -2.040052 4 C py
Vector 52 Occ=0.000000D+00 E= 5.671605D-02
MO Center= 1.0D-01, 5.0D-01, 2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.099913 14 H s 333 -4.249741 13 H s
132 -3.737052 5 C py 219 -3.000934 8 C py
101 2.769353 4 C s 393 -2.756887 19 H s
103 2.726161 4 C py 323 2.673670 12 H s
74 -2.224335 3 C py 353 -2.179684 15 H s
Vector 53 Occ=0.000000D+00 E= 6.020684D-02
MO Center= -1.0D-02, 3.8D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.800067 3 C s 130 -4.493611 5 C s
343 3.186034 14 H s 393 -2.944020 19 H s
333 -2.388147 13 H s 104 -2.357384 4 C pz
323 2.213860 12 H s 73 2.177487 3 C px
373 2.049061 17 H s 103 2.005400 4 C py
Vector 54 Occ=0.000000D+00 E= 6.685011D-02
MO Center= 5.3D-01, -8.4D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.348260 3 C s 43 -8.255333 2 C s
130 -6.154211 5 C s 101 -5.859328 4 C s
159 5.789151 6 C s 74 3.622779 3 C py
161 2.422895 6 C py 275 2.224474 10 C s
73 -1.971500 3 C px 46 1.853840 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.101754D-02
MO Center= -8.1D-01, 4.5D-02, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.585823 3 C s 130 -8.493629 5 C s
101 -3.524556 4 C s 43 -3.159854 2 C s
104 -2.882554 4 C pz 75 -2.774203 3 C pz
159 2.361592 6 C s 307 2.366993 11 C pz
393 -2.315782 19 H s 102 2.240865 4 C px
Vector 56 Occ=0.000000D+00 E= 8.430211D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.319700 2 C s 75 -11.082398 3 C pz
159 -9.574850 6 C s 133 -8.586487 5 C pz
73 6.994271 3 C px 101 6.211711 4 C s
343 -5.636964 14 H s 131 5.541686 5 C px
130 -5.033978 5 C s 161 -4.427122 6 C py
Vector 57 Occ=0.000000D+00 E= 8.666908D-02
MO Center= -7.1D-02, 1.0D+00, 5.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.646847 2 C s 159 -8.775227 6 C s
101 6.439865 4 C s 75 -5.442896 3 C pz
72 -4.740432 3 C s 74 -3.964851 3 C py
333 -3.952240 13 H s 132 -3.852900 5 C py
133 -3.398378 5 C pz 103 3.022255 4 C py
Vector 58 Occ=0.000000D+00 E= 9.592887D-02
MO Center= -2.7D-01, -9.1D-01, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.694641 2 C s 219 6.415635 8 C py
306 -4.155440 11 C py 275 3.872124 10 C s
75 -3.712074 3 C pz 373 3.615361 17 H s
133 -3.413134 5 C pz 383 -3.247050 18 H s
393 -3.139347 19 H s 130 -2.943789 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011142D-01
MO Center= 3.7D-01, -3.7D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.716601 2 C s 219 5.375522 8 C py
159 -3.325911 6 C s 275 3.143663 10 C s
306 -3.120580 11 C py 131 2.934830 5 C px
343 -2.900421 14 H s 160 -2.819337 6 C px
133 -2.636845 5 C pz 75 -2.422471 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054823D-01
MO Center= -1.3D-01, -6.2D-01, -4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.104206 2 C s 75 -9.489565 3 C pz
159 -9.079467 6 C s 133 -7.421178 5 C pz
275 -7.356559 10 C s 393 -6.558985 19 H s
130 -6.237526 5 C s 73 5.726444 3 C px
162 5.168383 6 C pz 101 5.037753 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122814D-01
MO Center= 5.9D-01, 1.0D+00, -7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.068799 2 C s 72 -13.508319 3 C s
159 -12.530942 6 C s 132 -6.238824 5 C py
343 5.755023 14 H s 101 5.480132 4 C s
46 -4.664226 2 C pz 75 -4.667401 3 C pz
74 -4.223082 3 C py 161 -4.043720 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142431D-01
MO Center= -9.5D-01, -1.7D+00, 9.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.923676 10 C s 72 8.816860 3 C s
307 6.225007 11 C pz 393 -6.155169 19 H s
130 -5.272222 5 C s 306 -4.727405 11 C py
305 -4.369324 11 C px 323 -3.776378 12 H s
75 -3.314173 3 C pz 74 2.993242 3 C py
Vector 63 Occ=0.000000D+00 E= 1.189036D-01
MO Center= 4.0D-01, 6.1D-01, -9.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.110962 3 C s 130 -10.243528 5 C s
159 7.572826 6 C s 275 6.927365 10 C s
43 -6.388921 2 C s 101 -5.853107 4 C s
74 5.626132 3 C py 104 -3.811207 4 C pz
103 3.533390 4 C py 343 -3.397757 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259572D-01
MO Center= -2.7D-02, -1.7D+00, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.522332 3 C s 43 -14.873419 2 C s
130 -14.684241 5 C s 159 12.190091 6 C s
275 -12.147750 10 C s 219 -8.733447 8 C py
101 -7.453896 4 C s 162 5.961466 6 C pz
74 5.623864 3 C py 307 4.926563 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280463D-01
MO Center= -2.8D-01, -9.1D-01, -2.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.706278 2 C s 159 -9.197808 6 C s
72 -5.909563 3 C s 275 -5.685635 10 C s
101 5.019184 4 C s 75 -4.827065 3 C pz
73 4.245921 3 C px 219 4.252363 8 C py
306 -4.216176 11 C py 161 -3.717036 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314659D-01
MO Center= -2.2D-01, 3.6D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.815359 3 C s 130 -6.460877 5 C s
43 4.512339 2 C s 323 -3.942685 12 H s
104 -3.790830 4 C pz 363 3.346988 16 H s
74 3.287380 3 C py 219 3.288902 8 C py
277 2.808804 10 C py 131 2.669214 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395761D-01
MO Center= -4.1D-02, -9.5D-01, 1.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.487943 16 H s 277 4.143782 10 C py
373 -3.406943 17 H s 275 2.847880 10 C s
306 2.348982 11 C py 74 -2.327767 3 C py
305 -2.337440 11 C px 383 -2.120539 18 H s
162 2.106833 6 C pz 218 1.886461 8 C px
Vector 68 Occ=0.000000D+00 E= 1.405399D-01
MO Center= -5.4D-01, -4.7D-01, 7.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.359538 3 C s 43 -13.000207 2 C s
159 11.511129 6 C s 101 -7.290561 4 C s
74 6.504797 3 C py 130 -6.184166 5 C s
75 5.552151 3 C pz 46 5.187291 2 C pz
161 4.252363 6 C py 220 4.273400 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.454582D-01
MO Center= -5.1D-01, 3.2D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.382386 2 C s 159 -10.667299 6 C s
132 -8.383936 5 C py 73 7.850636 3 C px
104 -7.590147 4 C pz 75 -7.489587 3 C pz
130 -7.183024 5 C s 46 -6.917981 2 C pz
101 6.208290 4 C s 323 6.153454 12 H s
Vector 70 Occ=0.000000D+00 E= 1.492515D-01
MO Center= -2.8D-01, 2.3D-01, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.900192 3 C s 130 -6.827175 5 C s
104 -5.608783 4 C pz 275 -4.989922 10 C s
323 4.886858 12 H s 101 -4.618666 4 C s
103 -4.637152 4 C py 159 4.442906 6 C s
102 4.247551 4 C px 393 -3.789505 19 H s
Vector 71 Occ=0.000000D+00 E= 1.505954D-01
MO Center= 4.8D-01, 1.3D+00, -4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.304545 2 C s 159 -9.518676 6 C s
103 8.976901 4 C py 333 -8.697375 13 H s
132 -8.628564 5 C py 75 -7.885660 3 C pz
101 7.584238 4 C s 130 -6.532519 5 C s
102 5.841775 4 C px 343 5.738408 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602940D-01
MO Center= 4.7D-02, 5.5D-01, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.504239 14 H s 132 -7.107681 5 C py
133 5.851290 5 C pz 162 -5.868467 6 C pz
72 -4.924595 3 C s 220 4.772737 8 C pz
103 4.491506 4 C py 333 -3.732445 13 H s
353 -3.085618 15 H s 393 -3.001647 19 H s
Vector 73 Occ=0.000000D+00 E= 1.639449D-01
MO Center= 4.9D-01, -1.2D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -18.344051 3 C s 43 17.131651 2 C s
159 -14.337950 6 C s 101 10.947801 4 C s
75 -10.313609 3 C pz 130 8.690183 5 C s
74 -5.802348 3 C py 133 -4.441674 5 C pz
219 -4.274091 8 C py 44 3.961779 2 C px
Vector 74 Occ=0.000000D+00 E= 1.641869D-01
MO Center= -4.7D-01, -1.2D+00, 5.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.933341 3 C s 130 -23.490444 5 C s
104 -10.840752 4 C pz 101 -9.585724 4 C s
393 -9.420635 19 H s 74 9.050151 3 C py
43 -7.245477 2 C s 102 7.198889 4 C px
159 7.097401 6 C s 323 5.860393 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708532D-01
MO Center= 3.5D-01, -5.7D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.885438 3 C s 130 -5.690505 5 C s
103 5.216793 4 C py 43 -4.765413 2 C s
333 -4.318785 13 H s 306 3.735621 11 C py
343 3.523610 14 H s 307 3.456968 11 C pz
132 -3.215850 5 C py 45 2.941796 2 C py
Vector 76 Occ=0.000000D+00 E= 1.811019D-01
MO Center= -4.6D-01, 5.2D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.330619 2 C s 130 -10.887522 5 C s
72 7.736140 3 C s 75 -7.471889 3 C pz
133 -6.535172 5 C pz 102 6.468759 4 C px
104 -6.013842 4 C pz 159 -5.757198 6 C s
333 5.669754 13 H s 103 -4.668019 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824739D-01
MO Center= 5.4D-01, -1.0D+00, -9.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.999505 5 C s 43 -17.342875 2 C s
104 14.523633 4 C pz 72 -13.609475 3 C s
75 11.557244 3 C pz 159 9.286550 6 C s
132 8.244069 5 C py 73 -7.584789 3 C px
102 -7.190513 4 C px 218 -6.494483 8 C px
Vector 78 Occ=0.000000D+00 E= 1.927804D-01
MO Center= 1.6D-01, 1.7D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.994002 2 C s 72 -17.562572 3 C s
159 -15.230821 6 C s 101 9.201308 4 C s
46 -6.145749 2 C pz 73 5.457467 3 C px
131 5.056146 5 C px 74 -4.680172 3 C py
104 -4.503743 4 C pz 130 4.495931 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977907D-01
MO Center= -8.5D-02, -1.1D-02, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.474947 2 C s 75 -10.555499 3 C pz
159 -10.514162 6 C s 73 10.146165 3 C px
130 -10.021437 5 C s 161 -7.944352 6 C py
131 7.440718 5 C px 306 -6.545890 11 C py
133 -6.413158 5 C pz 104 -5.565406 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023745D-01
MO Center= 2.6D-01, 8.3D-02, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.739807 3 C s 130 -36.626559 5 C s
104 -16.613170 4 C pz 101 -13.903979 4 C s
74 10.937824 3 C py 159 9.941165 6 C s
102 9.543307 4 C px 43 -8.212204 2 C s
161 6.608248 6 C py 132 -5.468434 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072013D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.257171 3 C s 130 -31.989400 5 C s
133 -14.371538 5 C pz 219 13.547120 8 C py
74 12.873026 3 C py 75 -12.621533 3 C pz
104 -10.580544 4 C pz 162 10.604181 6 C pz
101 -10.342110 4 C s 102 9.364994 4 C px
Vector 82 Occ=0.000000D+00 E= 2.240181D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.463348 2 C s 159 -16.401296 6 C s
72 -11.371277 3 C s 132 -10.200640 5 C py
104 -8.730599 4 C pz 219 -8.678031 8 C py
46 -7.622073 2 C pz 162 6.141095 6 C pz
101 6.015302 4 C s 102 5.952608 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350110D-01
MO Center= 4.0D-01, -4.1D-01, 3.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.779600 3 C s 219 -12.201911 8 C py
275 -11.382004 10 C s 130 -9.304717 5 C s
73 6.761828 3 C px 220 -5.618035 8 C pz
104 -5.121917 4 C pz 75 -4.761025 3 C pz
213 4.474941 8 C s 217 4.235976 8 C s
Vector 84 Occ=0.000000D+00 E= 2.412197D-01
MO Center= 5.4D-02, 1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.246962 5 C s 72 47.548110 3 C s
104 -26.348543 4 C pz 75 -24.365776 3 C pz
43 19.228967 2 C s 102 18.479125 4 C px
133 -15.821446 5 C pz 132 -14.239503 5 C py
73 12.854641 3 C px 103 11.530112 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460440D-01
MO Center= 6.4D-02, -1.2D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.066962 3 C s 130 -15.185285 5 C s
101 -14.571123 4 C s 159 13.167479 6 C s
43 -12.077086 2 C s 275 11.480197 10 C s
74 9.971415 3 C py 219 8.545476 8 C py
104 -7.617278 4 C pz 75 7.166353 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.518247D-01
MO Center= 4.7D-01, -5.0D-02, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.828414 5 C s 72 -21.561343 3 C s
104 12.142363 4 C pz 75 11.761412 3 C pz
132 10.973188 5 C py 73 -10.906892 3 C px
219 10.471726 8 C py 43 -10.060772 2 C s
306 -7.031110 11 C py 159 6.908982 6 C s
Vector 87 Occ=0.000000D+00 E= 2.575109D-01
MO Center= 2.2D-01, 2.1D-01, 2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -17.852849 5 C s 72 17.310828 3 C s
104 -11.798990 4 C pz 219 10.810182 8 C py
306 -8.610016 11 C py 74 6.662750 3 C py
101 -6.440646 4 C s 393 -5.844910 19 H s
73 5.153227 3 C px 102 4.829827 4 C px
Vector 88 Occ=0.000000D+00 E= 2.617996D-01
MO Center= 1.6D-01, 7.0D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.246037 2 C s 72 -44.202195 3 C s
159 -39.103019 6 C s 101 25.116256 4 C s
75 -19.182033 3 C pz 74 -16.160708 3 C py
161 -14.609047 6 C py 130 11.848911 5 C s
73 11.567059 3 C px 162 -10.740685 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670863D-01
MO Center= -3.6D-01, 2.1D-01, 5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 60.257857 2 C s 159 -41.161038 6 C s
72 -28.839171 3 C s 75 -26.305379 3 C pz
101 23.900683 4 C s 132 -18.876477 5 C py
73 15.444379 3 C px 74 -10.260944 3 C py
275 10.081185 10 C s 104 -9.835263 4 C pz
Vector 90 Occ=0.000000D+00 E= 2.728400D-01
MO Center= -2.8D-01, 5.3D-01, 7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.852766 3 C s 130 -16.254333 5 C s
133 -8.147274 5 C pz 275 7.502931 10 C s
307 7.416170 11 C pz 75 -6.933584 3 C pz
162 6.822243 6 C pz 101 -5.935663 4 C s
43 -5.884089 2 C s 104 -5.648240 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.770701D-01
MO Center= 7.5D-01, 6.2D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.393332 2 C s 159 -29.418018 6 C s
75 -22.803718 3 C pz 133 -16.150347 5 C pz
73 13.923033 3 C px 101 13.541509 4 C s
130 -13.021244 5 C s 104 -11.433612 4 C pz
131 10.086821 5 C px 72 -9.053711 3 C s
Vector 92 Occ=0.000000D+00 E= 2.874731D-01
MO Center= -3.2D-02, -2.4D-01, -8.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.831430 3 C s 130 -24.264142 5 C s
275 -17.666062 10 C s 104 -13.737973 4 C pz
219 -10.059581 8 C py 102 8.682495 4 C px
132 -7.942036 5 C py 75 -7.113692 3 C pz
133 -6.364251 5 C pz 307 6.140001 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901729D-01
MO Center= -1.5D-01, 3.0D-01, 7.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.548572 2 C s 130 -19.667296 5 C s
75 -15.136224 3 C pz 72 14.288393 3 C s
275 -13.731349 10 C s 132 -12.263139 5 C py
104 -12.000083 4 C pz 159 -10.152281 6 C s
73 9.253021 3 C px 102 7.604763 4 C px
Vector 94 Occ=0.000000D+00 E= 2.934486D-01
MO Center= -2.2D-02, 7.5D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.770408 3 C s 307 10.416006 11 C pz
75 -10.353402 3 C pz 219 -10.163958 8 C py
220 -10.038877 8 C pz 130 -9.014017 5 C s
133 -7.539746 5 C pz 73 5.952568 3 C px
162 5.939819 6 C pz 104 -5.780628 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.044426D-01
MO Center= -3.6D-02, 6.3D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.366075 5 C s 43 -28.884387 2 C s
72 -26.288172 3 C s 104 25.704910 4 C pz
75 22.943533 3 C pz 132 21.525652 5 C py
159 16.917011 6 C s 102 -16.408778 4 C px
73 -13.673023 3 C px 46 9.657538 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.137766D-01
MO Center= -2.9D-01, -1.3D+00, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.300605 3 C s 130 -12.064804 5 C s
43 -11.889738 2 C s 159 10.019796 6 C s
101 -8.466672 4 C s 74 7.278867 3 C py
275 5.630656 10 C s 161 4.890523 6 C py
160 -3.845886 6 C px 213 -3.609501 8 C s
Vector 97 Occ=0.000000D+00 E= 3.232027D-01
MO Center= -6.8D-02, -4.2D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 51.443399 3 C s 130 -32.666091 5 C s
43 -21.815099 2 C s 159 20.225121 6 C s
101 -17.728729 4 C s 104 -14.880507 4 C pz
74 13.484449 3 C py 161 10.010257 6 C py
102 9.493032 4 C px 219 -6.673424 8 C py
Vector 98 Occ=0.000000D+00 E= 3.288288D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.093330 3 C s 130 -31.844647 5 C s
43 17.673155 2 C s 104 -15.570435 4 C pz
75 -13.386632 3 C pz 133 -13.295398 5 C pz
74 12.498097 3 C py 102 9.777967 4 C px
73 8.253283 3 C px 188 8.027076 7 O s
Vector 99 Occ=0.000000D+00 E= 3.389719D-01
MO Center= 3.9D-01, 1.2D-02, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.412096 5 C s 72 7.696994 3 C s
246 6.104668 9 O s 161 5.625581 6 C py
132 -5.480119 5 C py 343 5.317030 14 H s
101 -5.264149 4 C s 104 -5.200904 4 C pz
126 -5.129961 5 C s 219 -4.964484 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486420D-01
MO Center= 4.4D-01, -4.0D-01, -9.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.394823 2 C s 159 -17.061728 6 C s
72 -16.727857 3 C s 74 -13.554275 3 C py
219 -11.796432 8 C py 132 -10.651771 5 C py
101 10.564857 4 C s 306 9.743010 11 C py
75 -6.361638 3 C pz 103 5.705549 4 C py
Vector 101 Occ=0.000000D+00 E= 3.578468D-01
MO Center= 5.6D-01, -1.8D-01, 1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.222076 3 C s 43 21.367805 2 C s
159 -18.491416 6 C s 103 -11.592551 4 C py
75 -11.493263 3 C pz 101 11.191132 4 C s
161 -10.337960 6 C py 130 8.847722 5 C s
246 -8.474029 9 O s 73 7.341383 3 C px
Vector 102 Occ=0.000000D+00 E= 3.597858D-01
MO Center= -4.5D-01, 4.8D-02, 8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.573876 3 C s 130 -22.772057 5 C s
159 21.071692 6 C s 43 -18.192895 2 C s
74 18.136524 3 C py 101 -15.731524 4 C s
306 -10.666865 11 C py 104 -8.362470 4 C pz
275 7.601696 10 C s 393 -6.784906 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634113D-01
MO Center= 1.1D-01, 2.1D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.962601 2 C s 130 -11.351748 5 C s
104 -9.104661 4 C pz 159 -8.037510 6 C s
132 -7.813728 5 C py 75 -7.548253 3 C pz
102 5.946775 4 C px 103 5.157603 4 C py
72 4.578073 3 C s 188 -4.419890 7 O s
Vector 104 Occ=0.000000D+00 E= 3.661763D-01
MO Center= -1.9D-02, 1.5D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.268894 2 C s 159 -20.525993 6 C s
75 -12.718564 3 C pz 162 -10.089351 6 C pz
104 -9.909772 4 C pz 130 -8.827514 5 C s
72 -8.680818 3 C s 101 8.184721 4 C s
73 7.940851 3 C px 161 -7.776460 6 C py
Vector 105 Occ=0.000000D+00 E= 3.814109D-01
MO Center= 8.2D-02, 1.3D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.839738 3 C s 130 -21.880212 5 C s
43 10.201236 2 C s 104 -8.903215 4 C pz
74 8.045093 3 C py 132 -8.000670 5 C py
75 -7.382865 3 C pz 188 7.195831 7 O s
14 -5.967940 1 O s 102 5.942705 4 C px
Vector 106 Occ=0.000000D+00 E= 3.865023D-01
MO Center= -2.8D-01, 2.6D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.118675 3 C s 130 -10.486740 5 C s
104 -5.702987 4 C pz 68 4.850933 3 C s
75 -4.242304 3 C pz 103 4.165011 4 C py
102 3.600842 4 C px 275 -3.490769 10 C s
300 -3.385778 11 C s 132 -3.205999 5 C py
Vector 107 Occ=0.000000D+00 E= 3.932712D-01
MO Center= 3.4D-01, -4.4D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.501829 3 C s 159 22.996798 6 C s
43 -22.709166 2 C s 101 -16.118221 4 C s
130 -14.340026 5 C s 74 13.368392 3 C py
219 9.504289 8 C py 275 9.380183 10 C s
75 8.365800 3 C pz 306 -7.006171 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291970D-01
MO Center= -2.2D-01, -5.6D-01, -2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.894650 5 C s 72 -12.175772 3 C s
75 11.846776 3 C pz 43 -10.535832 2 C s
104 8.192063 4 C pz 159 7.962759 6 C s
73 -7.215067 3 C px 133 6.587773 5 C pz
300 6.234755 11 C s 102 -5.368608 4 C px
Vector 109 Occ=0.000000D+00 E= 4.381981D-01
MO Center= -3.4D-02, -8.2D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.941387 2 C s 159 -7.152596 6 C s
72 -6.743771 3 C s 306 -4.868945 11 C py
39 -4.568991 2 C s 300 4.559247 11 C s
75 -4.058478 3 C pz 219 3.955240 8 C py
188 3.484951 7 O s 45 -3.260436 2 C py
Vector 110 Occ=0.000000D+00 E= 4.480084D-01
MO Center= 3.1D-01, -1.7D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.398592 2 C s 159 -28.269790 6 C s
75 -21.082306 3 C pz 101 15.200138 4 C s
72 -13.629609 3 C s 73 12.444146 3 C px
74 -10.099508 3 C py 188 9.036946 7 O s
132 -8.760909 5 C py 133 -8.426248 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.607644D-01
MO Center= 3.8D-02, 1.2D+00, 4.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.231815 5 C s 72 -12.335556 3 C s
75 7.506676 3 C pz 104 5.845792 4 C pz
132 4.639416 5 C py 213 4.530065 8 C s
14 -4.493331 1 O s 73 -4.509330 3 C px
219 -4.322123 8 C py 275 -4.270967 10 C s
Vector 112 Occ=0.000000D+00 E= 4.667768D-01
MO Center= 8.1D-02, -1.9D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.982588 2 C s 300 6.778807 11 C s
159 -5.711082 6 C s 155 -5.311943 6 C s
188 5.257427 7 O s 162 4.476913 6 C pz
97 -4.384870 4 C s 213 -4.090075 8 C s
130 -3.373904 5 C s 75 -2.991029 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.804312D-01
MO Center= -4.9D-01, 9.3D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.263268 3 C s 43 -15.991937 2 C s
159 13.118807 6 C s 130 -9.920555 5 C s
39 -7.399125 2 C s 101 -7.187345 4 C s
14 5.298181 1 O s 126 5.034889 5 C s
74 4.880070 3 C py 188 -4.899023 7 O s
Vector 114 Occ=0.000000D+00 E= 4.841928D-01
MO Center= 1.2D-01, 6.5D-01, -1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.687385 2 C s 219 -4.674256 8 C py
126 4.432082 5 C s 300 4.273508 11 C s
97 -4.161683 4 C s 75 -3.857194 3 C pz
271 -3.315290 10 C s 130 -3.161873 5 C s
275 -3.141254 10 C s 220 -2.977825 8 C pz
Vector 115 Occ=0.000000D+00 E= 5.045572D-01
MO Center= -2.2D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.593971 4 C s 75 12.499603 3 C pz
130 12.108005 5 C s 43 -9.757698 2 C s
126 -8.248820 5 C s 159 8.125236 6 C s
73 -7.887015 3 C px 132 7.302342 5 C py
300 6.908681 11 C s 72 -6.073861 3 C s
center of mass
--------------
x = 0.05994642 y = 0.06918663 z = 0.08775743
moments of inertia (a.u.)
------------------
2952.978901153930 380.880759009241 676.065676565087
380.880759009241 1629.854668397768 -894.629956273000
676.065676565087 -894.629956273000 2142.591132025581
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.633737 -2.588287 -2.588287 5.810311
1 0 1 0 -0.870066 -0.678803 -0.678803 0.487539
1 0 0 1 -1.517731 -1.891603 -1.891603 2.265475
2 2 0 0 -47.712535 -135.704324 -135.704324 223.696113
2 1 1 0 5.425097 98.090430 98.090430 -190.755763
2 1 0 1 -1.871071 181.019003 181.019003 -363.909077
2 0 2 0 -51.880716 -500.609585 -500.609585 949.338454
2 0 1 1 -6.299584 -239.768224 -239.768224 473.236863
2 0 0 2 -46.147823 -355.776711 -355.776711 665.405600
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.518056 5.175744 4.743841 0.000075 -0.000585 -0.000101
2 C -2.307970 2.945417 4.273824 0.000046 0.000444 0.000044
3 C -0.987214 1.898903 2.058527 -0.000367 -0.000253 0.000038
4 C 0.161794 3.480863 0.282069 0.000006 0.000366 -0.000342
5 C 1.400258 2.418918 -1.751444 0.000198 0.000136 0.000209
6 C 1.524480 -0.201901 -2.076463 -0.000908 -0.000319 0.000059
7 O 2.837443 -1.230083 -4.052533 -0.000088 -0.000461 0.000096
8 C 0.329488 -1.810191 -0.333189 0.002232 0.000124 0.000094
9 O 0.305990 -4.385656 -0.389916 -0.003304 0.000046 -0.000629
10 C 0.483532 -5.751611 -2.719081 0.001549 -0.000229 0.000367
11 C -0.890233 -0.709552 1.722044 0.000361 0.000013 0.000524
12 H -3.140425 1.511511 5.552524 -0.000014 0.000131 -0.000029
13 H 0.074353 5.503951 0.535470 -0.000084 -0.000076 0.000055
14 H 2.328212 3.615092 -3.131940 0.000038 0.000003 -0.000000
15 H 3.530593 0.108810 -5.070818 0.000166 0.000448 -0.000359
16 H 0.042017 -7.695467 -2.227832 0.000199 -0.000015 0.000028
17 H 2.365930 -5.641887 -3.528598 -0.000082 0.000275 -0.000194
18 H -0.896630 -5.059355 -4.084939 -0.000138 -0.000132 -0.000002
19 H -1.781565 -1.960237 3.072753 0.000115 0.000085 0.000141
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.37 |
----------------------------------------
| WALL | 0.01 | 15.38 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -535.49131867 -2.4D-05 0.00079 0.00017 0.02025 0.06789 1050.3
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 1.21127 -0.00060
2 Stretch 2 3 1.47289 -0.00012
3 Stretch 2 12 1.10801 -0.00010
4 Stretch 3 4 1.39793 0.00019
5 Stretch 3 11 1.39272 -0.00008
6 Stretch 4 5 1.37959 -0.00006
7 Stretch 4 13 1.07993 -0.00007
8 Stretch 5 6 1.39905 0.00023
9 Stretch 5 14 1.08419 0.00002
10 Stretch 6 7 1.36830 0.00025
11 Stretch 6 8 1.40542 -0.00025
12 Stretch 7 15 0.96275 0.00059
13 Stretch 8 9 1.36326 0.00008
14 Stretch 8 11 1.39236 0.00031
15 Stretch 9 10 1.43195 -0.00002
16 Stretch 10 16 1.08640 -0.00002
17 Stretch 10 17 1.08588 0.00002
18 Stretch 10 18 1.09088 0.00005
19 Stretch 11 19 1.08231 -0.00001
20 Bend 1 2 3 124.98332 -0.00002
21 Bend 1 2 12 120.35694 -0.00003
22 Bend 2 3 4 121.09464 -0.00008
23 Bend 2 3 11 119.46472 0.00005
24 Bend 3 2 12 114.65973 0.00006
25 Bend 3 4 5 119.15793 -0.00006
26 Bend 3 4 13 119.44024 -0.00002
27 Bend 3 11 8 122.10913 -0.00004
28 Bend 3 11 19 120.36947 -0.00004
29 Bend 4 3 11 119.44009 0.00003
30 Bend 4 5 6 121.46678 0.00002
31 Bend 4 5 14 120.19252 -0.00001
32 Bend 5 4 13 121.40028 0.00009
33 Bend 5 6 7 120.79656 -0.00010
34 Bend 5 6 8 119.89819 0.00006
35 Bend 6 5 14 118.33590 -0.00002
36 Bend 6 7 15 109.18163 -0.00002
37 Bend 6 8 9 126.51555 0.00005
38 Bend 6 8 11 117.90301 -0.00001
39 Bend 7 6 8 119.29490 0.00004
40 Bend 8 9 10 121.53380 0.00012
41 Bend 8 11 19 117.52119 0.00008
42 Bend 9 8 11 115.54113 -0.00004
43 Bend 9 10 16 104.94436 0.00002
44 Bend 9 10 17 111.88580 0.00000
45 Bend 9 10 18 110.90759 0.00002
46 Bend 16 10 17 110.01744 0.00003
47 Bend 16 10 18 109.42136 -0.00000
48 Bend 17 10 18 109.56201 -0.00006
49 Torsion 1 2 3 4 0.11507 -0.00000
50 Torsion 1 2 3 11 -179.61460 -0.00003
51 Torsion 2 3 4 5 179.36008 -0.00004
52 Torsion 2 3 4 13 -0.19299 -0.00002
53 Torsion 2 3 11 8 179.99745 -0.00001
54 Torsion 2 3 11 19 0.16946 0.00000
55 Torsion 3 4 5 6 0.17665 0.00006
56 Torsion 3 4 5 14 -179.01322 0.00000
57 Torsion 3 11 8 6 1.09863 0.00004
58 Torsion 3 11 8 9 178.94103 0.00013
59 Torsion 4 3 2 12 -179.85730 -0.00000
60 Torsion 4 3 11 8 0.26327 -0.00004
61 Torsion 4 3 11 19 -179.56472 -0.00002
62 Torsion 4 5 6 7 -177.60734 -0.00009
63 Torsion 4 5 6 8 1.21398 -0.00006
64 Torsion 5 4 3 11 -0.91019 -0.00001
65 Torsion 5 6 7 15 -1.46778 -0.00002
66 Torsion 5 6 8 9 -179.39106 -0.00009
67 Torsion 5 6 8 11 -1.81346 0.00001
68 Torsion 6 5 4 13 179.72066 0.00004
69 Torsion 6 8 9 10 -28.84421 0.00079
70 Torsion 6 8 11 19 -179.06872 0.00003
71 Torsion 7 6 5 14 1.59712 -0.00003
72 Torsion 7 6 8 9 -0.55200 -0.00006
73 Torsion 7 6 8 11 177.02559 0.00004
74 Torsion 8 6 5 14 -179.58157 -0.00000
75 Torsion 8 6 7 15 179.70388 -0.00005
76 Torsion 8 9 10 16 -169.00446 -0.00024
77 Torsion 8 9 10 17 71.71893 -0.00028
78 Torsion 8 9 10 18 -50.94594 -0.00022
79 Torsion 9 8 11 19 -1.22632 0.00012
80 Torsion 10 9 8 11 153.52840 0.00069
81 Torsion 11 3 2 12 0.41303 -0.00003
82 Torsion 11 3 4 13 179.53674 0.00001
83 Torsion 13 4 5 14 0.53078 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.9D-05 step= 1.1D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.26425E-07
Largest S eigenvalue : 8.38892E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.26D-07 1.59D-06 3.52D-06 6.01D-06 8.39D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 925.7
Time prior to 1st pass: 925.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4912889760 -1.12D+03 1.27D-04 2.03D-04 930.7
d= 0,ls=0.0,diis 2 -535.4913243514 -3.54D-05 8.18D-06 3.04D-06 935.6
d= 0,ls=0.0,diis 3 -535.4913244160 -6.45D-08 3.74D-06 5.24D-06 940.6
Total DFT energy = -535.491324415967
One electron energy = -1881.010275691039
Coulomb energy = 836.419636082422
Exchange-Corr. energy = -72.238358300179
Nuclear repulsion energy = 581.337673492829
Numeric. integr. density = 79.999988968321
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019333D+01
MO Center= -2.5D-01, 1.4D+00, 6.6D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.417634 3 C s 88 -0.378851 4 C s
60 0.334452 3 C s 89 -0.303443 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097646D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466896 7 O s 184 0.319770 7 O s
238 0.182857 9 O s 176 -0.158444 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071091D+00
MO Center= 3.6D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469703 9 O s 242 0.325467 9 O s
180 -0.201088 7 O s 184 -0.163469 7 O s
213 0.158400 8 C s 234 -0.158614 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046714D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483201 1 O s 10 0.315325 1 O s
35 0.215134 2 C s 2 -0.164859 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780798D-01
MO Center= 8.3D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221750 3 C s 296 0.216860 11 C s
93 0.209460 4 C s 122 0.198370 5 C s
151 0.173769 6 C s 209 0.172834 8 C s
Vector 16 Occ=2.000000D+00 E=-7.805344D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.261358 8 C s 93 -0.237219 4 C s
122 -0.199826 5 C s 267 -0.193192 10 C s
296 0.174809 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783988D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.269897 3 C s 151 -0.249262 6 C s
122 -0.212919 5 C s 296 0.178175 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112521D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.331838 10 C s 93 -0.170329 4 C s
151 0.157158 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671543D-01
MO Center= 6.6D-02, -7.6D-02, 1.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218535 11 C s 35 0.201592 2 C s
151 0.174181 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445692D-01
MO Center= 8.0D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229677 4 C s 35 -0.188811 2 C s
122 -0.188043 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805487D-01
MO Center= -1.6D-01, -2.8D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223868 2 C s 209 0.171572 8 C s
Vector 22 Occ=2.000000D+00 E=-5.746066D-01
MO Center= 6.8D-01, -4.9D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.193848 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343040D-01
MO Center= -9.3D-02, 8.5D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121687 9 O py 38 0.120213 2 C pz
321 0.111035 12 H s 96 -0.109613 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088609D-01
MO Center= -1.4D-02, -5.1D-01, 4.6D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163155 9 O py
Vector 25 Occ=2.000000D+00 E=-4.912206D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191716 3 C s 130 -0.155010 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815189D-01
MO Center= 3.4D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181293 9 O px 268 0.181105 10 C px
243 0.156781 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594299D-01
MO Center= -3.8D-02, 6.9D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139028 6 C s 299 0.137475 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.502009D-01
MO Center= -1.1D-01, 3.8D-01, 3.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127410 7 O py 298 0.120130 11 C py
8 0.116223 1 O py 391 -0.116301 19 H s
Vector 29 Occ=2.000000D+00 E=-4.448551D-01
MO Center= 3.6D-02, -7.3D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.142862 10 C py
Vector 30 Occ=2.000000D+00 E=-4.344001D-01
MO Center= 4.7D-01, -3.5D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192019 7 O px 185 0.167949 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216188D-01
MO Center= -7.8D-02, 1.2D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190582 1 O py 72 -0.180162 3 C s
182 -0.164251 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065395D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.218840 1 O px 36 0.187976 2 C px
11 0.181744 1 O px
Vector 33 Occ=2.000000D+00 E=-3.956956D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194262 7 O py 186 0.160107 7 O py
96 -0.150757 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857024D-01
MO Center= 1.1D-03, 2.4D-01, 2.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183915 4 C py 66 -0.155508 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703055D-01
MO Center= 1.4D-01, -7.0D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.147628 7 O px 185 0.137099 7 O px
239 -0.133085 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437497D-01
MO Center= 1.2D-01, -6.6D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.190817 9 O pz 245 0.176752 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.268460D-01
MO Center= 2.0D-01, -1.0D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252391 9 O px 243 0.238384 9 O px
235 0.173821 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660945D-01
MO Center= 7.4D-02, 4.8D-01, 8.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188964 5 C px 297 -0.178982 11 C px
127 0.167334 5 C px 301 -0.156484 11 C px
Vector 39 Occ=2.000000D+00 E=-2.619903D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325045 1 O pz 13 0.302794 1 O pz
5 0.225064 1 O pz 43 0.203905 2 C s
7 -0.180690 1 O px 11 -0.168381 1 O px
322 -0.164754 12 H s
Vector 40 Occ=2.000000D+00 E=-2.357349D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207392 9 O px 243 0.203678 9 O px
210 -0.161921 8 C px 214 -0.157259 8 C px
Vector 41 Occ=0.000000D+00 E=-6.738900D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274465 2 C px 156 0.208854 6 C px
11 -0.201649 1 O px 36 0.202445 2 C px
102 -0.188563 4 C px 7 -0.186262 1 O px
73 0.186820 3 C px 42 0.166840 2 C pz
152 0.156389 6 C px 158 0.152765 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.005368D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.524396 8 C py 305 -0.477384 11 C px
275 0.463314 10 C s 131 -0.420588 5 C px
220 0.418802 8 C pz 102 0.344568 4 C px
218 0.343595 8 C px 133 -0.315922 5 C pz
307 -0.313143 11 C pz 127 -0.280062 5 C px
Vector 43 Occ=0.000000D+00 E=-2.468427D-02
MO Center= 1.9D+00, 4.3D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.720955 14 H s 275 -1.544736 10 C s
43 -1.111430 2 C s 353 1.088704 15 H s
133 1.078339 5 C pz 75 0.921143 3 C pz
131 -0.786957 5 C px 219 -0.690583 8 C py
383 0.569334 18 H s 132 -0.561323 5 C py
Vector 44 Occ=0.000000D+00 E=-3.140880D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.217197 10 C s 43 1.857840 2 C s
393 -1.619261 19 H s 383 -1.484945 18 H s
130 -1.387112 5 C s 363 -1.387855 16 H s
343 1.122685 14 H s 75 -1.083896 3 C pz
306 -1.051867 11 C py 307 1.050517 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.517752D-03
MO Center= -3.5D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.506136 3 C s 343 -2.388314 14 H s
43 2.351612 2 C s 133 -2.063415 5 C pz
393 -2.002366 19 H s 323 -1.959738 12 H s
75 -1.692229 3 C pz 130 -1.427116 5 C s
306 -1.374843 11 C py 131 1.357104 5 C px
Vector 46 Occ=0.000000D+00 E= 1.496240D-02
MO Center= 2.4D-04, 3.2D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.267849 5 C s 275 2.239401 10 C s
333 -2.212244 13 H s 393 2.080591 19 H s
43 -1.901595 2 C s 343 -1.685216 14 H s
72 -1.625234 3 C s 306 1.547299 11 C py
103 1.476758 4 C py 383 -1.240363 18 H s
Vector 47 Occ=0.000000D+00 E= 2.310992D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.527003 3 C s 130 -2.441767 5 C s
383 -2.384316 18 H s 363 2.168133 16 H s
275 -1.729265 10 C s 373 1.550931 17 H s
219 -1.230805 8 C py 75 -1.178128 3 C pz
102 0.969548 4 C px 104 -0.923522 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.728446D-02
MO Center= -3.0D-01, -1.5D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.478758 3 C s 130 -5.242601 5 C s
323 2.885877 12 H s 43 -2.485681 2 C s
104 -2.446249 4 C pz 101 -2.187047 4 C s
162 1.813903 6 C pz 393 -1.811575 19 H s
74 1.419967 3 C py 159 1.416162 6 C s
Vector 49 Occ=0.000000D+00 E= 2.930463D-02
MO Center= 1.8D-01, -8.8D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.164936 5 C s 43 2.986207 2 C s
363 2.969290 16 H s 333 -2.730301 13 H s
103 2.706474 4 C py 275 2.576048 10 C s
159 -2.334902 6 C s 277 1.913415 10 C py
393 1.807937 19 H s 75 -1.791359 3 C pz
Vector 50 Occ=0.000000D+00 E= 3.758205D-02
MO Center= -6.7D-02, -6.5D-01, -7.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.185881 2 C s 159 -2.371295 6 C s
383 2.378743 18 H s 75 -2.006248 3 C pz
373 -1.966195 17 H s 333 -1.753730 13 H s
72 -1.597461 3 C s 101 1.478663 4 C s
132 -1.232341 5 C py 103 1.220045 4 C py
Vector 51 Occ=0.000000D+00 E= 4.846074D-02
MO Center= -7.6D-02, -2.3D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.042472 3 C s 343 -3.569405 14 H s
393 -3.451905 19 H s 130 -3.274862 5 C s
363 3.168149 16 H s 373 -2.773307 17 H s
333 2.697362 13 H s 133 -2.457889 5 C pz
307 2.116283 11 C pz 103 -2.017864 4 C py
Vector 52 Occ=0.000000D+00 E= 5.666534D-02
MO Center= 1.0D-01, 5.0D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.105131 14 H s 333 -4.248029 13 H s
132 -3.711385 5 C py 219 -3.001339 8 C py
101 2.748343 4 C s 103 2.721428 4 C py
393 -2.723232 19 H s 323 2.659552 12 H s
74 -2.212836 3 C py 353 -2.169378 15 H s
Vector 53 Occ=0.000000D+00 E= 6.025833D-02
MO Center= -8.6D-03, 3.8D-01, 9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.788396 3 C s 130 -4.475622 5 C s
343 3.207870 14 H s 393 -2.937436 19 H s
333 -2.395390 13 H s 104 -2.347743 4 C pz
323 2.210697 12 H s 73 2.150287 3 C px
373 2.040210 17 H s 103 2.012689 4 C py
Vector 54 Occ=0.000000D+00 E= 6.688246D-02
MO Center= 5.4D-01, -6.8D-02, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.199525 3 C s 43 -8.126925 2 C s
130 -6.130299 5 C s 101 -5.819450 4 C s
159 5.702749 6 C s 74 3.626330 3 C py
161 2.406520 6 C py 275 2.252928 10 C s
73 -1.963817 3 C px 46 1.833257 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.090971D-02
MO Center= -8.2D-01, 3.6D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.672560 3 C s 130 -8.530777 5 C s
101 -3.572586 4 C s 43 -3.331513 2 C s
104 -2.876243 4 C pz 75 -2.715739 3 C pz
159 2.466596 6 C s 307 2.388639 11 C pz
393 -2.343368 19 H s 74 2.262775 3 C py
Vector 56 Occ=0.000000D+00 E= 8.434944D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.084421 2 C s 75 -10.981966 3 C pz
159 -9.435516 6 C s 133 -8.562757 5 C pz
73 6.934828 3 C px 101 6.154227 4 C s
343 -5.647694 14 H s 131 5.507453 5 C px
130 -5.014480 5 C s 161 -4.428004 6 C py
Vector 57 Occ=0.000000D+00 E= 8.667557D-02
MO Center= -5.2D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.841435 2 C s 159 -8.910427 6 C s
101 6.554813 4 C s 75 -5.559007 3 C pz
72 -4.784872 3 C s 74 -4.002801 3 C py
333 -3.938622 13 H s 132 -3.897716 5 C py
133 -3.502601 5 C pz 103 3.020173 4 C py
Vector 58 Occ=0.000000D+00 E= 9.604054D-02
MO Center= -2.7D-01, -9.3D-01, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.712448 2 C s 219 6.417619 8 C py
306 -4.152757 11 C py 275 3.876627 10 C s
75 -3.713382 3 C pz 373 3.633769 17 H s
133 -3.401397 5 C pz 383 -3.260527 18 H s
393 -3.124096 19 H s 130 -2.966317 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011120D-01
MO Center= 3.7D-01, -3.6D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.743921 2 C s 219 5.360783 8 C py
159 -3.342615 6 C s 275 3.120603 10 C s
306 -3.109339 11 C py 131 2.969567 5 C px
343 -2.937167 14 H s 160 -2.838384 6 C px
133 -2.714123 5 C pz 75 -2.483433 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.053789D-01
MO Center= -1.4D-01, -6.1D-01, -4.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.973533 2 C s 75 -9.362894 3 C pz
159 -9.023550 6 C s 133 -7.376979 5 C pz
275 -7.240809 10 C s 393 -6.525436 19 H s
130 -6.084548 5 C s 73 5.655182 3 C px
162 5.135371 6 C pz 101 5.045826 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122883D-01
MO Center= 5.9D-01, 1.0D+00, -7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.129010 2 C s 72 -13.542893 3 C s
159 -12.590445 6 C s 132 -6.266955 5 C py
343 5.754526 14 H s 101 5.531405 4 C s
46 -4.689402 2 C pz 75 -4.676616 3 C pz
74 -4.247245 3 C py 161 -4.066697 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142467D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.852316 3 C s 275 8.839971 10 C s
307 6.262090 11 C pz 393 -6.190929 19 H s
130 -5.378906 5 C s 306 -4.735599 11 C py
305 -4.405493 11 C px 323 -3.767841 12 H s
75 -3.375301 3 C pz 74 3.005706 3 C py
Vector 63 Occ=0.000000D+00 E= 1.189185D-01
MO Center= 3.9D-01, 6.0D-01, -7.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.001963 3 C s 130 -10.292794 5 C s
159 7.445618 6 C s 275 6.838224 10 C s
43 -6.199101 2 C s 101 -5.764538 4 C s
74 5.626602 3 C py 104 -3.854087 4 C pz
103 3.508112 4 C py 343 -3.380868 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259478D-01
MO Center= -1.8D-02, -1.7D+00, -5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.356051 3 C s 130 -14.777959 5 C s
43 -14.612941 2 C s 275 -12.259100 10 C s
159 11.974167 6 C s 219 -8.731178 8 C py
101 -7.334865 4 C s 162 5.956310 6 C pz
74 5.621345 3 C py 307 4.986389 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280151D-01
MO Center= -2.9D-01, -9.0D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.891382 2 C s 159 -9.362735 6 C s
72 -6.160760 3 C s 275 -5.720967 10 C s
101 5.163636 4 C s 75 -4.880078 3 C pz
73 4.293766 3 C px 219 4.274476 8 C py
306 -4.230582 11 C py 161 -3.792660 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314641D-01
MO Center= -2.1D-01, 3.6D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.567106 3 C s 130 -6.319546 5 C s
43 4.484219 2 C s 323 -3.925544 12 H s
104 -3.731503 4 C pz 363 3.397926 16 H s
219 3.376412 8 C py 74 3.246494 3 C py
277 2.889596 10 C py 131 2.633419 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395504D-01
MO Center= -3.3D-02, -8.8D-01, 5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.282407 16 H s 277 4.023806 10 C py
373 -3.428993 17 H s 275 2.945527 10 C s
305 -2.414538 11 C px 306 2.332147 11 C py
43 -2.261467 2 C s 74 -2.046926 3 C py
162 2.007531 6 C pz 383 -1.976301 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405991D-01
MO Center= -5.4D-01, -5.0D-01, 4.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.602214 3 C s 43 -13.203794 2 C s
159 11.762029 6 C s 101 -7.384226 4 C s
74 6.699910 3 C py 130 -6.234077 5 C s
75 5.612167 3 C pz 46 5.295490 2 C pz
161 4.279308 6 C py 220 4.220361 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.455323D-01
MO Center= -5.1D-01, 3.3D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.204002 2 C s 159 -10.554524 6 C s
132 -8.408115 5 C py 73 7.817138 3 C px
104 -7.598916 4 C pz 75 -7.394211 3 C pz
130 -7.198985 5 C s 46 -6.849435 2 C pz
101 6.183862 4 C s 323 6.132683 12 H s
Vector 70 Occ=0.000000D+00 E= 1.492501D-01
MO Center= -2.8D-01, 2.3D-01, 1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.757697 3 C s 130 -6.624150 5 C s
104 -5.514006 4 C pz 275 -4.942262 10 C s
323 4.903177 12 H s 103 -4.775696 4 C py
101 -4.663211 4 C s 159 4.550710 6 C s
102 4.126839 4 C px 393 -3.804734 19 H s
Vector 71 Occ=0.000000D+00 E= 1.505681D-01
MO Center= 4.9D-01, 1.3D+00, -6.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.163865 2 C s 159 -9.419504 6 C s
103 8.861446 4 C py 333 -8.631415 13 H s
132 -8.531354 5 C py 75 -7.831557 3 C pz
101 7.528891 4 C s 130 -6.583782 5 C s
102 5.895313 4 C px 343 5.671452 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602771D-01
MO Center= 6.4D-02, 5.7D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.515808 14 H s 132 -7.051666 5 C py
162 -5.979268 6 C pz 133 5.922556 5 C pz
72 -5.641520 3 C s 220 4.706615 8 C pz
103 4.529640 4 C py 333 -3.782171 13 H s
353 -3.118684 15 H s 43 2.747365 2 C s
Vector 73 Occ=0.000000D+00 E= 1.640260D-01
MO Center= 3.0D-01, 7.5D-02, 3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.411100 3 C s 130 -19.908449 5 C s
43 -18.471153 2 C s 159 15.957236 6 C s
101 -14.391954 4 C s 74 9.778014 3 C py
104 -7.986011 4 C pz 75 6.442594 3 C pz
161 5.582694 6 C py 219 4.063388 8 C py
Vector 74 Occ=0.000000D+00 E= 1.641605D-01
MO Center= -3.2D-01, -1.3D+00, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.510926 3 C s 130 -15.330344 5 C s
393 -9.563384 19 H s 75 -9.165200 3 C pz
104 -7.835682 4 C pz 102 6.945346 4 C px
307 6.761053 11 C pz 323 6.128614 12 H s
363 5.208001 16 H s 133 -5.043779 5 C pz
Vector 75 Occ=0.000000D+00 E= 1.708542D-01
MO Center= 3.5D-01, -5.8D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.628376 3 C s 130 -5.586837 5 C s
103 5.185112 4 C py 43 -4.565004 2 C s
333 -4.309750 13 H s 306 3.701429 11 C py
307 3.497898 11 C pz 343 3.497506 14 H s
132 -3.251414 5 C py 45 2.926024 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810718D-01
MO Center= -4.8D-01, 4.9D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.810428 2 C s 130 -11.235167 5 C s
72 7.842353 3 C s 75 -7.732184 3 C pz
102 6.613795 4 C px 133 -6.622264 5 C pz
104 -6.354562 4 C pz 159 -6.070847 6 C s
333 5.578975 13 H s 74 4.579441 3 C py
Vector 77 Occ=0.000000D+00 E= 1.826266D-01
MO Center= 5.6D-01, -9.8D-01, -9.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.845580 5 C s 43 -16.993548 2 C s
104 14.490548 4 C pz 72 -13.475230 3 C s
75 11.303352 3 C pz 159 9.160593 6 C s
132 8.299165 5 C py 73 -7.595873 3 C px
102 -7.034087 4 C px 218 -6.514305 8 C px
Vector 78 Occ=0.000000D+00 E= 1.926733D-01
MO Center= 1.6D-01, 1.5D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.841347 2 C s 72 -17.126851 3 C s
159 -15.089785 6 C s 101 9.070893 4 C s
46 -6.057750 2 C pz 73 5.536772 3 C px
131 5.112877 5 C px 104 -4.545133 4 C pz
74 -4.483859 3 C py 130 4.274950 5 C s
Vector 79 Occ=0.000000D+00 E= 1.978124D-01
MO Center= -8.3D-02, 1.3D-02, 9.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.370543 2 C s 75 -10.555002 3 C pz
159 -10.554419 6 C s 73 10.050124 3 C px
130 -9.630985 5 C s 161 -8.064929 6 C py
131 7.347627 5 C px 306 -6.570675 11 C py
133 -6.372039 5 C pz 104 -5.308332 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024373D-01
MO Center= 2.5D-01, 8.0D-02, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.456059 3 C s 130 -37.513978 5 C s
104 -16.893709 4 C pz 101 -14.009465 4 C s
74 11.347170 3 C py 159 9.869941 6 C s
102 9.746524 4 C px 43 -8.081565 2 C s
161 6.477919 6 C py 75 -5.699901 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072237D-01
MO Center= 5.5D-01, -9.2D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.432747 3 C s 130 -31.510447 5 C s
133 -14.342554 5 C pz 219 13.591247 8 C py
74 12.746547 3 C py 75 -12.513261 3 C pz
162 10.563678 6 C pz 104 -10.412561 4 C pz
101 -10.043360 4 C s 275 9.398255 10 C s
Vector 82 Occ=0.000000D+00 E= 2.238696D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.544386 2 C s 159 -16.457303 6 C s
72 -11.242800 3 C s 132 -10.252328 5 C py
104 -8.829147 4 C pz 219 -8.778650 8 C py
46 -7.634064 2 C pz 101 6.102109 4 C s
162 6.115881 6 C pz 102 5.986718 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350616D-01
MO Center= 3.9D-01, -4.0D-01, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.261864 3 C s 219 -12.098570 8 C py
275 -11.236576 10 C s 130 -9.619696 5 C s
73 6.654798 3 C px 220 -5.569075 8 C pz
104 -5.240089 4 C pz 75 -4.683516 3 C pz
213 4.495788 8 C s 217 4.267962 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411110D-01
MO Center= 4.7D-02, 1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.309201 5 C s 72 47.330718 3 C s
104 -26.413340 4 C pz 75 -24.282185 3 C pz
43 19.233924 2 C s 102 18.596992 4 C px
133 -15.861625 5 C pz 132 -14.291816 5 C py
73 12.750647 3 C px 103 11.454727 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460886D-01
MO Center= 7.0D-02, -1.3D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.838588 3 C s 130 -15.295591 5 C s
101 -14.490097 4 C s 159 12.884183 6 C s
43 -11.734519 2 C s 275 11.673632 10 C s
74 9.901073 3 C py 219 8.557961 8 C py
104 -7.710246 4 C pz 75 7.073098 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.519921D-01
MO Center= 4.7D-01, -3.4D-02, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.438725 5 C s 72 -21.197941 3 C s
104 11.962761 4 C pz 75 11.718634 3 C pz
73 -10.971214 3 C px 132 10.869867 5 C py
219 10.644238 8 C py 43 -9.932760 2 C s
306 -7.206559 11 C py 159 6.988505 6 C s
Vector 87 Occ=0.000000D+00 E= 2.574242D-01
MO Center= 2.3D-01, 2.2D-01, 1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.002898 3 C s 130 -17.489052 5 C s
104 -11.332697 4 C pz 219 10.872837 8 C py
306 -8.518313 11 C py 101 -7.069010 4 C s
74 7.033107 3 C py 393 -5.833059 19 H s
73 4.655929 3 C px 102 4.555928 4 C px
Vector 88 Occ=0.000000D+00 E= 2.618155D-01
MO Center= 1.6D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.735866 2 C s 72 -44.286181 3 C s
159 -39.423010 6 C s 101 25.334168 4 C s
75 -19.369065 3 C pz 74 -16.230234 3 C py
161 -14.773367 6 C py 130 11.829460 5 C s
73 11.726404 3 C px 162 -10.786503 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670358D-01
MO Center= -3.6D-01, 2.1D-01, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.761914 2 C s 159 -40.877655 6 C s
72 -28.523785 3 C s 75 -26.081428 3 C pz
101 23.861966 4 C s 132 -18.843944 5 C py
73 15.390707 3 C px 74 -10.194890 3 C py
275 10.028663 10 C s 104 -9.796698 4 C pz
Vector 90 Occ=0.000000D+00 E= 2.729823D-01
MO Center= -3.0D-01, 5.3D-01, 7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.406403 3 C s 130 -15.694135 5 C s
133 -7.914037 5 C pz 275 7.423192 10 C s
307 7.379992 11 C pz 162 6.830021 6 C pz
75 -6.566441 3 C pz 43 -6.403107 2 C s
101 -5.883402 4 C s 104 -5.299937 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.771046D-01
MO Center= 7.6D-01, 7.3D-02, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.612074 2 C s 159 -29.525742 6 C s
75 -23.126542 3 C pz 133 -16.449889 5 C pz
73 14.156605 3 C px 130 -13.781082 5 C s
101 13.576122 4 C s 104 -11.902439 4 C pz
131 10.234793 5 C px 161 -8.848548 6 C py
Vector 92 Occ=0.000000D+00 E= 2.873865D-01
MO Center= -4.3D-02, -2.7D-01, -8.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.370374 3 C s 130 -24.713513 5 C s
275 -17.636939 10 C s 104 -13.945630 4 C pz
219 -10.003776 8 C py 102 8.790078 4 C px
132 -8.042746 5 C py 75 -7.010212 3 C pz
133 -6.281765 5 C pz 307 6.244550 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901692D-01
MO Center= -1.3D-01, 3.0D-01, 7.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.461152 2 C s 130 -19.996808 5 C s
75 -15.231302 3 C pz 72 14.648498 3 C s
275 -13.723742 10 C s 132 -12.356467 5 C py
104 -12.234036 4 C pz 159 -10.165589 6 C s
73 9.354508 3 C px 102 7.739270 4 C px
Vector 94 Occ=0.000000D+00 E= 2.934242D-01
MO Center= -3.3D-02, 7.6D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.353944 3 C s 307 10.348445 11 C pz
219 -10.125407 8 C py 75 -10.047835 3 C pz
220 -9.945288 8 C pz 130 -8.483600 5 C s
133 -7.457083 5 C pz 162 5.907880 6 C pz
73 5.784890 3 C px 103 -5.473975 4 C py
Vector 95 Occ=0.000000D+00 E= 3.043744D-01
MO Center= -3.0D-02, 6.3D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.560093 5 C s 43 -28.788450 2 C s
72 -26.430063 3 C s 104 25.825936 4 C pz
75 22.904043 3 C pz 132 21.540637 5 C py
159 16.932917 6 C s 102 -16.459520 4 C px
73 -13.742246 3 C px 46 9.632590 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136189D-01
MO Center= -2.9D-01, -1.3D+00, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.757283 3 C s 130 -12.616540 5 C s
43 -11.763060 2 C s 159 9.973315 6 C s
101 -8.504696 4 C s 74 7.383761 3 C py
275 5.602813 10 C s 161 4.968750 6 C py
160 -3.857898 6 C px 104 -3.783054 4 C pz
Vector 97 Occ=0.000000D+00 E= 3.233120D-01
MO Center= -6.8D-02, -4.3D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.734394 3 C s 130 -32.159751 5 C s
43 -22.125610 2 C s 159 20.284544 6 C s
101 -17.600618 4 C s 104 -14.626841 4 C pz
74 13.336932 3 C py 161 9.982259 6 C py
102 9.322357 4 C px 219 -6.615109 8 C py
Vector 98 Occ=0.000000D+00 E= 3.286865D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.111888 3 C s 130 -32.461332 5 C s
43 16.857940 2 C s 104 -15.844266 4 C pz
133 -13.286340 5 C pz 75 -13.149018 3 C pz
74 12.852316 3 C py 102 9.924033 4 C px
73 8.171772 3 C px 188 8.016754 7 O s
Vector 99 Occ=0.000000D+00 E= 3.389662D-01
MO Center= 3.9D-01, 6.7D-03, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.030656 5 C s 72 7.304619 3 C s
246 6.054026 9 O s 161 5.620039 6 C py
132 -5.418904 5 C py 343 5.332099 14 H s
101 -5.180074 4 C s 126 -5.119604 5 C s
104 -4.978482 4 C pz 219 -4.965818 8 C py
Vector 100 Occ=0.000000D+00 E= 3.485188D-01
MO Center= 4.5D-01, -4.0D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.286017 2 C s 159 -17.019083 6 C s
72 -16.368364 3 C s 74 -13.460819 3 C py
219 -11.836144 8 C py 132 -10.750448 5 C py
101 10.440839 4 C s 306 9.702977 11 C py
75 -6.380779 3 C pz 103 5.695187 4 C py
Vector 101 Occ=0.000000D+00 E= 3.579568D-01
MO Center= 5.5D-01, -1.6D-01, 3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -20.390754 3 C s 43 20.046025 2 C s
159 -17.263564 6 C s 103 -11.954986 4 C py
75 -11.124322 3 C pz 101 10.375472 4 C s
161 -10.104453 6 C py 246 -8.600888 9 O s
130 8.212516 5 C s 393 -7.605660 19 H s
Vector 102 Occ=0.000000D+00 E= 3.596754D-01
MO Center= -4.5D-01, 6.8D-02, 8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.341262 3 C s 130 -23.314664 5 C s
159 21.626190 6 C s 43 -18.800535 2 C s
74 18.477027 3 C py 101 -16.116130 4 C s
306 -10.387793 11 C py 104 -8.499638 4 C pz
275 7.727708 10 C s 393 -6.431223 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634250D-01
MO Center= 1.1D-01, 2.1D-02, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.297868 2 C s 130 -11.237510 5 C s
104 -9.152235 4 C pz 159 -8.381994 6 C s
75 -7.816230 3 C pz 132 -7.773432 5 C py
102 5.971346 4 C px 103 4.919718 4 C py
73 4.558999 3 C px 72 4.279174 3 C s
Vector 104 Occ=0.000000D+00 E= 3.663133D-01
MO Center= -2.7D-02, 1.5D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.525555 2 C s 159 -20.781701 6 C s
75 -12.816077 3 C pz 162 -10.068623 6 C pz
104 -9.928072 4 C pz 72 -8.920497 3 C s
130 -8.728064 5 C s 101 8.418776 4 C s
73 7.994221 3 C px 161 -7.876348 6 C py
Vector 105 Occ=0.000000D+00 E= 3.815860D-01
MO Center= 7.5D-02, 1.2D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.288406 3 C s 130 -22.135676 5 C s
43 9.835620 2 C s 104 -9.025924 4 C pz
74 8.188509 3 C py 132 -7.986378 5 C py
75 -7.293158 3 C pz 188 7.230063 7 O s
102 6.009046 4 C px 14 -5.966544 1 O s
Vector 106 Occ=0.000000D+00 E= 3.864681D-01
MO Center= -2.8D-01, 2.7D-01, 7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.088468 3 C s 130 -10.351920 5 C s
104 -5.634654 4 C pz 68 4.880089 3 C s
103 4.118562 4 C py 75 -4.083474 3 C pz
102 3.570129 4 C px 275 -3.383978 10 C s
300 -3.390519 11 C s 132 -3.084771 5 C py
Vector 107 Occ=0.000000D+00 E= 3.934405D-01
MO Center= 3.5D-01, -4.4D-01, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.107304 3 C s 159 23.123134 6 C s
43 -22.951653 2 C s 101 -16.171597 4 C s
130 -14.008118 5 C s 74 13.378962 3 C py
219 9.693191 8 C py 275 9.524079 10 C s
75 8.556193 3 C pz 306 -7.001020 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291753D-01
MO Center= -2.2D-01, -5.8D-01, -3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.943464 5 C s 72 -12.056419 3 C s
75 11.916460 3 C pz 43 -10.729545 2 C s
104 8.257050 4 C pz 159 8.130128 6 C s
73 -7.260139 3 C px 133 6.634432 5 C pz
300 6.172762 11 C s 102 -5.412657 4 C px
Vector 109 Occ=0.000000D+00 E= 4.385567D-01
MO Center= -4.0D-02, -8.4D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.391274 2 C s 159 -6.671519 6 C s
72 -6.401269 3 C s 306 -4.956583 11 C py
300 4.690646 11 C s 39 -4.553009 2 C s
219 3.933939 8 C py 75 -3.655588 3 C pz
188 3.398827 7 O s 45 -3.298811 2 C py
Vector 110 Occ=0.000000D+00 E= 4.481584D-01
MO Center= 3.2D-01, -1.2D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.769954 2 C s 159 -28.582815 6 C s
75 -21.224361 3 C pz 101 15.454045 4 C s
72 -13.853112 3 C s 73 12.564573 3 C px
74 -10.136456 3 C py 188 9.186445 7 O s
132 -8.859021 5 C py 133 -8.545641 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606849D-01
MO Center= 4.2D-02, 1.2D+00, 4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.380658 5 C s 72 -12.329397 3 C s
75 7.608781 3 C pz 104 5.929293 4 C pz
132 4.747355 5 C py 73 -4.597121 3 C px
213 4.606393 8 C s 14 -4.503467 1 O s
43 -4.380884 2 C s 219 -4.261982 8 C py
Vector 112 Occ=0.000000D+00 E= 4.666434D-01
MO Center= 7.6D-02, -1.9D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.834732 2 C s 300 6.819297 11 C s
159 -5.652884 6 C s 155 -5.229403 6 C s
188 5.122327 7 O s 97 -4.422805 4 C s
162 4.407302 6 C pz 213 -4.006262 8 C s
130 -2.912881 5 C s 45 -2.883966 2 C py
Vector 113 Occ=0.000000D+00 E= 4.802371D-01
MO Center= -4.9D-01, 9.2D-01, 6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.228451 3 C s 43 -15.885414 2 C s
159 13.030674 6 C s 130 -10.049099 5 C s
39 -7.356368 2 C s 101 -7.170118 4 C s
14 5.250280 1 O s 126 5.061105 5 C s
74 4.889583 3 C py 188 -4.863322 7 O s
Vector 114 Occ=0.000000D+00 E= 4.844630D-01
MO Center= 1.1D-01, 6.5D-01, -1.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -4.704019 8 C py 43 4.426513 2 C s
126 4.350825 5 C s 300 4.312273 11 C s
97 -3.950823 4 C s 75 -3.689620 3 C pz
271 -3.379977 10 C s 130 -3.126629 5 C s
275 -3.124228 10 C s 220 -2.960556 8 C pz
Vector 115 Occ=0.000000D+00 E= 5.044181D-01
MO Center= -2.2D-01, 9.7D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.617782 4 C s 75 12.452619 3 C pz
130 12.105741 5 C s 43 -9.651553 2 C s
126 -8.303040 5 C s 159 8.079913 6 C s
73 -7.868210 3 C px 132 7.296169 5 C py
300 6.874467 11 C s 72 -6.124399 3 C s
center of mass
--------------
x = 0.05988362 y = 0.06974087 z = 0.08757605
moments of inertia (a.u.)
------------------
2953.470747860446 380.460705850916 676.138985403692
380.460705850916 1630.326746977526 -894.819098247912
676.138985403692 -894.819098247912 2142.335933199907
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.636213 -2.585022 -2.585022 5.806256
1 0 1 0 -0.870779 -0.698515 -0.698515 0.526251
1 0 0 1 -1.519304 -1.886356 -1.886356 2.253408
2 2 0 0 -47.683894 -135.676739 -135.676739 223.669584
2 1 1 0 5.429295 97.966435 97.966435 -190.503576
2 1 0 1 -1.882288 181.036364 181.036364 -363.955016
2 0 2 0 -51.874490 -500.595006 -500.595006 949.315522
2 0 1 1 -6.304378 -239.814710 -239.814710 473.325042
2 0 0 2 -46.186364 -355.908607 -355.908607 665.630850
Line search:
step= 1.00 grad=-9.2D-06 hess= 3.4D-06 energy= -535.491324 mode=downhill
new step= 1.34 predicted energy= -535.491325
--------
Step 14
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33162190 2.73871744 2.51301946
2 C 6.0000 -1.22173243 1.55825838 2.26168595
3 C 6.0000 -0.52199608 1.00559076 1.08921037
4 C 6.0000 0.08846557 1.84218728 0.15061189
5 C 6.0000 0.74113322 1.28064413 -0.92742692
6 C 6.0000 0.80592406 -0.10585487 -1.10053689
7 O 8.0000 1.49991843 -0.65013014 -2.14598111
8 C 6.0000 0.17286219 -0.95708690 -0.17796179
9 O 8.0000 0.16375412 -2.31995160 -0.20570227
10 C 6.0000 0.25552750 -3.04402496 -1.43774480
11 C 6.0000 -0.47359221 -0.37461390 0.90850046
12 H 1.0000 -1.66418191 0.79790945 2.93576553
13 H 1.0000 0.04529396 2.91290211 0.28579709
14 H 1.0000 1.23267065 1.91382827 -1.65738171
15 H 1.0000 1.87204254 0.05716131 -2.68106566
16 H 1.0000 0.03427089 -4.07446798 -1.17389054
17 H 1.0000 1.24773669 -2.97768542 -1.87363399
18 H 1.0000 -0.48454040 -2.68655761 -2.15504761
19 H 1.0000 -0.94743139 -1.03738613 1.62102340
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3336471759
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.8048925978 0.5393072905 2.2493120619
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.26210E-07
Largest S eigenvalue : 8.38508E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.26D-07 1.60D-06 3.51D-06 6.00D-06 8.39D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 940.9
Time prior to 1st pass: 940.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913213480 -1.12D+03 4.23D-05 2.34D-05 945.9
d= 0,ls=0.0,diis 2 -535.4913253128 -3.96D-06 5.52D-06 1.97D-06 950.8
d= 0,ls=0.0,diis 3 -535.4913247484 5.64D-07 3.61D-06 8.39D-06 955.8
Total DFT energy = -535.491324748405
One electron energy = -1881.000315906428
Coulomb energy = 836.413035114398
Exchange-Corr. energy = -72.237691132232
Nuclear repulsion energy = 581.333647175857
Numeric. integr. density = 79.999989115786
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019332D+01
MO Center= -2.6D-01, 1.4D+00, 6.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.425296 3 C s 88 -0.370159 4 C s
60 0.340587 3 C s 89 -0.296481 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097735D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467167 7 O s 184 0.319961 7 O s
238 0.182213 9 O s 176 -0.158540 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071113D+00
MO Center= 3.6D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469954 9 O s 242 0.325593 9 O s
180 -0.200424 7 O s 184 -0.163022 7 O s
213 0.158359 8 C s 234 -0.158696 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046661D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483256 1 O s 10 0.315387 1 O s
35 0.215082 2 C s 2 -0.164871 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780800D-01
MO Center= 8.3D-02, 4.3D-01, 6.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221712 3 C s 296 0.216833 11 C s
93 0.209486 4 C s 122 0.198410 5 C s
151 0.173798 6 C s 209 0.172825 8 C s
Vector 16 Occ=2.000000D+00 E=-7.805310D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.261240 8 C s 93 -0.237145 4 C s
122 -0.200134 5 C s 267 -0.193153 10 C s
296 0.175094 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784040D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270026 3 C s 151 -0.249358 6 C s
122 -0.212587 5 C s 296 0.177885 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112504D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.331739 10 C s 93 -0.170314 4 C s
151 0.157201 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671821D-01
MO Center= 6.6D-02, -7.7D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218457 11 C s 35 0.201566 2 C s
151 0.174092 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445798D-01
MO Center= 8.0D-02, 7.4D-01, 7.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229699 4 C s 35 -0.188850 2 C s
122 -0.188003 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805560D-01
MO Center= -1.6D-01, -2.8D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223980 2 C s 209 0.171751 8 C s
Vector 22 Occ=2.000000D+00 E=-5.746494D-01
MO Center= 6.8D-01, -4.8D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.193494 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342940D-01
MO Center= -9.2D-02, 8.4D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121728 9 O py 38 0.120058 2 C pz
321 0.110978 12 H s 96 -0.109680 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088640D-01
MO Center= -1.4D-02, -5.1D-01, 4.7D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163176 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911992D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191729 3 C s 130 -0.155076 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815267D-01
MO Center= 3.4D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181271 9 O px 268 0.181100 10 C px
243 0.156768 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594258D-01
MO Center= -3.9D-02, 7.0D-01, 2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139001 6 C s 299 0.137344 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.502117D-01
MO Center= -1.0D-01, 3.8D-01, 2.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127167 7 O py 298 0.120197 11 C py
391 -0.116493 19 H s 8 0.115791 1 O py
Vector 29 Occ=2.000000D+00 E=-4.448434D-01
MO Center= 3.8D-02, -7.3D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.142765 10 C py
Vector 30 Occ=2.000000D+00 E=-4.344538D-01
MO Center= 4.7D-01, -3.5D-01, -8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.191866 7 O px 185 0.167823 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216115D-01
MO Center= -7.6D-02, 1.2D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190261 1 O py 72 -0.179802 3 C s
182 -0.164279 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065224D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.218762 1 O px 36 0.187821 2 C px
11 0.181681 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957063D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194225 7 O py 186 0.160063 7 O py
96 -0.150697 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857143D-01
MO Center= 5.1D-04, 2.4D-01, 2.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183761 4 C py 66 -0.155353 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702657D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.147425 7 O px 185 0.136916 7 O px
239 -0.133254 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437777D-01
MO Center= 1.2D-01, -6.6D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.190759 9 O pz 245 0.176663 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.268117D-01
MO Center= 2.0D-01, -1.0D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252354 9 O px 243 0.238376 9 O px
235 0.173798 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660974D-01
MO Center= 7.3D-02, 4.8D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189006 5 C px 297 -0.178884 11 C px
127 0.167349 5 C px 301 -0.156375 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620273D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.324935 1 O pz 13 0.302682 1 O pz
5 0.224990 1 O pz 43 0.203877 2 C s
7 -0.180692 1 O px 11 -0.168374 1 O px
322 -0.164687 12 H s
Vector 40 Occ=2.000000D+00 E=-2.357471D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207359 9 O px 243 0.203652 9 O px
210 -0.161935 8 C px 214 -0.157251 8 C px
Vector 41 Occ=0.000000D+00 E=-6.741605D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274464 2 C px 156 0.208856 6 C px
11 -0.201589 1 O px 36 0.202440 2 C px
73 0.187406 3 C px 102 -0.187908 4 C px
7 -0.186220 1 O px 42 0.166953 2 C pz
152 0.156376 6 C px 158 0.152725 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.004127D-02
MO Center= 1.6D-01, 4.5D-01, -5.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.525703 8 C py 305 -0.477968 11 C px
275 0.466151 10 C s 131 -0.416640 5 C px
220 0.417279 8 C pz 102 0.347485 4 C px
218 0.344350 8 C px 133 -0.321756 5 C pz
307 -0.312211 11 C pz 127 -0.279857 5 C px
Vector 43 Occ=0.000000D+00 E=-2.466990D-02
MO Center= 1.9D+00, 4.3D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.721928 14 H s 275 -1.541090 10 C s
43 -1.110428 2 C s 353 1.088837 15 H s
133 1.077776 5 C pz 75 0.921024 3 C pz
131 -0.788510 5 C px 219 -0.688449 8 C py
383 0.568250 18 H s 132 -0.561435 5 C py
Vector 44 Occ=0.000000D+00 E=-3.145426D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.214197 10 C s 43 1.853458 2 C s
393 -1.618733 19 H s 383 -1.485156 18 H s
130 -1.387548 5 C s 363 -1.387627 16 H s
343 1.121386 14 H s 75 -1.082378 3 C pz
306 -1.050854 11 C py 307 1.050191 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.519819D-03
MO Center= -3.5D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.503521 3 C s 343 -2.388180 14 H s
43 2.348278 2 C s 133 -2.064040 5 C pz
393 -2.001244 19 H s 323 -1.959133 12 H s
75 -1.689413 3 C pz 130 -1.427081 5 C s
306 -1.373828 11 C py 131 1.356891 5 C px
Vector 46 Occ=0.000000D+00 E= 1.496154D-02
MO Center= -1.0D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.268845 5 C s 275 2.238553 10 C s
333 -2.212213 13 H s 393 2.081465 19 H s
43 -1.907138 2 C s 343 -1.685862 14 H s
72 -1.622249 3 C s 306 1.547953 11 C py
103 1.477894 4 C py 383 -1.239977 18 H s
Vector 47 Occ=0.000000D+00 E= 2.310126D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.551554 3 C s 130 -2.462281 5 C s
383 -2.382829 18 H s 363 2.172706 16 H s
275 -1.737703 10 C s 373 1.550366 17 H s
219 -1.235560 8 C py 75 -1.183967 3 C pz
102 0.975855 4 C px 104 -0.933084 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.729696D-02
MO Center= -3.1D-01, -1.6D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.458775 3 C s 130 -5.222577 5 C s
323 2.892361 12 H s 43 -2.497576 2 C s
104 -2.441951 4 C pz 101 -2.183380 4 C s
393 -1.823444 19 H s 162 1.804017 6 C pz
74 1.419934 3 C py 159 1.423841 6 C s
Vector 49 Occ=0.000000D+00 E= 2.933024D-02
MO Center= 1.8D-01, -8.6D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.196926 5 C s 43 2.978928 2 C s
363 2.961475 16 H s 333 -2.734867 13 H s
103 2.711457 4 C py 275 2.565822 10 C s
159 -2.334838 6 C s 277 1.905833 10 C py
75 -1.799672 3 C pz 393 1.797205 19 H s
Vector 50 Occ=0.000000D+00 E= 3.756038D-02
MO Center= -7.1D-02, -6.5D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.199672 2 C s 159 -2.380212 6 C s
383 2.382425 18 H s 75 -2.005029 3 C pz
373 -1.957695 17 H s 333 -1.761419 13 H s
72 -1.612732 3 C s 101 1.487607 4 C s
132 -1.236114 5 C py 103 1.225198 4 C py
Vector 51 Occ=0.000000D+00 E= 4.849058D-02
MO Center= -7.1D-02, -2.4D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.022673 3 C s 343 -3.559018 14 H s
393 -3.452585 19 H s 130 -3.282435 5 C s
363 3.165068 16 H s 373 -2.781576 17 H s
333 2.684277 13 H s 133 -2.462807 5 C pz
307 2.117989 11 C pz 103 -2.009732 4 C py
Vector 52 Occ=0.000000D+00 E= 5.664960D-02
MO Center= 1.0D-01, 5.0D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.108153 14 H s 333 -4.248112 13 H s
132 -3.703354 5 C py 219 -3.001162 8 C py
101 2.740212 4 C s 103 2.720358 4 C py
393 -2.713683 19 H s 323 2.655874 12 H s
74 -2.208278 3 C py 353 -2.166500 15 H s
Vector 53 Occ=0.000000D+00 E= 6.027744D-02
MO Center= -8.2D-03, 3.8D-01, 9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.785959 3 C s 130 -4.469685 5 C s
343 3.212745 14 H s 393 -2.933875 19 H s
333 -2.395674 13 H s 104 -2.344443 4 C pz
323 2.208119 12 H s 73 2.140974 3 C px
373 2.037518 17 H s 103 2.013709 4 C py
Vector 54 Occ=0.000000D+00 E= 6.689614D-02
MO Center= 5.4D-01, -6.3D-02, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.150021 3 C s 43 -8.082390 2 C s
130 -6.122675 5 C s 101 -5.805788 4 C s
159 5.673074 6 C s 74 3.627259 3 C py
161 2.400857 6 C py 275 2.262399 10 C s
73 -1.960788 3 C px 46 1.826250 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.087617D-02
MO Center= -8.2D-01, 3.2D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.703746 3 C s 130 -8.544178 5 C s
101 -3.589874 4 C s 43 -3.391361 2 C s
104 -2.874085 4 C pz 75 -2.695187 3 C pz
159 2.503409 6 C s 307 2.396007 11 C pz
393 -2.352697 19 H s 74 2.279229 3 C py
Vector 56 Occ=0.000000D+00 E= 8.436760D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.996717 2 C s 75 -10.944668 3 C pz
159 -9.383181 6 C s 133 -8.552795 5 C pz
73 6.912939 3 C px 101 6.130993 4 C s
343 -5.651775 14 H s 131 5.495173 5 C px
130 -5.008311 5 C s 161 -4.427441 6 C py
Vector 57 Occ=0.000000D+00 E= 8.667689D-02
MO Center= -4.5D-02, 9.8D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.914795 2 C s 159 -8.960950 6 C s
101 6.597842 4 C s 75 -5.603112 3 C pz
72 -4.801467 3 C s 74 -4.016749 3 C py
132 -3.914144 5 C py 333 -3.933534 13 H s
133 -3.541743 5 C pz 103 3.019362 4 C py
Vector 58 Occ=0.000000D+00 E= 9.607955D-02
MO Center= -2.7D-01, -9.3D-01, 1.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.717386 2 C s 219 6.417845 8 C py
306 -4.151210 11 C py 275 3.878159 10 C s
75 -3.713005 3 C pz 373 3.640266 17 H s
133 -3.396928 5 C pz 383 -3.265205 18 H s
393 -3.118328 19 H s 130 -2.973556 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011124D-01
MO Center= 3.7D-01, -3.6D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.755708 2 C s 219 5.356127 8 C py
159 -3.350400 6 C s 275 3.112451 10 C s
306 -3.105503 11 C py 131 2.981275 5 C px
343 -2.949234 14 H s 160 -2.844550 6 C px
133 -2.740636 5 C pz 75 -2.504600 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.053454D-01
MO Center= -1.4D-01, -6.1D-01, -4.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.931486 2 C s 75 -9.320049 3 C pz
159 -9.007106 6 C s 133 -7.361690 5 C pz
275 -7.202622 10 C s 393 -6.513017 19 H s
130 -6.031830 5 C s 73 5.630717 3 C px
162 5.123746 6 C pz 101 5.049913 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122917D-01
MO Center= 5.9D-01, 1.0D+00, -7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.151903 2 C s 72 -13.561362 3 C s
159 -12.613739 6 C s 132 -6.277482 5 C py
343 5.755635 14 H s 101 5.551135 4 C s
46 -4.698873 2 C pz 75 -4.679820 3 C pz
74 -4.257207 3 C py 161 -4.075326 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142515D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.865885 3 C s 275 8.811463 10 C s
307 6.275189 11 C pz 393 -6.203950 19 H s
130 -5.416450 5 C s 306 -4.739125 11 C py
305 -4.417909 11 C px 323 -3.764902 12 H s
75 -3.397330 3 C pz 74 3.010458 3 C py
Vector 63 Occ=0.000000D+00 E= 1.189248D-01
MO Center= 3.9D-01, 6.0D-01, -7.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.962470 3 C s 130 -10.309060 5 C s
159 7.399886 6 C s 275 6.807590 10 C s
43 -6.131392 2 C s 101 -5.733333 4 C s
74 5.625670 3 C py 104 -3.868938 4 C pz
103 3.499466 4 C py 343 -3.373612 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259463D-01
MO Center= -1.5D-02, -1.7D+00, -5.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.300366 3 C s 130 -14.807556 5 C s
43 -14.528436 2 C s 275 -12.295334 10 C s
159 11.903059 6 C s 219 -8.731492 8 C py
101 -7.295436 4 C s 162 5.955062 6 C pz
74 5.619649 3 C py 307 5.005575 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280070D-01
MO Center= -2.9D-01, -9.0D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.949454 2 C s 159 -9.415751 6 C s
72 -6.240864 3 C s 275 -5.734939 10 C s
101 5.211568 4 C s 75 -4.898038 3 C pz
73 4.309302 3 C px 219 4.279702 8 C py
306 -4.235390 11 C py 161 -3.817531 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314652D-01
MO Center= -2.1D-01, 3.5D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.482619 3 C s 130 -6.272864 5 C s
43 4.479656 2 C s 323 -3.920635 12 H s
104 -3.712227 4 C pz 219 3.407371 8 C py
363 3.414640 16 H s 74 3.232950 3 C py
277 2.916320 10 C py 131 2.621787 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395436D-01
MO Center= -3.1D-02, -8.6D-01, 6.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.214828 16 H s 277 3.983452 10 C py
373 -3.434694 17 H s 275 2.974446 10 C s
305 -2.437135 11 C px 43 -2.415197 2 C s
306 2.326502 11 C py 72 2.008971 3 C s
162 1.974294 6 C pz 74 -1.956869 3 C py
Vector 68 Occ=0.000000D+00 E= 1.406208D-01
MO Center= -5.4D-01, -5.0D-01, 3.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.678369 3 C s 43 -13.270727 2 C s
159 11.842927 6 C s 101 -7.415211 4 C s
74 6.760250 3 C py 130 -6.248358 5 C s
75 5.630968 3 C pz 46 5.331585 2 C pz
161 4.287944 6 C py 220 4.200694 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.455605D-01
MO Center= -5.1D-01, 3.3D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.145529 2 C s 159 -10.517479 6 C s
132 -8.419299 5 C py 73 7.805617 3 C px
104 -7.600145 4 C pz 75 -7.362397 3 C pz
130 -7.204409 5 C s 46 -6.823931 2 C pz
101 6.178654 4 C s 323 6.121140 12 H s
Vector 70 Occ=0.000000D+00 E= 1.492510D-01
MO Center= -2.8D-01, 2.3D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.710033 3 C s 130 -6.552662 5 C s
104 -5.482467 4 C pz 275 -4.920092 10 C s
323 4.914686 12 H s 103 -4.831403 4 C py
101 -4.683450 4 C s 159 4.590153 6 C s
102 4.080906 4 C px 393 -3.816642 19 H s
Vector 71 Occ=0.000000D+00 E= 1.505609D-01
MO Center= 4.9D-01, 1.2D+00, -6.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.107157 2 C s 159 -9.378338 6 C s
103 8.814752 4 C py 333 -8.603016 13 H s
132 -8.494064 5 C py 75 -7.810366 3 C pz
101 7.503902 4 C s 130 -6.605513 5 C s
102 5.917033 4 C px 343 5.648338 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602719D-01
MO Center= 6.9D-02, 5.8D-01, -2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.516381 14 H s 132 -7.028560 5 C py
162 -6.016235 6 C pz 133 5.946141 5 C pz
72 -5.890378 3 C s 220 4.681705 8 C pz
103 4.538977 4 C py 333 -3.796920 13 H s
353 -3.128902 15 H s 43 2.816854 2 C s
Vector 73 Occ=0.000000D+00 E= 1.640248D-01
MO Center= 9.4D-02, -9.5D-02, 4.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.069020 3 C s 130 -22.866233 5 C s
43 -17.361313 2 C s 159 15.193144 6 C s
101 -14.533175 4 C s 74 10.573582 3 C py
104 -9.541368 4 C pz 161 5.891883 6 C py
393 -4.720212 19 H s 75 4.231853 3 C pz
Vector 74 Occ=0.000000D+00 E= 1.641860D-01
MO Center= -1.3D-01, -1.2D+00, 2.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.482448 5 C s 75 10.371450 3 C pz
393 8.756108 19 H s 72 -8.034636 3 C s
43 -7.059135 2 C s 307 -6.548513 11 C pz
102 -6.201746 4 C px 104 5.863333 4 C pz
323 -5.683300 12 H s 133 5.339058 5 C pz
Vector 75 Occ=0.000000D+00 E= 1.708584D-01
MO Center= 3.5D-01, -5.9D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.538943 3 C s 130 -5.549945 5 C s
103 5.174707 4 C py 43 -4.495587 2 C s
333 -4.307320 13 H s 306 3.689911 11 C py
307 3.511515 11 C pz 343 3.488441 14 H s
132 -3.263406 5 C py 45 2.921360 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810624D-01
MO Center= -4.8D-01, 4.7D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.943253 2 C s 130 -11.318199 5 C s
72 7.853513 3 C s 75 -7.799656 3 C pz
102 6.649809 4 C px 133 -6.643605 5 C pz
104 -6.445852 4 C pz 159 -6.162406 6 C s
333 5.550119 13 H s 74 4.561142 3 C py
Vector 77 Occ=0.000000D+00 E= 1.826801D-01
MO Center= 5.6D-01, -9.7D-01, -9.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.818163 5 C s 43 -16.904935 2 C s
104 14.493209 4 C pz 72 -13.446860 3 C s
75 11.232952 3 C pz 159 9.131402 6 C s
132 8.323399 5 C py 73 -7.606443 3 C px
102 -6.994022 4 C px 218 -6.516947 8 C px
Vector 78 Occ=0.000000D+00 E= 1.926400D-01
MO Center= 1.7D-01, 1.5D-01, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.784950 2 C s 72 -16.988535 3 C s
159 -15.040906 6 C s 101 9.028305 4 C s
46 -6.027183 2 C pz 73 5.560675 3 C px
131 5.129479 5 C px 104 -4.553822 4 C pz
74 -4.418192 3 C py 306 -4.314310 11 C py
Vector 79 Occ=0.000000D+00 E= 1.978224D-01
MO Center= -8.1D-02, 2.1D-02, 9.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.328773 2 C s 75 -10.551758 3 C pz
159 -10.563236 6 C s 73 10.016035 3 C px
130 -9.500840 5 C s 161 -8.103173 6 C py
131 7.315705 5 C px 306 -6.577444 11 C py
133 -6.356376 5 C pz 104 -5.222485 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024601D-01
MO Center= 2.5D-01, 7.9D-02, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.690101 3 C s 130 -37.807762 5 C s
104 -16.985286 4 C pz 101 -14.041780 4 C s
74 11.482400 3 C py 102 9.814641 4 C px
159 9.844019 6 C s 43 -8.037762 2 C s
161 6.434576 6 C py 75 -5.834911 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072353D-01
MO Center= 5.5D-01, -9.2D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.148424 3 C s 130 -31.343673 5 C s
133 -14.331871 5 C pz 219 13.604536 8 C py
74 12.700490 3 C py 75 -12.476115 3 C pz
162 10.549460 6 C pz 104 -10.355106 4 C pz
101 -9.939585 4 C s 275 9.399559 10 C s
Vector 82 Occ=0.000000D+00 E= 2.238236D-01
MO Center= -2.6D-01, -4.0D-01, -2.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.577130 2 C s 159 -16.479781 6 C s
72 -11.195097 3 C s 132 -10.273031 5 C py
104 -8.866862 4 C pz 219 -8.812716 8 C py
46 -7.639141 2 C pz 101 6.133099 4 C s
162 6.106665 6 C pz 102 6.000764 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350801D-01
MO Center= 3.9D-01, -4.0D-01, 1.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.426256 3 C s 219 -12.063796 8 C py
275 -11.186043 10 C s 130 -9.731116 5 C s
73 6.620879 3 C px 220 -5.552680 8 C pz
104 -5.282815 4 C pz 75 -4.661614 3 C pz
213 4.502783 8 C s 217 4.279000 8 C s
Vector 84 Occ=0.000000D+00 E= 2.410781D-01
MO Center= 4.5D-02, 1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.319577 5 C s 72 47.240899 3 C s
104 -26.429876 4 C pz 75 -24.257224 3 C pz
43 19.245766 2 C s 102 18.633306 4 C px
133 -15.876843 5 C pz 132 -14.310843 5 C py
73 12.717386 3 C px 103 11.429384 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461046D-01
MO Center= 7.2D-02, -1.3D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.775378 3 C s 130 -15.339800 5 C s
101 -14.466638 4 C s 159 12.794133 6 C s
275 11.737797 10 C s 43 -11.624340 2 C s
74 9.880494 3 C py 219 8.564698 8 C py
104 -7.744299 4 C pz 75 7.040145 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.520513D-01
MO Center= 4.7D-01, -2.9D-02, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.321632 5 C s 72 -21.099607 3 C s
104 11.908698 4 C pz 75 11.697669 3 C pz
73 -10.989419 3 C px 132 10.831259 5 C py
219 10.690266 8 C py 43 -9.874993 2 C s
306 -7.256991 11 C py 159 6.999811 6 C s
Vector 87 Occ=0.000000D+00 E= 2.573947D-01
MO Center= 2.4D-01, 2.3D-01, 1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.243200 3 C s 130 -17.361273 5 C s
104 -11.168729 4 C pz 219 10.900094 8 C py
306 -8.490735 11 C py 101 -7.291785 4 C s
74 7.164240 3 C py 393 -5.829335 19 H s
275 4.553131 10 C s 73 4.478104 3 C px
Vector 88 Occ=0.000000D+00 E= 2.618234D-01
MO Center= 1.5D-01, 6.7D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.911392 2 C s 72 -44.310695 3 C s
159 -39.537765 6 C s 101 25.411339 4 C s
75 -19.438630 3 C pz 74 -16.250929 3 C py
161 -14.830578 6 C py 73 11.785778 3 C px
130 11.812919 5 C s 162 -10.801056 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670219D-01
MO Center= -3.6D-01, 2.1D-01, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.571626 2 C s 159 -40.767178 6 C s
72 -28.414757 3 C s 75 -25.993097 3 C pz
101 23.842188 4 C s 132 -18.826102 5 C py
73 15.364887 3 C px 74 -10.168240 3 C py
275 10.014008 10 C s 104 -9.777604 4 C pz
Vector 90 Occ=0.000000D+00 E= 2.730270D-01
MO Center= -3.0D-01, 5.3D-01, 7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.262834 3 C s 130 -15.510690 5 C s
133 -7.834927 5 C pz 275 7.397585 10 C s
307 7.365765 11 C pz 162 6.832107 6 C pz
43 -6.577767 2 C s 75 -6.441946 3 C pz
101 -5.869247 4 C s 104 -5.185103 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.771201D-01
MO Center= 7.7D-01, 7.6D-02, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.670777 2 C s 159 -29.554713 6 C s
75 -23.228532 3 C pz 133 -16.548911 5 C pz
73 14.231745 3 C px 130 -14.035351 5 C s
101 13.585872 4 C s 104 -12.058557 4 C pz
131 10.283104 5 C px 161 -8.846815 6 C py
Vector 92 Occ=0.000000D+00 E= 2.873576D-01
MO Center= -4.9D-02, -2.7D-01, -8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.519748 3 C s 130 -24.825107 5 C s
275 -17.601502 10 C s 104 -13.991693 4 C pz
219 -9.969145 8 C py 102 8.810912 4 C px
132 -8.053607 5 C py 75 -6.945066 3 C pz
133 -6.238908 5 C pz 307 6.268325 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901651D-01
MO Center= -1.2D-01, 3.0D-01, 6.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.430347 2 C s 130 -20.156818 5 C s
75 -15.276731 3 C pz 72 14.831920 3 C s
275 -13.752318 10 C s 132 -12.403552 5 C py
104 -12.340204 4 C pz 159 -10.163302 6 C s
73 9.397005 3 C px 102 7.801816 4 C px
Vector 94 Occ=0.000000D+00 E= 2.934144D-01
MO Center= -3.6D-02, 7.6D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.326927 11 C pz 72 10.206150 3 C s
219 -10.113978 8 C py 75 -9.947878 3 C pz
220 -9.915973 8 C pz 130 -8.299283 5 C s
133 -7.429633 5 C pz 162 5.897254 6 C pz
73 5.728976 3 C px 103 -5.537325 4 C py
Vector 95 Occ=0.000000D+00 E= 3.043531D-01
MO Center= -2.8D-02, 6.3D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.616511 5 C s 43 -28.748589 2 C s
72 -26.470228 3 C s 104 25.861554 4 C pz
75 22.885659 3 C pz 132 21.542803 5 C py
159 16.936595 6 C s 102 -16.473365 4 C px
73 -13.762592 3 C px 46 9.623308 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135680D-01
MO Center= -2.9D-01, -1.3D+00, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.914647 3 C s 130 -12.806713 5 C s
43 -11.717918 2 C s 159 9.956346 6 C s
101 -8.517912 4 C s 74 7.420886 3 C py
275 5.594289 10 C s 161 4.995068 6 C py
104 -3.884747 4 C pz 160 -3.862308 6 C px
Vector 97 Occ=0.000000D+00 E= 3.233490D-01
MO Center= -6.7D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.482192 3 C s 130 -31.976279 5 C s
43 -22.227179 2 C s 159 20.301643 6 C s
101 -17.554145 4 C s 104 -14.535015 4 C pz
74 13.282103 3 C py 161 9.970662 6 C py
102 9.260932 4 C px 219 -6.595657 8 C py
Vector 98 Occ=0.000000D+00 E= 3.286370D-01
MO Center= -2.0D-01, 6.1D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.454936 3 C s 130 -32.671012 5 C s
43 16.585476 2 C s 104 -15.937325 4 C pz
133 -13.284249 5 C pz 75 -13.070303 3 C pz
74 12.971421 3 C py 102 9.973714 4 C px
73 8.145830 3 C px 188 8.011484 7 O s
Vector 99 Occ=0.000000D+00 E= 3.389673D-01
MO Center= 3.9D-01, 4.5D-03, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.898630 5 C s 72 -7.169909 3 C s
246 -6.037414 9 O s 161 -5.615766 6 C py
132 5.393668 5 C py 343 -5.334222 14 H s
101 5.151644 4 C s 126 5.114999 5 C s
43 4.967578 2 C s 219 4.963602 8 C py
Vector 100 Occ=0.000000D+00 E= 3.484805D-01
MO Center= 4.5D-01, -4.0D-01, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.247037 2 C s 159 -17.001817 6 C s
72 -16.231457 3 C s 74 -13.425017 3 C py
219 -11.850486 8 C py 132 -10.787396 5 C py
101 10.395671 4 C s 306 9.689253 11 C py
75 -6.389411 3 C pz 103 5.692047 4 C py
Vector 101 Occ=0.000000D+00 E= 3.579912D-01
MO Center= 5.4D-01, -1.5D-01, 4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -19.745032 3 C s 43 19.582914 2 C s
159 -16.831387 6 C s 103 -12.079188 4 C py
75 -10.991308 3 C pz 101 10.086295 4 C s
161 -10.018048 6 C py 246 -8.639459 9 O s
130 7.981136 5 C s 393 -7.728577 19 H s
Vector 102 Occ=0.000000D+00 E= 3.596403D-01
MO Center= -4.5D-01, 7.8D-02, 8.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.606750 3 C s 130 -23.517456 5 C s
159 21.800768 6 C s 43 -18.982490 2 C s
74 18.581435 3 C py 101 -16.239207 4 C s
306 -10.280891 11 C py 104 -8.559961 4 C pz
275 7.764224 10 C s 393 -6.300954 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634294D-01
MO Center= 1.1D-01, 1.8D-02, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.418497 2 C s 130 -11.156302 5 C s
104 -9.147829 4 C pz 159 -8.518937 6 C s
75 -7.906427 3 C pz 132 -7.756206 5 C py
102 5.966864 4 C px 103 4.843834 4 C py
73 4.618337 3 C px 74 -4.246169 3 C py
Vector 104 Occ=0.000000D+00 E= 3.663626D-01
MO Center= -3.0D-02, 1.5D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.615941 2 C s 159 -20.869505 6 C s
75 -12.850755 3 C pz 162 -10.064758 6 C pz
104 -9.938911 4 C pz 72 -8.997482 3 C s
130 -8.699934 5 C s 101 8.500003 4 C s
73 8.013221 3 C px 161 -7.911203 6 C py
Vector 105 Occ=0.000000D+00 E= 3.816430D-01
MO Center= 7.3D-02, 1.1D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.420941 3 C s 130 -22.209847 5 C s
43 9.717299 2 C s 104 -9.062321 4 C pz
74 8.231349 3 C py 132 -7.980554 5 C py
75 -7.262450 3 C pz 188 7.241615 7 O s
102 6.028454 4 C px 14 -5.964679 1 O s
Vector 106 Occ=0.000000D+00 E= 3.864604D-01
MO Center= -2.8D-01, 2.7D-01, 7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.060757 3 C s 130 -10.292825 5 C s
104 -5.604546 4 C pz 68 4.888619 3 C s
103 4.099920 4 C py 75 -4.029204 3 C pz
102 3.555413 4 C px 300 -3.390141 11 C s
275 -3.350378 10 C s 132 -3.041057 5 C py
Vector 107 Occ=0.000000D+00 E= 3.935006D-01
MO Center= 3.5D-01, -4.4D-01, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.987561 3 C s 159 23.164603 6 C s
43 -23.026754 2 C s 101 -16.191718 4 C s
130 -13.908782 5 C s 74 13.385051 3 C py
219 9.754073 8 C py 275 9.568911 10 C s
75 8.615574 3 C pz 306 -7.001382 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291716D-01
MO Center= -2.2D-01, -5.9D-01, -3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.958330 5 C s 72 -12.013790 3 C s
75 11.939762 3 C pz 43 -10.795786 2 C s
104 8.278204 4 C pz 159 8.188191 6 C s
73 -7.275239 3 C px 133 6.650758 5 C pz
300 6.152069 11 C s 102 -5.426905 4 C px
Vector 109 Occ=0.000000D+00 E= 4.386812D-01
MO Center= -4.2D-02, -8.4D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.193160 2 C s 159 -6.499901 6 C s
72 -6.278561 3 C s 306 -4.985837 11 C py
300 4.734244 11 C s 39 -4.547464 2 C s
219 3.927601 8 C py 75 -3.514258 3 C pz
188 3.366858 7 O s 45 -3.310948 2 C py
Vector 110 Occ=0.000000D+00 E= 4.482104D-01
MO Center= 3.2D-01, -1.0D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.890780 2 C s 159 -28.685154 6 C s
75 -21.268967 3 C pz 101 15.538519 4 C s
72 -13.925925 3 C s 73 12.603483 3 C px
74 -10.145030 3 C py 188 9.237273 7 O s
132 -8.891218 5 C py 133 -8.585443 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606575D-01
MO Center= 4.3D-02, 1.2D+00, 3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.430885 5 C s 72 -12.333061 3 C s
75 7.639540 3 C pz 104 5.956417 4 C pz
132 4.782607 5 C py 73 -4.624866 3 C px
213 4.632095 8 C s 14 -4.506453 1 O s
43 -4.450331 2 C s 219 -4.239958 8 C py
Vector 112 Occ=0.000000D+00 E= 4.666067D-01
MO Center= 7.4D-02, -1.9D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.778149 2 C s 300 6.832608 11 C s
159 -5.628601 6 C s 155 -5.199409 6 C s
188 5.072861 7 O s 97 -4.434177 4 C s
162 4.381435 6 C pz 213 -3.975693 8 C s
45 -2.862815 2 C py 130 -2.748628 5 C s
Vector 113 Occ=0.000000D+00 E= 4.801723D-01
MO Center= -4.8D-01, 9.1D-01, 6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.220411 3 C s 43 -15.847814 2 C s
159 13.000426 6 C s 130 -10.093238 5 C s
39 -7.342727 2 C s 101 -7.161770 4 C s
14 5.234943 1 O s 126 5.075385 5 C s
74 4.892873 3 C py 188 -4.854564 7 O s
Vector 114 Occ=0.000000D+00 E= 4.845571D-01
MO Center= 1.1D-01, 6.5D-01, -1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -4.708362 8 C py 43 4.357085 2 C s
126 4.317086 5 C s 300 4.325124 11 C s
97 -3.877179 4 C s 75 -3.634548 3 C pz
271 -3.403011 10 C s 275 -3.117383 10 C s
130 -3.099415 5 C s 220 -2.953727 8 C pz
Vector 115 Occ=0.000000D+00 E= 5.043741D-01
MO Center= -2.1D-01, 9.7D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.623804 4 C s 75 12.438692 3 C pz
130 12.112592 5 C s 43 -9.614265 2 C s
126 -8.320596 5 C s 159 8.062805 6 C s
73 -7.863185 3 C px 132 7.294283 5 C py
300 6.862699 11 C s 72 -6.152036 3 C s
center of mass
--------------
x = 0.05986250 y = 0.06992779 z = 0.08751451
moments of inertia (a.u.)
------------------
2953.634500254238 380.318979664298 676.163455931998
380.318979664298 1630.486241939996 -894.881928898939
676.163455931998 -894.881928898939 2142.248888280029
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.637162 -2.583865 -2.583865 5.804893
1 0 1 0 -0.871942 -0.705624 -0.705624 0.539307
1 0 0 1 -1.520040 -1.884676 -1.884676 2.249312
2 2 0 0 -47.674570 -135.667774 -135.667774 223.660978
2 1 1 0 5.432613 97.925579 97.925579 -190.418544
2 1 0 1 -1.885022 181.042655 181.042655 -363.970333
2 0 2 0 -51.879524 -500.593212 -500.593212 949.306899
2 0 1 1 -6.310370 -239.832338 -239.832338 473.354307
2 0 0 2 -46.201123 -355.953880 -355.953880 665.706637
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.516401 5.175426 4.748918 -0.000023 0.000439 0.000103
2 C -2.308740 2.944681 4.273967 0.000064 -0.000294 -0.000087
3 C -0.986430 1.900291 2.058309 -0.000209 -0.000163 0.000013
4 C 0.167176 3.481229 0.284615 0.000105 0.000008 -0.000204
5 C 1.400539 2.420066 -1.752583 0.000024 0.000074 0.000111
6 C 1.522976 -0.200037 -2.079713 -0.000590 -0.000043 -0.000369
7 O 2.834435 -1.228568 -4.055316 0.000078 0.000261 -0.000201
8 C 0.326662 -1.808632 -0.336299 0.001930 -0.000113 0.000292
9 O 0.309450 -4.384073 -0.388721 -0.003252 0.000086 -0.000434
10 C 0.482877 -5.752373 -2.716944 0.001571 0.000016 0.000195
11 C -0.894960 -0.707918 1.716817 0.000434 0.000114 0.000286
12 H -3.144848 1.507830 5.547792 -0.000041 -0.000091 0.000017
13 H 0.085593 5.504587 0.540078 -0.000037 0.000018 0.000029
14 H 2.329410 3.616611 -3.131997 0.000030 -0.000033 0.000013
15 H 3.537647 0.108019 -5.066479 -0.000170 -0.000255 0.000207
16 H 0.064763 -7.699628 -2.218331 0.000257 -0.000039 0.000048
17 H 2.357880 -5.627010 -3.540655 -0.000072 0.000216 -0.000139
18 H -0.915649 -5.076858 -4.072449 -0.000177 -0.000187 0.000069
19 H -1.790386 -1.960376 3.063290 0.000080 -0.000014 0.000050
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.32 |
----------------------------------------
| WALL | 0.01 | 15.39 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -535.49132475 -6.1D-06 0.00078 0.00015 0.00665 0.02276 1110.0
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 1.21191 0.00045
2 Stretch 2 3 1.47301 0.00005
3 Stretch 2 12 1.10828 0.00009
4 Stretch 3 4 1.39769 0.00011
5 Stretch 3 11 1.39283 -0.00008
6 Stretch 4 5 1.37966 -0.00007
7 Stretch 4 13 1.08008 0.00002
8 Stretch 5 6 1.39877 0.00004
9 Stretch 5 14 1.08414 -0.00001
10 Stretch 6 7 1.36778 -0.00005
11 Stretch 6 8 1.40588 -0.00007
12 Stretch 7 15 0.96180 -0.00037
13 Stretch 8 9 1.36318 -0.00008
14 Stretch 8 11 1.39197 0.00007
15 Stretch 9 10 1.43200 -0.00005
16 Stretch 10 16 1.08646 -0.00000
17 Stretch 10 17 1.08576 0.00000
18 Stretch 10 18 1.09087 0.00001
19 Stretch 11 19 1.08235 0.00001
20 Bend 1 2 3 125.00198 0.00002
21 Bend 1 2 12 120.39266 0.00002
22 Bend 2 3 4 121.15988 0.00001
23 Bend 2 3 11 119.44419 0.00002
24 Bend 3 2 12 114.60535 -0.00003
25 Bend 3 4 5 119.19086 -0.00001
26 Bend 3 4 13 119.46293 -0.00002
27 Bend 3 11 8 122.14527 0.00002
28 Bend 3 11 19 120.40916 -0.00000
29 Bend 4 3 11 119.39505 -0.00003
30 Bend 4 5 6 121.47053 0.00001
31 Bend 4 5 14 120.19009 0.00001
32 Bend 5 4 13 121.34524 0.00003
33 Bend 5 6 7 120.83270 -0.00001
34 Bend 5 6 8 119.87420 0.00001
35 Bend 6 5 14 118.33276 -0.00002
36 Bend 6 7 15 109.20275 -0.00002
37 Bend 6 8 9 126.51221 0.00004
38 Bend 6 8 11 117.90184 -0.00000
39 Bend 7 6 8 119.28244 -0.00001
40 Bend 8 9 10 121.50687 0.00002
41 Bend 8 11 19 117.44552 -0.00001
42 Bend 9 8 11 115.53974 -0.00003
43 Bend 9 10 16 104.92599 -0.00001
44 Bend 9 10 17 111.90519 -0.00000
45 Bend 9 10 18 110.88914 0.00002
46 Bend 16 10 17 109.97132 -0.00000
47 Bend 16 10 18 109.41001 -0.00000
48 Bend 17 10 18 109.63104 -0.00001
49 Torsion 1 2 3 4 0.08160 -0.00000
50 Torsion 1 2 3 11 -179.57618 -0.00002
51 Torsion 2 3 4 5 179.53875 -0.00001
52 Torsion 2 3 4 13 -0.10879 -0.00001
53 Torsion 2 3 11 8 -179.94711 -0.00000
54 Torsion 2 3 11 19 0.14420 -0.00001
55 Torsion 3 4 5 6 -0.05182 0.00001
56 Torsion 3 4 5 14 -179.10042 -0.00001
57 Torsion 3 11 8 6 0.86650 0.00000
58 Torsion 3 11 8 9 178.55628 0.00006
59 Torsion 4 3 2 12 -179.89139 -0.00000
60 Torsion 4 3 11 8 0.38902 -0.00002
61 Torsion 4 3 11 19 -179.51967 -0.00002
62 Torsion 4 5 6 7 -177.47044 -0.00005
63 Torsion 4 5 6 8 1.33320 -0.00003
64 Torsion 5 4 3 11 -0.80331 0.00001
65 Torsion 5 6 7 15 -1.10324 -0.00000
66 Torsion 5 6 8 9 -179.11000 -0.00004
67 Torsion 5 6 8 11 -1.70369 0.00002
68 Torsion 6 5 4 13 179.58885 0.00002
69 Torsion 6 8 9 10 -29.18652 0.00078
70 Torsion 6 8 11 19 -179.22224 0.00001
71 Torsion 7 6 5 14 1.59529 -0.00003
72 Torsion 7 6 8 9 -0.28777 -0.00002
73 Torsion 7 6 8 11 177.11854 0.00004
74 Torsion 8 6 5 14 -179.60107 -0.00001
75 Torsion 8 6 7 15 -179.91387 -0.00002
76 Torsion 8 9 10 16 -169.50853 -0.00028
77 Torsion 8 9 10 17 71.27118 -0.00027
78 Torsion 8 9 10 18 -51.48333 -0.00027
79 Torsion 9 8 11 19 -1.53246 0.00006
80 Torsion 10 9 8 11 153.35386 0.00072
81 Torsion 11 3 2 12 0.45083 -0.00002
82 Torsion 11 3 4 13 179.54915 0.00001
83 Torsion 13 4 5 14 0.54025 -0.00000
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.8D-05 step= 1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.26797E-07
Largest S eigenvalue : 8.38844E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.27D-07 1.59D-06 3.56D-06 6.00D-06 8.39D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 973.7
Time prior to 1st pass: 973.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4912132481 -1.12D+03 1.85D-04 6.70D-04 978.7
d= 0,ls=0.0,diis 2 -535.4913310533 -1.18D-04 1.06D-05 5.19D-06 983.6
d= 0,ls=0.0,diis 3 -535.4913322853 -1.23D-06 2.40D-06 5.95D-07 988.6
d= 0,ls=0.0,diis 4 -535.4913323010 -1.56D-08 1.34D-06 5.28D-07 993.6
Total DFT energy = -535.491332300955
One electron energy = -1881.072922271423
Coulomb energy = 836.450478703227
Exchange-Corr. energy = -72.238152467223
Nuclear repulsion energy = 581.369263734464
Numeric. integr. density = 79.999987851135
Total iterative time = 19.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019329D+01
MO Center= -2.4D-01, 1.4D+00, 6.5D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.413599 3 C s 88 -0.383260 4 C s
60 0.331221 3 C s 89 -0.306974 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097648D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466659 7 O s 184 0.319663 7 O s
238 0.183294 9 O s 176 -0.158371 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071109D+00
MO Center= 3.6D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469510 9 O s 242 0.325410 9 O s
180 -0.201568 7 O s 184 -0.163792 7 O s
213 0.158540 8 C s 234 -0.158554 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046717D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483246 1 O s 10 0.315366 1 O s
35 0.215087 2 C s 2 -0.164870 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780706D-01
MO Center= 8.2D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221754 3 C s 296 0.216850 11 C s
93 0.209455 4 C s 122 0.198360 5 C s
151 0.173749 6 C s 209 0.172853 8 C s
Vector 16 Occ=2.000000D+00 E=-7.805199D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.260739 8 C s 93 -0.237017 4 C s
122 -0.201113 5 C s 267 -0.193110 10 C s
296 0.175931 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783812D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270300 3 C s 151 -0.249522 6 C s
122 -0.211710 5 C s 296 0.177115 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112661D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332143 10 C s 93 -0.170307 4 C s
151 0.157000 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671423D-01
MO Center= 6.6D-02, -7.7D-02, 1.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218485 11 C s 35 0.201570 2 C s
151 0.174153 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445606D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229687 4 C s 35 -0.188825 2 C s
122 -0.188039 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805475D-01
MO Center= -1.6D-01, -2.8D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223802 2 C s 209 0.171418 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745925D-01
MO Center= 6.8D-01, -5.0D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194767 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342821D-01
MO Center= -9.3D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121712 9 O py 38 0.120392 2 C pz
321 0.111085 12 H s 96 -0.109615 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088476D-01
MO Center= -1.6D-02, -5.1D-01, 6.1D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163078 9 O py
Vector 25 Occ=2.000000D+00 E=-4.912025D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191330 3 C s 130 -0.154851 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815868D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181380 9 O px 268 0.181321 10 C px
243 0.156817 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594245D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139087 6 C s 299 0.137581 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501184D-01
MO Center= -1.2D-01, 4.1D-01, 3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127936 7 O py 298 0.119652 11 C py
8 0.117890 1 O py 391 -0.115921 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449060D-01
MO Center= 3.4D-02, -7.3D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.142843 10 C py 8 -0.129192 1 O py
Vector 30 Occ=2.000000D+00 E=-4.342384D-01
MO Center= 4.9D-01, -3.8D-01, -8.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193402 7 O px 185 0.169116 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216481D-01
MO Center= -8.3D-02, 1.2D-01, 2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191251 1 O py 72 -0.181782 3 C s
182 -0.164544 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065369D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219163 1 O px 36 0.188476 2 C px
11 0.182025 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957074D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194150 7 O py 186 0.159938 7 O py
96 -0.150830 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.856374D-01
MO Center= 2.7D-03, 2.4D-01, 2.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184073 4 C py 66 -0.155580 3 C py
Vector 35 Occ=2.000000D+00 E=-3.704827D-01
MO Center= 1.4D-01, -7.0D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.147551 7 O px 185 0.137063 7 O px
239 -0.132824 9 O px
Vector 36 Occ=2.000000D+00 E=-3.436599D-01
MO Center= 1.2D-01, -6.7D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.190813 9 O pz 245 0.176898 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.269895D-01
MO Center= 2.0D-01, -1.0D+00, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252430 9 O px 243 0.238341 9 O px
235 0.173840 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660741D-01
MO Center= 7.3D-02, 4.8D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188953 5 C px 297 -0.179086 11 C px
127 0.167238 5 C px 301 -0.156569 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620253D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325379 1 O pz 13 0.303084 1 O pz
5 0.225298 1 O pz 43 0.204184 2 C s
7 -0.180026 1 O px 11 -0.167774 1 O px
322 -0.164687 12 H s
Vector 40 Occ=2.000000D+00 E=-2.356704D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207477 9 O px 243 0.203750 9 O px
210 -0.161892 8 C px 214 -0.157456 8 C px
Vector 41 Occ=0.000000D+00 E=-6.738115D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274746 2 C px 156 0.208478 6 C px
11 -0.201838 1 O px 36 0.202715 2 C px
102 -0.190049 4 C px 7 -0.186439 1 O px
73 0.183942 3 C px 42 0.166624 2 C pz
152 0.156371 6 C px 158 0.153108 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.001430D-02
MO Center= 1.6D-01, 4.6D-01, -4.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.519859 8 C py 305 -0.476350 11 C px
275 0.455953 10 C s 131 -0.434982 5 C px
220 0.425265 8 C pz 218 0.340460 8 C px
102 0.336303 4 C px 307 -0.316223 11 C pz
133 -0.295620 5 C pz 127 -0.280678 5 C px
Vector 43 Occ=0.000000D+00 E=-2.469833D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -1.719386 14 H s 275 1.569318 10 C s
43 1.118445 2 C s 353 -1.088847 15 H s
133 -1.079683 5 C pz 75 -0.921008 3 C pz
131 0.780963 5 C px 219 0.703618 8 C py
383 -0.578016 18 H s 132 0.564577 5 C py
Vector 44 Occ=0.000000D+00 E=-3.124957D-03
MO Center= -1.7D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.232186 10 C s 43 1.869267 2 C s
393 -1.617059 19 H s 383 -1.483608 18 H s
363 -1.389418 16 H s 130 -1.377981 5 C s
343 1.136313 14 H s 75 -1.082139 3 C pz
306 -1.054693 11 C py 307 1.048067 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.518390D-03
MO Center= -3.6D-01, 5.6D-01, 7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.492227 3 C s 343 -2.386448 14 H s
43 2.355252 2 C s 133 -2.055114 5 C pz
393 -2.006795 19 H s 323 -1.962804 12 H s
75 -1.689027 3 C pz 130 -1.414827 5 C s
306 -1.384652 11 C py 131 1.351646 5 C px
Vector 46 Occ=0.000000D+00 E= 1.499768D-02
MO Center= 5.0D-03, 3.2D-01, -4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.278814 5 C s 275 2.247610 10 C s
333 -2.217128 13 H s 393 2.077979 19 H s
43 -1.891044 2 C s 343 -1.675267 14 H s
72 -1.643889 3 C s 306 1.545888 11 C py
103 1.476893 4 C py 383 -1.239828 18 H s
Vector 47 Occ=0.000000D+00 E= 2.309801D-02
MO Center= -1.2D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.434720 3 C s 383 -2.387879 18 H s
130 -2.356492 5 C s 363 2.133612 16 H s
275 -1.699962 10 C s 373 1.567325 17 H s
219 -1.201909 8 C py 75 -1.137359 3 C pz
102 0.939469 4 C px 104 -0.884576 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.726831D-02
MO Center= -3.0D-01, -1.5D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.529951 3 C s 130 -5.271930 5 C s
323 2.866426 12 H s 43 -2.491737 2 C s
104 -2.444865 4 C pz 101 -2.196938 4 C s
162 1.840779 6 C pz 393 -1.775862 19 H s
74 1.420027 3 C py 159 1.403144 6 C s
Vector 49 Occ=0.000000D+00 E= 2.918991D-02
MO Center= 1.6D-01, -9.4D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.105969 5 C s 363 3.015791 16 H s
43 2.953225 2 C s 333 -2.714981 13 H s
103 2.694239 4 C py 275 2.612791 10 C s
159 -2.303510 6 C s 277 1.948956 10 C py
393 1.830605 19 H s 373 -1.800672 17 H s
Vector 50 Occ=0.000000D+00 E= 3.759688D-02
MO Center= -4.6D-02, -6.7D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.092073 2 C s 383 2.364016 18 H s
159 -2.306517 6 C s 373 -2.013006 17 H s
75 -1.997502 3 C pz 333 -1.703426 13 H s
72 -1.489899 3 C s 101 1.421695 4 C s
132 -1.204589 5 C py 103 1.187316 4 C py
Vector 51 Occ=0.000000D+00 E= 4.833536D-02
MO Center= -8.9D-02, -1.8D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.121754 3 C s 343 -3.632912 14 H s
393 -3.429827 19 H s 130 -3.229750 5 C s
363 3.187894 16 H s 333 2.770000 13 H s
373 -2.739914 17 H s 133 -2.440742 5 C pz
307 2.104570 11 C pz 103 -2.065711 4 C py
Vector 52 Occ=0.000000D+00 E= 5.673577D-02
MO Center= 1.0D-01, 4.9D-01, 2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.102867 14 H s 333 -4.254464 13 H s
132 -3.753021 5 C py 219 -3.006786 8 C py
101 2.772126 4 C s 393 -2.785611 19 H s
103 2.733995 4 C py 323 2.691510 12 H s
74 -2.221918 3 C py 353 -2.189176 15 H s
Vector 53 Occ=0.000000D+00 E= 6.016667D-02
MO Center= -2.1D-02, 3.7D-01, 9.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.816140 3 C s 130 -4.523549 5 C s
343 3.142139 14 H s 393 -2.945541 19 H s
104 -2.381566 4 C pz 333 -2.363957 13 H s
73 2.206101 3 C px 323 2.206999 12 H s
373 2.042076 17 H s 103 1.988718 4 C py
Vector 54 Occ=0.000000D+00 E= 6.683544D-02
MO Center= 5.3D-01, -9.4D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.462660 3 C s 43 -8.221635 2 C s
130 -6.247243 5 C s 101 -5.855939 4 C s
159 5.759645 6 C s 74 3.643114 3 C py
161 2.388113 6 C py 275 2.214586 10 C s
73 -1.926738 3 C px 46 1.845846 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.107287D-02
MO Center= -8.1D-01, 5.3D-02, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.497242 3 C s 130 -8.420499 5 C s
101 -3.486808 4 C s 43 -3.158903 2 C s
104 -2.859896 4 C pz 75 -2.737194 3 C pz
159 2.331052 6 C s 307 2.340019 11 C pz
393 -2.302760 19 H s 102 2.213931 4 C px
Vector 56 Occ=0.000000D+00 E= 8.431732D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.464227 2 C s 75 -11.138422 3 C pz
159 -9.683369 6 C s 133 -8.612162 5 C pz
73 7.021639 3 C px 101 6.300452 4 C s
343 -5.658441 14 H s 131 5.554831 5 C px
130 -5.040817 5 C s 161 -4.441874 6 C py
Vector 57 Occ=0.000000D+00 E= 8.665507D-02
MO Center= -7.8D-02, 1.0D+00, 5.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.667289 2 C s 159 -8.796250 6 C s
101 6.446210 4 C s 75 -5.454034 3 C pz
72 -4.761940 3 C s 74 -3.971817 3 C py
333 -3.946032 13 H s 132 -3.840839 5 C py
133 -3.396098 5 C pz 103 3.015757 4 C py
Vector 58 Occ=0.000000D+00 E= 9.589030D-02
MO Center= -2.8D-01, -9.2D-01, 1.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.598732 2 C s 219 6.351255 8 C py
306 -4.145937 11 C py 275 3.806132 10 C s
75 -3.695414 3 C pz 373 3.607394 17 H s
133 -3.404727 5 C pz 383 -3.256968 18 H s
393 -3.154146 19 H s 130 -2.965154 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011409D-01
MO Center= 3.8D-01, -3.6D-01, -3.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.856985 2 C s 219 5.442226 8 C py
159 -3.404883 6 C s 306 -3.191594 11 C py
275 3.160006 10 C s 131 2.939236 5 C px
343 -2.907375 14 H s 160 -2.809460 6 C px
133 -2.660984 5 C pz 75 -2.469669 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055925D-01
MO Center= -1.3D-01, -6.3D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.130348 2 C s 75 -9.546981 3 C pz
159 -9.120014 6 C s 133 -7.457656 5 C pz
275 -7.486155 10 C s 393 -6.561924 19 H s
130 -6.393912 5 C s 73 5.777119 3 C px
162 5.181103 6 C pz 101 5.070583 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122879D-01
MO Center= 5.9D-01, 1.0D+00, -8.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.129720 2 C s 72 -13.345996 3 C s
159 -12.497583 6 C s 132 -6.226619 5 C py
343 5.740816 14 H s 101 5.489890 4 C s
75 -4.771239 3 C pz 46 -4.614527 2 C pz
74 -4.180734 3 C py 161 -4.068760 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142352D-01
MO Center= -9.5D-01, -1.6D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.079154 3 C s 275 8.936816 10 C s
307 6.209592 11 C pz 393 -6.100249 19 H s
130 -5.235293 5 C s 306 -4.693703 11 C py
305 -4.366021 11 C px 323 -3.823930 12 H s
75 -3.166292 3 C pz 74 3.102589 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188710D-01
MO Center= 4.0D-01, 6.1D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.773118 3 C s 130 -9.994912 5 C s
159 7.510505 6 C s 275 7.166818 10 C s
43 -6.398009 2 C s 101 -5.815190 4 C s
74 5.572803 3 C py 104 -3.714372 4 C pz
103 3.515407 4 C py 343 -3.369484 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259262D-01
MO Center= -3.1D-02, -1.7D+00, -5.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.749533 3 C s 43 -15.324629 2 C s
130 -14.634483 5 C s 159 12.426529 6 C s
275 -11.978566 10 C s 219 -8.816399 8 C py
101 -7.569052 4 C s 162 5.975349 6 C pz
74 5.647778 3 C py 161 4.921351 6 C py
Vector 65 Occ=0.000000D+00 E= 1.280610D-01
MO Center= -2.7D-01, -9.1D-01, -2.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.404920 2 C s 159 -8.952501 6 C s
275 -5.730457 10 C s 72 -5.457630 3 C s
101 4.852604 4 C s 75 -4.781407 3 C pz
73 4.210757 3 C px 306 -4.211760 11 C py
219 4.182039 8 C py 161 -3.600881 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314666D-01
MO Center= -2.2D-01, 3.4D-01, 3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.196824 3 C s 130 -6.661162 5 C s
43 4.340862 2 C s 323 -3.950363 12 H s
104 -3.849232 4 C pz 74 3.353821 3 C py
363 3.361230 16 H s 219 3.165597 8 C py
277 2.755336 10 C py 131 2.702611 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395948D-01
MO Center= -4.4D-02, -9.8D-01, 3.8D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.558144 16 H s 277 4.159620 10 C py
373 -3.409288 17 H s 275 2.771455 10 C s
74 -2.486971 3 C py 306 2.377773 11 C py
305 -2.310591 11 C px 162 2.177078 6 C pz
383 -2.173532 18 H s 218 1.873889 8 C px
Vector 68 Occ=0.000000D+00 E= 1.405584D-01
MO Center= -5.4D-01, -4.6D-01, 7.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.325282 3 C s 43 -12.966584 2 C s
159 11.425630 6 C s 101 -7.284909 4 C s
74 6.432920 3 C py 130 -6.182275 5 C s
75 5.539528 3 C pz 46 5.145883 2 C pz
220 4.300990 8 C pz 161 4.201683 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455189D-01
MO Center= -5.2D-01, 3.0D-01, 6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.408029 2 C s 159 -10.649425 6 C s
132 -8.356003 5 C py 73 7.830792 3 C px
104 -7.674355 4 C pz 75 -7.512916 3 C pz
130 -7.344983 5 C s 46 -6.946231 2 C pz
101 6.198298 4 C s 323 6.185393 12 H s
Vector 70 Occ=0.000000D+00 E= 1.492506D-01
MO Center= -2.9D-01, 2.9D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.797525 3 C s 130 -6.349435 5 C s
104 -5.306182 4 C pz 103 -5.066902 4 C py
101 -4.898354 4 C s 323 4.901342 12 H s
159 4.836625 6 C s 275 -4.825082 10 C s
43 -4.228412 2 C s 102 3.966156 4 C px
Vector 71 Occ=0.000000D+00 E= 1.506669D-01
MO Center= 5.1D-01, 1.3D+00, -8.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.931186 2 C s 159 -9.207714 6 C s
103 8.791382 4 C py 132 -8.497039 5 C py
333 -8.531864 13 H s 75 -7.753902 3 C pz
101 7.333116 4 C s 130 -6.770986 5 C s
102 5.964007 4 C px 343 5.753998 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602994D-01
MO Center= 3.9D-02, 5.3D-01, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.519505 14 H s 132 -7.089313 5 C py
133 5.892854 5 C pz 162 -5.839864 6 C pz
220 4.840865 8 C pz 72 -4.489993 3 C s
103 4.497135 4 C py 333 -3.719518 13 H s
393 -3.120012 19 H s 353 -3.072594 15 H s
Vector 73 Occ=0.000000D+00 E= 1.638872D-01
MO Center= 3.9D-01, -4.3D-01, 6.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.589914 2 C s 159 -12.002054 6 C s
75 -10.965569 3 C pz 72 -10.400794 3 C s
101 8.178700 4 C s 133 -5.069624 5 C pz
393 -5.024797 19 H s 307 4.910891 11 C pz
44 3.927354 2 C px 219 -3.914963 8 C py
Vector 74 Occ=0.000000D+00 E= 1.642527D-01
MO Center= -3.7D-01, -8.4D-01, 5.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.758236 3 C s 130 -25.047850 5 C s
101 -11.989787 4 C s 43 -11.283912 2 C s
104 -11.253032 4 C pz 159 10.389841 6 C s
74 10.245206 3 C py 393 -8.428086 19 H s
102 6.632945 4 C px 161 5.343573 6 C py
Vector 75 Occ=0.000000D+00 E= 1.707931D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.146877 3 C s 130 -5.952062 5 C s
103 5.198334 4 C py 43 -4.590504 2 C s
333 -4.278910 13 H s 306 3.723062 11 C py
307 3.474815 11 C pz 343 3.439714 14 H s
132 -3.245448 5 C py 45 2.927945 2 C py
Vector 76 Occ=0.000000D+00 E= 1.811458D-01
MO Center= -4.5D-01, 5.4D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.992061 2 C s 130 -10.492379 5 C s
72 7.450968 3 C s 75 -7.224801 3 C pz
133 -6.492849 5 C pz 102 6.304796 4 C px
333 5.754660 13 H s 104 -5.709789 4 C pz
159 -5.588372 6 C s 103 -4.797410 4 C py
Vector 77 Occ=0.000000D+00 E= 1.822800D-01
MO Center= 5.2D-01, -1.0D+00, -9.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.270181 5 C s 43 -17.778290 2 C s
104 14.654915 4 C pz 72 -13.690113 3 C s
75 11.822242 3 C pz 159 9.565749 6 C s
132 8.261653 5 C py 73 -7.617932 3 C px
102 -7.374307 4 C px 218 -6.483853 8 C px
Vector 78 Occ=0.000000D+00 E= 1.928420D-01
MO Center= 1.6D-01, 1.8D-01, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.000333 2 C s 72 -17.811389 3 C s
159 -15.246456 6 C s 101 9.252822 4 C s
46 -6.168747 2 C pz 73 5.403392 3 C px
131 4.996568 5 C px 74 -4.772563 3 C py
130 4.630188 5 C s 104 -4.449878 4 C pz
Vector 79 Occ=0.000000D+00 E= 1.977881D-01
MO Center= -7.9D-02, -3.6D-02, 8.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.296211 2 C s 130 -10.778579 5 C s
75 -10.592082 3 C pz 159 -10.318931 6 C s
73 10.194095 3 C px 161 -7.750464 6 C py
131 7.489835 5 C px 133 -6.455440 5 C pz
306 -6.433343 11 C py 104 -5.941405 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.022464D-01
MO Center= 2.5D-01, 1.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.611585 3 C s 130 -36.239389 5 C s
104 -16.426270 4 C pz 101 -13.924268 4 C s
74 10.817851 3 C py 159 10.177646 6 C s
102 9.478952 4 C px 43 -8.800336 2 C s
161 6.825227 6 C py 132 -5.449979 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072141D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.253509 3 C s 130 -32.030124 5 C s
133 -14.409770 5 C pz 219 13.647068 8 C py
74 12.908378 3 C py 75 -12.610325 3 C pz
104 -10.604602 4 C pz 162 10.583190 6 C pz
101 -10.275492 4 C s 275 9.383519 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242299D-01
MO Center= -2.7D-01, -4.1D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.180833 2 C s 159 -16.262180 6 C s
72 -11.542977 3 C s 132 -10.068965 5 C py
219 -8.624421 8 C py 104 -8.544967 4 C pz
46 -7.547403 2 C pz 162 6.145497 6 C pz
101 5.950745 4 C s 102 5.834246 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350965D-01
MO Center= 4.0D-01, -4.1D-01, -6.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.811483 3 C s 219 -12.267911 8 C py
275 -11.480623 10 C s 130 -9.371210 5 C s
73 6.781750 3 C px 220 -5.631435 8 C pz
104 -5.166097 4 C pz 75 -4.797951 3 C pz
213 4.475249 8 C s 217 4.261959 8 C s
Vector 84 Occ=0.000000D+00 E= 2.412571D-01
MO Center= 4.9D-02, 1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.120007 5 C s 72 47.301645 3 C s
104 -26.301000 4 C pz 75 -24.192376 3 C pz
43 19.160010 2 C s 102 18.458293 4 C px
133 -15.773262 5 C pz 132 -14.179770 5 C py
73 12.719698 3 C px 103 11.457520 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460025D-01
MO Center= 6.4D-02, -1.2D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.910315 3 C s 130 -14.921143 5 C s
101 -14.530000 4 C s 159 13.225441 6 C s
43 -12.220077 2 C s 275 11.408514 10 C s
74 9.977573 3 C py 219 8.590703 8 C py
104 -7.483681 4 C pz 75 7.262777 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.518357D-01
MO Center= 4.7D-01, -5.9D-02, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.593853 5 C s 72 -22.292237 3 C s
104 12.518971 4 C pz 75 11.870903 3 C pz
132 11.092342 5 C py 73 -10.950244 3 C px
219 10.263719 8 C py 43 -10.075854 2 C s
133 6.900855 5 C pz 159 6.858899 6 C s
Vector 87 Occ=0.000000D+00 E= 2.575953D-01
MO Center= 2.2D-01, 2.3D-01, 3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.116524 3 C s 130 -18.169903 5 C s
104 -11.870447 4 C pz 219 10.851407 8 C py
306 -8.638670 11 C py 74 6.966574 3 C py
101 -6.882130 4 C s 393 -5.855894 19 H s
73 4.939303 3 C px 102 4.880981 4 C px
Vector 88 Occ=0.000000D+00 E= 2.618440D-01
MO Center= 1.5D-01, 6.9D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.567295 2 C s 72 -44.389178 3 C s
159 -39.205318 6 C s 101 25.195812 4 C s
75 -19.256131 3 C pz 74 -16.177442 3 C py
161 -14.609723 6 C py 130 11.720276 5 C s
73 11.655324 3 C px 162 -10.882057 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670614D-01
MO Center= -3.5D-01, 1.9D-01, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 60.092021 2 C s 159 -40.961386 6 C s
72 -28.194853 3 C s 75 -26.374184 3 C pz
101 23.674587 4 C s 132 -18.826927 5 C py
73 15.481729 3 C px 275 10.215055 10 C s
74 -10.071913 3 C py 104 -10.047085 4 C pz
Vector 90 Occ=0.000000D+00 E= 2.728597D-01
MO Center= -2.8D-01, 5.5D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.958591 3 C s 130 -16.377014 5 C s
133 -8.149431 5 C pz 275 7.405797 10 C s
307 7.316816 11 C pz 75 -6.956980 3 C pz
162 6.646800 6 C pz 101 -5.924591 4 C s
43 -5.844570 2 C s 104 -5.756073 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.770843D-01
MO Center= 7.5D-01, 5.9D-02, -9.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.132216 2 C s 159 -29.264564 6 C s
75 -22.609497 3 C pz 133 -16.025178 5 C pz
73 13.792079 3 C px 101 13.510363 4 C s
130 -12.904652 5 C s 104 -11.284088 4 C pz
131 10.011235 5 C px 72 -9.223720 3 C s
Vector 92 Occ=0.000000D+00 E= 2.874470D-01
MO Center= -3.1D-02, -2.1D-01, -7.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.762261 3 C s 130 -23.884551 5 C s
275 -17.568762 10 C s 104 -13.466995 4 C pz
219 -10.070658 8 C py 102 8.501311 4 C px
132 -7.654755 5 C py 75 -6.757280 3 C pz
133 -6.311441 5 C pz 307 6.049587 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901562D-01
MO Center= -1.5D-01, 2.7D-01, 7.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.560493 2 C s 130 -19.835534 5 C s
75 -15.109378 3 C pz 72 14.387773 3 C s
275 -13.788498 10 C s 132 -12.316883 5 C py
104 -12.037794 4 C pz 159 -10.174129 6 C s
73 9.236062 3 C px 102 7.622886 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935780D-01
MO Center= -5.5D-03, 7.3D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.785806 3 C s 75 -10.692803 3 C pz
307 10.493389 11 C pz 219 -10.221331 8 C py
220 -10.209817 8 C pz 130 -9.289777 5 C s
133 -7.709916 5 C pz 73 6.156858 3 C px
104 -5.944810 4 C pz 162 5.941719 6 C pz
Vector 95 Occ=0.000000D+00 E= 3.044285D-01
MO Center= -4.3D-02, 6.3D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.413375 5 C s 43 -28.474007 2 C s
72 -26.478481 3 C s 104 25.657352 4 C pz
75 22.743351 3 C pz 132 21.422989 5 C py
159 16.716558 6 C s 102 -16.352447 4 C px
73 -13.562271 3 C px 46 9.586338 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.137278D-01
MO Center= -3.0D-01, -1.3D+00, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.428374 3 C s 43 -12.068454 2 C s
130 -12.051920 5 C s 159 10.102604 6 C s
101 -8.531440 4 C s 74 7.337754 3 C py
275 5.623753 10 C s 161 4.909239 6 C py
160 -3.833558 6 C px 213 -3.644566 8 C s
Vector 97 Occ=0.000000D+00 E= 3.232551D-01
MO Center= -6.0D-02, -4.2D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 51.141956 3 C s 130 -32.248664 5 C s
43 -22.179395 2 C s 159 20.325424 6 C s
101 -17.658576 4 C s 104 -14.707419 4 C pz
74 13.366268 3 C py 161 10.019716 6 C py
102 9.387673 4 C px 219 -6.640849 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290020D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.633571 3 C s 130 -32.339441 5 C s
43 17.689348 2 C s 104 -15.823520 4 C pz
75 -13.499592 3 C pz 133 -13.451893 5 C pz
74 12.610239 3 C py 102 9.926861 4 C px
73 8.335533 3 C px 131 7.994192 5 C px
Vector 99 Occ=0.000000D+00 E= 3.389319D-01
MO Center= 3.9D-01, 1.5D-02, 9.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.727234 5 C s 72 8.076429 3 C s
246 6.093582 9 O s 161 5.662572 6 C py
132 -5.550757 5 C py 104 -5.392188 4 C pz
101 -5.344202 4 C s 343 5.318741 14 H s
126 -5.150170 5 C s 219 -4.992880 8 C py
Vector 100 Occ=0.000000D+00 E= 3.487489D-01
MO Center= 4.3D-01, -3.9D-01, -9.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.213230 2 C s 159 -16.848893 6 C s
72 -16.360928 3 C s 74 -13.469770 3 C py
219 -11.808181 8 C py 132 -10.617956 5 C py
101 10.486744 4 C s 306 9.764494 11 C py
75 -6.340030 3 C pz 103 5.781256 4 C py
Vector 101 Occ=0.000000D+00 E= 3.577814D-01
MO Center= 5.8D-01, -2.0D-01, -1.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -23.635360 3 C s 43 22.140017 2 C s
159 -19.286623 6 C s 101 11.811766 4 C s
75 -11.695356 3 C pz 103 -11.226833 4 C py
161 -10.390776 6 C py 130 9.437979 5 C s
246 -8.416521 9 O s 74 -7.869114 3 C py
Vector 102 Occ=0.000000D+00 E= 3.597943D-01
MO Center= -4.5D-01, 4.1D-02, 8.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.969442 3 C s 130 -22.327809 5 C s
159 20.690554 6 C s 74 18.013392 3 C py
43 -17.898459 2 C s 101 -15.455044 4 C s
306 -10.865662 11 C py 104 -8.247383 4 C pz
275 7.514998 10 C s 393 -7.007102 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634561D-01
MO Center= 1.0D-01, 3.2D-02, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.338117 2 C s 130 -11.621915 5 C s
104 -9.090991 4 C pz 132 -7.811504 5 C py
159 -7.551475 6 C s 75 -7.276438 3 C pz
102 5.955811 4 C px 103 5.349286 4 C py
72 5.198499 3 C s 188 -4.496358 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662522D-01
MO Center= -1.8D-02, 1.4D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.510245 2 C s 159 -20.704249 6 C s
75 -12.847426 3 C pz 162 -10.138699 6 C pz
104 -9.957795 4 C pz 72 -8.863677 3 C s
130 -8.868346 5 C s 101 8.321933 4 C s
73 8.020582 3 C px 161 -7.834547 6 C py
Vector 105 Occ=0.000000D+00 E= 3.812965D-01
MO Center= 7.9D-02, 1.5D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.797595 5 C s 72 21.687116 3 C s
43 10.163319 2 C s 104 -8.831218 4 C pz
74 8.054193 3 C py 132 -7.984155 5 C py
75 -7.289458 3 C pz 188 7.156922 7 O s
14 -5.992260 1 O s 102 5.908648 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864434D-01
MO Center= -2.8D-01, 2.3D-01, 7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.083596 3 C s 130 -10.962071 5 C s
104 -5.830343 4 C pz 68 4.912618 3 C s
103 4.303690 4 C py 75 -4.066924 3 C pz
102 3.686472 4 C px 300 -3.462133 11 C s
275 -3.323774 10 C s 132 -3.144017 5 C py
Vector 107 Occ=0.000000D+00 E= 3.930461D-01
MO Center= 3.3D-01, -4.2D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.441217 3 C s 159 22.910038 6 C s
43 -22.646504 2 C s 101 -16.046960 4 C s
130 -14.238283 5 C s 74 13.386287 3 C py
219 9.521041 8 C py 275 9.360435 10 C s
75 8.402521 3 C pz 306 -6.989817 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292429D-01
MO Center= -2.2D-01, -5.4D-01, -4.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.892717 5 C s 72 -12.169896 3 C s
75 11.823105 3 C pz 43 -10.428709 2 C s
104 8.160582 4 C pz 159 7.969729 6 C s
73 -7.196477 3 C px 133 6.582883 5 C pz
300 6.309752 11 C s 102 -5.342669 4 C px
Vector 109 Occ=0.000000D+00 E= 4.380906D-01
MO Center= -2.8D-02, -8.2D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.295601 2 C s 159 -7.419000 6 C s
72 -6.551479 3 C s 306 -4.794946 11 C py
39 -4.574989 2 C s 75 -4.409752 3 C pz
300 4.399485 11 C s 219 3.929777 8 C py
188 3.564173 7 O s 126 -3.266879 5 C s
Vector 110 Occ=0.000000D+00 E= 4.478736D-01
MO Center= 3.1D-01, -1.9D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.051943 2 C s 159 -28.065711 6 C s
75 -20.949896 3 C pz 101 15.091976 4 C s
72 -13.552043 3 C s 73 12.343732 3 C px
74 -10.121853 3 C py 188 8.944805 7 O s
132 -8.647608 5 C py 133 -8.341157 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.607280D-01
MO Center= 3.4D-02, 1.2D+00, 4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.257522 5 C s 72 -12.696009 3 C s
75 7.226938 3 C pz 104 5.793844 4 C pz
132 4.518087 5 C py 14 -4.479816 1 O s
213 4.455432 8 C s 219 -4.414300 8 C py
73 -4.334171 3 C px 275 -4.324642 10 C s
Vector 112 Occ=0.000000D+00 E= 4.667202D-01
MO Center= 8.1D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.229607 2 C s 300 6.721822 11 C s
159 -5.880704 6 C s 155 -5.382986 6 C s
188 5.339707 7 O s 162 4.514942 6 C pz
97 -4.491767 4 C s 213 -4.119250 8 C s
130 -3.781149 5 C s 75 -3.239103 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.804558D-01
MO Center= -4.9D-01, 9.2D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.263709 3 C s 43 -16.020167 2 C s
159 13.095341 6 C s 130 -9.835072 5 C s
39 -7.400503 2 C s 101 -7.116074 4 C s
14 5.288215 1 O s 126 5.050060 5 C s
188 -4.968003 7 O s 219 -4.865749 8 C py
Vector 114 Occ=0.000000D+00 E= 4.842104D-01
MO Center= 1.2D-01, 6.4D-01, -1.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.973238 2 C s 219 -4.664578 8 C py
300 4.344158 11 C s 126 4.294131 5 C s
97 -4.073064 4 C s 75 -3.887868 3 C pz
271 -3.274212 10 C s 159 -3.174335 6 C s
275 -3.185000 10 C s 220 -3.023242 8 C pz
Vector 115 Occ=0.000000D+00 E= 5.045695D-01
MO Center= -2.2D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.630920 4 C s 75 12.437251 3 C pz
130 12.158066 5 C s 43 -9.591597 2 C s
126 -8.293487 5 C s 159 8.054218 6 C s
73 -7.844810 3 C px 132 7.290888 5 C py
300 6.870466 11 C s 72 -6.160655 3 C s
center of mass
--------------
x = 0.05947555 y = 0.06943509 z = 0.08807634
moments of inertia (a.u.)
------------------
2953.424003762419 381.119899234061 676.107941954732
381.119899234061 1630.203841108819 -894.812198328885
676.107941954732 -894.812198328885 2141.826023988748
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.634051 -2.571638 -2.571638 5.777327
1 0 1 0 -0.872410 -0.688576 -0.688576 0.504742
1 0 0 1 -1.522212 -1.905258 -1.905258 2.288304
2 2 0 0 -47.725401 -135.587376 -135.587376 223.449350
2 1 1 0 5.424017 98.165840 98.165840 -190.907663
2 1 0 1 -1.863583 181.033651 181.033651 -363.930885
2 0 2 0 -51.891699 -500.522619 -500.522619 949.153538
2 0 1 1 -6.306278 -239.811921 -239.811921 473.317563
2 0 0 2 -46.140708 -355.974602 -355.974602 665.808496
Line search:
step= 1.00 grad=-1.1D-05 hess= 3.2D-06 energy= -535.491332 mode=downhill
new step= 1.69 predicted energy= -535.491334
--------
Step 15
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33317148 2.73915315 2.51143548
2 C 6.0000 -1.22047343 1.55853558 2.26298532
3 C 6.0000 -0.52251123 1.00512090 1.08982324
4 C 6.0000 0.08437656 1.84155464 0.14880250
5 C 6.0000 0.73904613 1.27957181 -0.92781267
6 C 6.0000 0.80509964 -0.10705480 -1.09928511
7 O 8.0000 1.50010023 -0.65225540 -2.14377662
8 C 6.0000 0.17334546 -0.95786090 -0.17557178
9 O 8.0000 0.16118011 -2.32064094 -0.20567126
10 C 6.0000 0.25904550 -3.04223449 -1.43877912
11 C 6.0000 -0.47076265 -0.37534659 0.91221717
12 H 1.0000 -1.65864230 0.79897558 2.94057351
13 H 1.0000 0.03805487 2.91233874 0.28197103
14 H 1.0000 1.22979304 1.91246102 -1.65855509
15 H 1.0000 1.85867276 0.05480711 -2.68871047
16 H 1.0000 0.00491328 -4.06749686 -1.18442034
17 H 1.0000 1.26224426 -3.00034222 -1.85269185
18 H 1.0000 -0.45460129 -2.66233015 -2.17077533
19 H 1.0000 -0.94120596 -1.03751658 1.62748224
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3941285884
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.7581752933 0.4812529538 2.3150123780
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.27228E-07
Largest S eigenvalue : 8.38975E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.27D-07 1.58D-06 3.59D-06 6.00D-06 8.39D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 993.9
Time prior to 1st pass: 993.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4912753749 -1.12D+03 1.28D-04 3.22D-04 998.8
d= 0,ls=0.0,diis 2 -535.4913320624 -5.67D-05 7.83D-06 2.71D-06 1003.8
d= 0,ls=0.0,diis 3 -535.4913325273 -4.65D-07 2.77D-06 1.88D-06 1008.8
Total DFT energy = -535.491332527311
One electron energy = -1881.121937470293
Coulomb energy = 836.474957587810
Exchange-Corr. energy = -72.238481233246
Nuclear repulsion energy = 581.394128588418
Numeric. integr. density = 79.999987378207
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019327D+01
MO Center= -2.3D-01, 1.4D+00, 6.3D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.403183 3 C s 88 -0.394276 4 C s
60 0.322881 3 C s 89 -0.315797 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097599D+00
MO Center= 1.2D+00, -6.8D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466302 7 O s 184 0.319453 7 O s
238 0.184039 9 O s 176 -0.158253 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071116D+00
MO Center= 3.6D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469197 9 O s 242 0.325273 9 O s
180 -0.202362 7 O s 184 -0.164326 7 O s
213 0.158663 8 C s 234 -0.158453 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046690D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483192 1 O s 10 0.315324 1 O s
35 0.215134 2 C s 2 -0.164857 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780745D-01
MO Center= 8.2D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221760 3 C s 296 0.216866 11 C s
93 0.209407 4 C s 122 0.198322 5 C s
151 0.173737 6 C s 209 0.172894 8 C s
Vector 16 Occ=2.000000D+00 E=-7.805223D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260410 8 C s 93 0.236930 4 C s
122 0.201746 5 C s 267 0.193111 10 C s
296 -0.176430 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783770D-01
MO Center= 3.7D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270468 3 C s 151 -0.249626 6 C s
122 -0.211136 5 C s 296 0.176657 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112914D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332424 10 C s 93 -0.170304 4 C s
151 0.156849 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671247D-01
MO Center= 6.6D-02, -7.7D-02, 1.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218495 11 C s 35 0.201567 2 C s
151 0.174186 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445553D-01
MO Center= 7.8D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229694 4 C s 35 -0.188781 2 C s
122 -0.188051 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805488D-01
MO Center= -1.6D-01, -2.8D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223679 2 C s 209 0.171183 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745647D-01
MO Center= 6.8D-01, -5.0D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.195637 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342802D-01
MO Center= -9.3D-02, 8.7D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121710 9 O py 38 0.120610 2 C pz
321 0.111153 12 H s 96 -0.109576 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088411D-01
MO Center= -1.8D-02, -5.1D-01, 6.7D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.162993 9 O py
Vector 25 Occ=2.000000D+00 E=-4.912069D-01
MO Center= -7.8D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191019 3 C s 130 -0.154685 5 C s
Vector 26 Occ=2.000000D+00 E=-4.816403D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181464 9 O px 268 0.181478 10 C px
243 0.156856 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594205D-01
MO Center= -3.4D-02, 6.7D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139169 6 C s 299 0.137874 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.500497D-01
MO Center= -1.2D-01, 4.3D-01, 3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.128865 7 O py 8 0.119090 1 O py
298 0.119313 11 C py
Vector 29 Occ=2.000000D+00 E=-4.449487D-01
MO Center= 3.1D-02, -7.3D-01, -2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 -0.142987 10 C py 8 0.130190 1 O py
Vector 30 Occ=2.000000D+00 E=-4.340928D-01
MO Center= 5.0D-01, -4.0D-01, -8.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.194438 7 O px 185 0.169979 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216594D-01
MO Center= -8.9D-02, 1.3D-01, 2.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192256 1 O py 72 -0.183322 3 C s
182 -0.164749 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065218D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219298 1 O px 36 0.188908 2 C px
11 0.182151 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957091D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194078 7 O py 186 0.159845 7 O py
96 -0.150925 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.855877D-01
MO Center= 3.9D-03, 2.5D-01, 2.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184280 4 C py 66 -0.155736 3 C py
Vector 35 Occ=2.000000D+00 E=-3.706336D-01
MO Center= 1.4D-01, -7.0D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.147553 7 O px 185 0.137083 7 O px
Vector 36 Occ=2.000000D+00 E=-3.435769D-01
MO Center= 1.2D-01, -6.7D-01, -2.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.190864 9 O pz 245 0.177068 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.271159D-01
MO Center= 2.0D-01, -1.0D+00, -3.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252464 9 O px 243 0.238298 9 O px
235 0.173855 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660609D-01
MO Center= 7.4D-02, 4.8D-01, 8.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188927 5 C px 297 -0.179290 11 C px
127 0.167191 5 C px 301 -0.156755 11 C px
Vector 39 Occ=2.000000D+00 E=-2.619649D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325696 1 O pz 13 0.303387 1 O pz
5 0.225516 1 O pz 43 0.204240 2 C s
7 -0.179838 1 O px 11 -0.167617 1 O px
322 -0.164772 12 H s
Vector 40 Occ=2.000000D+00 E=-2.356239D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207550 9 O px 243 0.203809 9 O px
210 -0.161853 8 C px 214 -0.157590 8 C px
Vector 41 Occ=0.000000D+00 E=-6.734962D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274871 2 C px 156 0.208224 6 C px
11 -0.202018 1 O px 36 0.202857 2 C px
102 -0.191444 4 C px 7 -0.186596 1 O px
73 0.181695 3 C px 42 0.166356 2 C pz
152 0.156391 6 C px 158 0.153434 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.000548D-02
MO Center= 1.5D-01, 4.6D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.515467 8 C py 305 -0.475141 11 C px
131 -0.447597 5 C px 275 0.448405 10 C s
220 0.430800 8 C pz 218 0.337520 8 C px
102 0.328551 4 C px 307 -0.318780 11 C pz
127 -0.281170 5 C px 133 -0.277372 5 C pz
Vector 43 Occ=0.000000D+00 E=-2.471825D-02
MO Center= 1.9D+00, 4.1D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -1.717069 14 H s 275 1.589547 10 C s
43 1.122777 2 C s 353 -1.088558 15 H s
133 -1.080604 5 C pz 75 -0.920239 3 C pz
131 0.775324 5 C px 219 0.714456 8 C py
383 -0.584915 18 H s 132 0.566766 5 C py
Vector 44 Occ=0.000000D+00 E=-3.115544D-03
MO Center= -1.6D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.243913 10 C s 43 1.880155 2 C s
393 -1.616144 19 H s 383 -1.482411 18 H s
363 -1.390464 16 H s 130 -1.372398 5 C s
343 1.146583 14 H s 75 -1.082166 3 C pz
306 -1.057170 11 C py 307 1.046856 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.516630D-03
MO Center= -3.6D-01, 5.5D-01, 7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.486339 3 C s 343 -2.385303 14 H s
43 2.358940 2 C s 133 -2.049299 5 C pz
393 -2.011426 19 H s 323 -1.965353 12 H s
75 -1.688533 3 C pz 130 -1.407431 5 C s
306 -1.392439 11 C py 131 1.347995 5 C px
Vector 46 Occ=0.000000D+00 E= 1.502169D-02
MO Center= 1.0D-02, 3.2D-01, -4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.285586 5 C s 275 2.253208 10 C s
333 -2.220083 13 H s 393 2.074895 19 H s
43 -1.878828 2 C s 343 -1.669361 14 H s
72 -1.658225 3 C s 306 1.543923 11 C py
103 1.475819 4 C py 383 -1.239237 18 H s
Vector 47 Occ=0.000000D+00 E= 2.309291D-02
MO Center= -1.1D-01, -1.3D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -2.390075 18 H s 72 2.344586 3 C s
130 -2.276111 5 C s 363 2.102886 16 H s
275 -1.674511 10 C s 373 1.580357 17 H s
219 -1.177647 8 C py 75 -1.103276 3 C pz
102 0.912319 4 C px 104 -0.848307 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.724132D-02
MO Center= -2.9D-01, -1.5D+00, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.579978 3 C s 130 -5.307803 5 C s
323 2.845461 12 H s 43 -2.484417 2 C s
104 -2.446351 4 C pz 101 -2.205680 4 C s
162 1.867091 6 C pz 393 -1.738809 19 H s
74 1.419267 3 C py 102 1.387797 4 C px
Vector 49 Occ=0.000000D+00 E= 2.909515D-02
MO Center= 1.5D-01, -1.0D+00, -1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 3.051470 16 H s 130 -3.034779 5 C s
43 2.937237 2 C s 333 -2.699819 13 H s
103 2.680415 4 C py 275 2.646352 10 C s
159 -2.282649 6 C s 277 1.977336 10 C py
393 1.855272 19 H s 373 -1.828131 17 H s
Vector 50 Occ=0.000000D+00 E= 3.761553D-02
MO Center= -2.9D-02, -6.9D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.013118 2 C s 383 2.349961 18 H s
159 -2.253115 6 C s 373 -2.051959 17 H s
75 -1.990404 3 C pz 333 -1.661108 13 H s
72 -1.400914 3 C s 101 1.374619 4 C s
132 -1.181316 5 C py 103 1.159850 4 C py
Vector 51 Occ=0.000000D+00 E= 4.823408D-02
MO Center= -1.0D-01, -1.4D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.188694 3 C s 343 -3.679791 14 H s
393 -3.416565 19 H s 130 -3.192123 5 C s
363 3.201627 16 H s 333 2.826801 13 H s
373 -2.708643 17 H s 133 -2.423425 5 C pz
103 -2.102881 4 C py 307 2.094510 11 C pz
Vector 52 Occ=0.000000D+00 E= 5.679291D-02
MO Center= 1.0D-01, 4.9D-01, 2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.102056 14 H s 333 -4.261736 13 H s
132 -3.789145 5 C py 219 -3.008700 8 C py
393 -2.835799 19 H s 101 2.795526 4 C s
103 2.745588 4 C py 323 2.716849 12 H s
74 -2.231663 3 C py 353 -2.206053 15 H s
Vector 53 Occ=0.000000D+00 E= 6.008788D-02
MO Center= -3.0D-02, 3.7D-01, 9.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.835385 3 C s 130 -4.556132 5 C s
343 3.089553 14 H s 393 -2.947995 19 H s
104 -2.403252 4 C pz 333 -2.338136 13 H s
73 2.246624 3 C px 323 2.202171 12 H s
373 2.045595 17 H s 103 1.968991 4 C py
Vector 54 Occ=0.000000D+00 E= 6.678515D-02
MO Center= 5.2D-01, -1.2D-01, -3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.662459 3 C s 43 -8.293290 2 C s
130 -6.324472 5 C s 101 -5.880554 4 C s
159 5.804903 6 C s 74 3.645920 3 C py
161 2.376454 6 C py 275 2.179457 10 C s
73 -1.899183 3 C px 46 1.855277 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.121017D-02
MO Center= -8.0D-01, 6.5D-02, -5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.368687 3 C s 130 -8.340067 5 C s
101 -3.429574 4 C s 43 -3.021970 2 C s
104 -2.848521 4 C pz 75 -2.755784 3 C pz
307 2.300700 11 C pz 393 -2.270315 19 H s
159 2.229260 6 C s 102 2.194978 4 C px
Vector 56 Occ=0.000000D+00 E= 8.428326D-02
MO Center= 1.9D+00, 7.0D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.764575 2 C s 75 -11.262656 3 C pz
159 -9.877550 6 C s 133 -8.647426 5 C pz
73 7.091387 3 C px 101 6.408411 4 C s
343 -5.662698 14 H s 131 5.593929 5 C px
130 -5.068357 5 C s 161 -4.448193 6 C py
Vector 57 Occ=0.000000D+00 E= 8.664482D-02
MO Center= -9.9D-02, 1.0D+00, 5.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.503529 2 C s 159 -8.688257 6 C s
101 6.346268 4 C s 75 -5.360514 3 C pz
72 -4.724851 3 C s 74 -3.937618 3 C py
333 -3.950998 13 H s 132 -3.793255 5 C py
133 -3.305961 5 C pz 103 3.011889 4 C py
Vector 58 Occ=0.000000D+00 E= 9.575638D-02
MO Center= -2.8D-01, -9.1D-01, 1.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.505299 2 C s 219 6.303333 8 C py
306 -4.138323 11 C py 275 3.759488 10 C s
75 -3.676999 3 C pz 373 3.586018 17 H s
133 -3.405254 5 C pz 383 -3.254924 18 H s
393 -3.174682 19 H s 130 -2.956555 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011502D-01
MO Center= 3.9D-01, -3.5D-01, -2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.920935 2 C s 219 5.501078 8 C py
159 -3.439013 6 C s 306 -3.248854 11 C py
275 3.193055 10 C s 131 2.909821 5 C px
343 -2.877341 14 H s 160 -2.784361 6 C px
133 -2.605119 5 C pz 75 -2.444081 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.057566D-01
MO Center= -1.2D-01, -6.5D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.256417 2 C s 75 -9.700198 3 C pz
159 -9.188593 6 C s 275 -7.676336 10 C s
133 -7.527077 5 C pz 130 -6.649202 5 C s
393 -6.596458 19 H s 73 5.874406 3 C px
162 5.221310 6 C pz 101 5.080478 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122827D-01
MO Center= 5.9D-01, 9.7D-01, -8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.115492 2 C s 72 -13.177978 3 C s
159 -12.417118 6 C s 132 -6.190406 5 C py
343 5.722264 14 H s 101 5.450348 4 C s
75 -4.840897 3 C pz 46 -4.553015 2 C pz
74 -4.120387 3 C py 161 -4.065955 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142203D-01
MO Center= -9.5D-01, -1.6D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.235598 3 C s 275 9.021699 10 C s
307 6.158614 11 C pz 393 -6.023312 19 H s
130 -5.107672 5 C s 306 -4.658470 11 C py
305 -4.327590 11 C px 323 -3.863273 12 H s
74 3.168562 3 C py 75 -2.999504 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.188264D-01
MO Center= 4.0D-01, 6.1D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.634673 3 C s 130 -9.774222 5 C s
159 7.578120 6 C s 275 7.400862 10 C s
43 -6.568461 2 C s 101 -5.865248 4 C s
74 5.532310 3 C py 104 -3.607642 4 C pz
103 3.526068 4 C py 343 -3.370200 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259044D-01
MO Center= -4.2D-02, -1.6D+00, -5.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.045464 3 C s 43 -15.880454 2 C s
130 -14.492544 5 C s 159 12.792635 6 C s
275 -11.745775 10 C s 219 -8.872064 8 C py
101 -7.757384 4 C s 162 5.987042 6 C pz
74 5.659073 3 C py 161 5.017849 6 C py
Vector 65 Occ=0.000000D+00 E= 1.280936D-01
MO Center= -2.6D-01, -9.1D-01, -2.8D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.985537 2 C s 159 -8.608489 6 C s
275 -5.734704 10 C s 72 -4.892304 3 C s
75 -4.689538 3 C pz 101 4.596797 4 C s
306 -4.190720 11 C py 73 4.132473 3 C px
219 4.101786 8 C py 161 -3.445321 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314684D-01
MO Center= -2.3D-01, 3.2D-01, 4.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.671492 3 C s 130 -6.914133 5 C s
43 4.254624 2 C s 323 -3.971987 12 H s
104 -3.937542 4 C pz 74 3.432984 3 C py
363 3.316720 16 H s 219 3.008070 8 C py
131 2.753452 5 C px 277 2.639799 10 C py
Vector 67 Occ=0.000000D+00 E= 1.396241D-01
MO Center= -6.0D-02, -1.1D+00, -5.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.798950 16 H s 277 4.274065 10 C py
373 -3.373992 17 H s 74 -2.873962 3 C py
275 2.595750 10 C s 306 2.412591 11 C py
383 -2.357034 18 H s 162 2.314406 6 C pz
305 -2.193662 11 C px 133 -1.936714 5 C pz
Vector 68 Occ=0.000000D+00 E= 1.405224D-01
MO Center= -5.4D-01, -4.2D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.015131 3 C s 43 -12.723966 2 C s
159 11.093051 6 C s 101 -7.174891 4 C s
74 6.156699 3 C py 130 -6.107242 5 C s
75 5.452230 3 C pz 46 5.004426 2 C pz
220 4.345269 8 C pz 161 4.137392 6 C py
Vector 69 Occ=0.000000D+00 E= 1.454866D-01
MO Center= -5.2D-01, 2.8D-01, 6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.552450 2 C s 159 -10.720675 6 C s
132 -8.299605 5 C py 73 7.837710 3 C px
104 -7.716144 4 C pz 75 -7.601737 3 C pz
130 -7.435998 5 C s 46 -7.021322 2 C pz
101 6.200331 4 C s 323 6.226093 12 H s
Vector 70 Occ=0.000000D+00 E= 1.492529D-01
MO Center= -2.9D-01, 3.3D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.845671 3 C s 130 -6.217921 5 C s
103 -5.205657 4 C py 104 -5.191385 4 C pz
101 -5.022087 4 C s 159 4.978730 6 C s
323 4.888238 12 H s 275 -4.769495 10 C s
43 -4.517258 2 C s 333 3.939512 13 H s
Vector 71 Occ=0.000000D+00 E= 1.507420D-01
MO Center= 5.2D-01, 1.3D+00, -9.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.826843 2 C s 159 -9.110557 6 C s
103 8.789114 4 C py 132 -8.512617 5 C py
333 -8.493528 13 H s 75 -7.718556 3 C pz
101 7.231354 4 C s 130 -6.878947 5 C s
102 5.987099 4 C px 343 5.829702 14 H s
Vector 72 Occ=0.000000D+00 E= 1.603151D-01
MO Center= 1.4D-02, 4.9D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.498460 14 H s 132 -7.134347 5 C py
133 5.823954 5 C pz 162 -5.693736 6 C pz
220 4.918445 8 C pz 103 4.457960 4 C py
333 -3.667616 13 H s 72 -3.585178 3 C s
393 -3.492785 19 H s 323 3.115165 12 H s
Vector 73 Occ=0.000000D+00 E= 1.636899D-01
MO Center= 3.7D-01, -5.1D-01, 2.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.627688 2 C s 159 -11.195633 6 C s
75 -10.966419 3 C pz 72 -8.217373 3 C s
101 7.324403 4 C s 393 -5.433561 19 H s
133 -5.252092 5 C pz 307 5.261645 11 C pz
44 3.795507 2 C px 46 -3.800459 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.643842D-01
MO Center= -3.1D-01, -7.5D-01, 5.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.523549 3 C s 130 -25.152389 5 C s
101 -12.463535 4 C s 43 -12.082410 2 C s
104 -11.258625 4 C pz 159 11.058092 6 C s
74 10.400452 3 C py 393 -8.029518 19 H s
102 6.390470 4 C px 161 5.426055 6 C py
Vector 75 Occ=0.000000D+00 E= 1.707461D-01
MO Center= 3.5D-01, -5.7D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.593097 3 C s 130 -6.251968 5 C s
103 5.214846 4 C py 43 -4.642811 2 C s
333 -4.257198 13 H s 306 3.740401 11 C py
307 3.449444 11 C pz 343 3.401617 14 H s
132 -3.235620 5 C py 45 2.932230 2 C py
Vector 76 Occ=0.000000D+00 E= 1.811831D-01
MO Center= -3.9D-01, 6.0D-01, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.417311 2 C s 130 -8.921072 5 C s
72 6.500366 3 C s 75 -6.212156 3 C pz
133 -6.121935 5 C pz 333 5.952466 13 H s
102 5.683640 4 C px 103 -5.100655 4 C py
74 4.693730 3 C py 159 -4.702248 6 C s
Vector 77 Occ=0.000000D+00 E= 1.820170D-01
MO Center= 4.6D-01, -1.1D+00, -9.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.019497 5 C s 43 -18.931191 2 C s
104 14.982970 4 C pz 72 -14.179745 3 C s
75 12.524757 3 C pz 159 10.090374 6 C s
132 8.274420 5 C py 102 -7.905763 4 C px
73 -7.699633 3 C px 131 -6.415874 5 C px
Vector 78 Occ=0.000000D+00 E= 1.929836D-01
MO Center= 1.5D-01, 1.9D-01, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.117214 2 C s 72 -18.433896 3 C s
159 -15.378286 6 C s 101 9.414765 4 C s
46 -6.259809 2 C pz 73 5.278712 3 C px
74 -5.013616 3 C py 130 4.972917 5 C s
131 4.893202 5 C px 104 -4.344118 4 C pz
Vector 79 Occ=0.000000D+00 E= 1.977439D-01
MO Center= -7.5D-02, -7.7D-02, 7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.204718 2 C s 130 -11.714032 5 C s
75 -10.590972 3 C pz 73 10.298509 3 C px
159 -10.098589 6 C s 131 7.604117 5 C px
161 -7.470379 6 C py 133 -6.508565 5 C pz
104 -6.466197 4 C pz 306 -6.310962 11 C py
Vector 80 Occ=0.000000D+00 E= 2.021021D-01
MO Center= 2.5D-01, 1.2D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 46.849103 3 C s 130 -35.104602 5 C s
104 -15.999158 4 C pz 101 -13.852421 4 C s
159 10.452122 6 C s 74 10.350898 3 C py
43 -9.393952 2 C s 102 9.242578 4 C px
161 7.111474 6 C py 132 -5.398272 5 C py
Vector 81 Occ=0.000000D+00 E= 2.071922D-01
MO Center= 5.5D-01, -8.9D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.941401 3 C s 130 -32.439314 5 C s
133 -14.449740 5 C pz 219 13.664253 8 C py
74 13.021547 3 C py 75 -12.686009 3 C pz
104 -10.755445 4 C pz 162 10.602035 6 C pz
101 -10.483532 4 C s 102 9.371251 4 C px
Vector 82 Occ=0.000000D+00 E= 2.245189D-01
MO Center= -2.8D-01, -4.2D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.912234 2 C s 159 -16.117908 6 C s
72 -11.775232 3 C s 132 -9.934983 5 C py
219 -8.506049 8 C py 104 -8.333101 4 C pz
46 -7.482846 2 C pz 162 6.166740 6 C pz
101 5.834116 4 C s 102 5.721809 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350921D-01
MO Center= 4.1D-01, -4.2D-01, -1.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.398211 3 C s 219 -12.398552 8 C py
275 -11.666606 10 C s 130 -9.138878 5 C s
73 6.900308 3 C px 220 -5.684374 8 C pz
104 -5.088922 4 C pz 75 -4.902367 3 C pz
213 4.453636 8 C s 217 4.250019 8 C s
Vector 84 Occ=0.000000D+00 E= 2.413773D-01
MO Center= 5.4D-02, 1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.933916 5 C s 72 47.268207 3 C s
104 -26.193162 4 C pz 75 -24.155729 3 C pz
43 19.144609 2 C s 102 18.323884 4 C px
133 -15.706475 5 C pz 132 -14.092743 5 C py
73 12.727939 3 C px 103 11.473501 4 C py
Vector 85 Occ=0.000000D+00 E= 2.459229D-01
MO Center= 5.9D-02, -1.0D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.001760 3 C s 101 -14.574542 4 C s
130 -14.600876 5 C s 159 13.545019 6 C s
43 -12.658126 2 C s 275 11.168656 10 C s
74 10.040082 3 C py 219 8.620944 8 C py
75 7.425606 3 C pz 104 -7.286972 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.516832D-01
MO Center= 4.6D-01, -8.2D-02, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -25.527667 5 C s 72 23.242118 3 C s
104 -12.957632 4 C pz 75 -11.954148 3 C pz
132 -11.247408 5 C py 73 10.895277 3 C px
43 10.113680 2 C s 219 -9.929158 8 C py
133 -6.861804 5 C pz 159 -6.672272 6 C s
Vector 87 Occ=0.000000D+00 E= 2.577264D-01
MO Center= 2.1D-01, 2.2D-01, 5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -18.676486 5 C s 72 17.915257 3 C s
104 -12.330267 4 C pz 219 10.837639 8 C py
306 -8.754839 11 C py 74 6.799202 3 C py
101 -6.555797 4 C s 393 -5.878025 19 H s
73 5.260813 3 C px 102 5.160993 4 C px
Vector 88 Occ=0.000000D+00 E= 2.618624D-01
MO Center= 1.5D-01, 7.1D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.306367 2 C s 72 -44.486193 3 C s
159 -38.981426 6 C s 101 25.067720 4 C s
75 -19.115652 3 C pz 74 -16.128649 3 C py
161 -14.458953 6 C py 130 11.691659 5 C s
73 11.555119 3 C px 162 -10.935694 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670894D-01
MO Center= -3.5D-01, 1.8D-01, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 60.388165 2 C s 159 -41.069302 6 C s
72 -28.030791 3 C s 75 -26.617862 3 C pz
101 23.555787 4 C s 132 -18.810126 5 C py
73 15.547126 3 C px 275 10.360460 10 C s
104 -10.214463 4 C pz 74 -9.996214 3 C py
Vector 90 Occ=0.000000D+00 E= 2.727496D-01
MO Center= -2.7D-01, 5.7D-01, 7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.461582 3 C s 130 -16.899672 5 C s
133 -8.315724 5 C pz 275 7.391306 10 C s
307 7.263037 11 C pz 75 -7.221080 3 C pz
162 6.512590 6 C pz 104 -6.090635 4 C pz
101 -6.017496 4 C s 43 -5.511497 2 C s
Vector 91 Occ=0.000000D+00 E= 2.770522D-01
MO Center= 7.3D-01, 4.6D-02, -8.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.734789 2 C s 159 -29.055738 6 C s
75 -22.179929 3 C pz 133 -15.670715 5 C pz
73 13.490219 3 C px 101 13.462586 4 C s
130 -12.139141 5 C s 104 -10.755485 4 C pz
72 -10.106581 3 C s 131 9.825945 5 C px
Vector 92 Occ=0.000000D+00 E= 2.875150D-01
MO Center= -1.8D-02, -1.6D-01, -7.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.241538 3 C s 130 -23.275333 5 C s
275 -17.554108 10 C s 104 -13.132978 4 C pz
219 -10.145077 8 C py 102 8.305008 4 C px
132 -7.405266 5 C py 75 -6.666820 3 C pz
133 -6.375724 5 C pz 307 5.909050 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901508D-01
MO Center= -1.6D-01, 2.5D-01, 7.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.655868 2 C s 130 -19.642702 5 C s
75 -15.026612 3 C pz 72 14.110679 3 C s
275 -13.805935 10 C s 132 -12.256623 5 C py
104 -11.850953 4 C pz 159 -10.201855 6 C s
73 9.146416 3 C px 102 7.510519 4 C px
Vector 94 Occ=0.000000D+00 E= 2.937023D-01
MO Center= 1.3D-02, 7.1D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -11.118992 3 C pz 72 11.063030 3 C s
307 10.563002 11 C pz 220 -10.377533 8 C pz
219 -10.252893 8 C py 130 -9.828954 5 C s
133 -7.861971 5 C pz 73 6.397236 3 C px
104 -6.227970 4 C pz 162 5.950375 6 C pz
Vector 95 Occ=0.000000D+00 E= 3.044623D-01
MO Center= -5.3D-02, 6.2D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.244493 5 C s 43 -28.303661 2 C s
72 -26.440092 3 C s 104 25.501157 4 C pz
75 22.653702 3 C pz 132 21.323883 5 C py
159 16.593044 6 C s 102 -16.260756 4 C px
73 -13.428305 3 C px 46 9.560451 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.138369D-01
MO Center= -3.1D-01, -1.3D+00, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.102487 3 C s 43 -12.274392 2 C s
130 -11.556239 5 C s 159 10.183761 6 C s
101 -8.532500 4 C s 74 7.276530 3 C py
275 5.641217 10 C s 161 4.846030 6 C py
160 -3.811501 6 C px 46 3.701175 2 C pz
Vector 97 Occ=0.000000D+00 E= 3.231998D-01
MO Center= -5.5D-02, -4.0D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 51.556845 3 C s 130 -32.407364 5 C s
43 -22.111726 2 C s 159 20.319580 6 C s
101 -17.710762 4 C s 104 -14.813589 4 C pz
74 13.395112 3 C py 161 10.047840 6 C py
102 9.468089 4 C px 219 -6.679479 8 C py
Vector 98 Occ=0.000000D+00 E= 3.292394D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.015467 3 C s 130 -32.062094 5 C s
43 18.436785 2 C s 104 -15.711365 4 C pz
75 -13.786748 3 C pz 133 -13.566015 5 C pz
74 12.344331 3 C py 102 9.874311 4 C px
73 8.460674 3 C px 131 8.055545 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388972D-01
MO Center= 4.0D-01, 1.9D-02, 7.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.300752 5 C s 72 8.730094 3 C s
246 6.137382 9 O s 104 -5.721278 4 C pz
161 5.691062 6 C py 132 -5.640693 5 C py
101 -5.485685 4 C s 343 5.295935 14 H s
126 -5.170044 5 C s 219 -4.997537 8 C py
Vector 100 Occ=0.000000D+00 E= 3.489434D-01
MO Center= 4.2D-01, -3.9D-01, -7.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.168311 2 C s 159 -16.733337 6 C s
72 -16.415159 3 C s 74 -13.483930 3 C py
219 -11.779555 8 C py 101 10.536030 4 C s
132 -10.513396 5 C py 306 9.818772 11 C py
75 -6.302833 3 C pz 103 5.843588 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575853D-01
MO Center= 6.0D-01, -2.4D-01, -4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -25.659602 3 C s 43 23.586380 2 C s
159 -20.630024 6 C s 101 12.741610 4 C s
75 -12.095430 3 C pz 103 -10.663320 4 C py
161 -10.527920 6 C py 130 10.059382 5 C s
74 -8.948001 3 C py 246 -8.240628 9 O s
Vector 102 Occ=0.000000D+00 E= 3.599092D-01
MO Center= -4.4D-01, 2.5D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.027704 3 C s 130 -21.618815 5 C s
159 20.074083 6 C s 74 17.624379 3 C py
43 -17.309196 2 C s 101 -15.001060 4 C s
306 -11.127838 11 C py 104 -8.054044 4 C pz
275 7.368237 10 C s 393 -7.350472 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634903D-01
MO Center= 9.6D-02, 3.9D-02, 1.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.521124 2 C s 130 -11.857189 5 C s
104 -8.997736 4 C pz 132 -7.818440 5 C py
159 -6.854802 6 C s 75 -6.801892 3 C pz
72 5.892831 3 C s 102 5.913571 4 C px
103 5.694764 4 C py 188 -4.658205 7 O s
Vector 104 Occ=0.000000D+00 E= 3.661716D-01
MO Center= -8.6D-03, 1.3D-01, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.477459 2 C s 159 -20.621161 6 C s
75 -12.865751 3 C pz 162 -10.197771 6 C pz
104 -9.994582 4 C pz 130 -9.004216 5 C s
72 -8.778683 3 C s 101 8.219641 4 C s
73 8.039255 3 C px 161 -7.799277 6 C py
Vector 105 Occ=0.000000D+00 E= 3.810230D-01
MO Center= 8.3D-02, 1.7D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.480531 5 C s 72 21.132023 3 C s
43 10.478052 2 C s 104 -8.653381 4 C pz
132 -7.978885 5 C py 74 7.922821 3 C py
75 -7.308580 3 C pz 188 7.086565 7 O s
14 -6.001794 1 O s 102 5.816013 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864281D-01
MO Center= -2.7D-01, 2.1D-01, 7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.743981 3 C s 130 -11.379203 5 C s
104 -5.969107 4 C pz 68 4.928005 3 C s
103 4.431938 4 C py 75 -4.081088 3 C pz
102 3.765417 4 C px 300 -3.502149 11 C s
275 -3.304424 10 C s 132 -3.203619 5 C py
Vector 107 Occ=0.000000D+00 E= 3.927202D-01
MO Center= 3.1D-01, -4.0D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.808197 3 C s 159 22.707835 6 C s
43 -22.320316 2 C s 101 -15.948729 4 C s
130 -14.534403 5 C s 74 13.394956 3 C py
219 9.351468 8 C py 275 9.195640 10 C s
75 8.220591 3 C pz 306 -6.994375 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292830D-01
MO Center= -2.3D-01, -5.1D-01, 1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.840874 5 C s 72 -12.294235 3 C s
75 11.720222 3 C pz 43 -10.134679 2 C s
104 8.072318 4 C pz 159 7.793922 6 C s
73 -7.129442 3 C px 133 6.526655 5 C pz
300 6.419044 11 C s 102 -5.279293 4 C px
Vector 109 Occ=0.000000D+00 E= 4.376937D-01
MO Center= -1.8D-02, -8.0D-01, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.983296 2 C s 159 -8.001573 6 C s
72 -6.705561 3 C s 75 -4.994596 3 C pz
306 -4.659221 11 C py 39 -4.585219 2 C s
300 4.159586 11 C s 219 3.938616 8 C py
188 3.684211 7 O s 101 3.530092 4 C s
Vector 110 Occ=0.000000D+00 E= 4.476274D-01
MO Center= 3.1D-01, -2.5D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.452918 2 C s 159 -27.624729 6 C s
75 -20.703569 3 C pz 101 14.783373 4 C s
72 -13.299168 3 C s 73 12.151566 3 C px
74 -10.083326 3 C py 188 8.743701 7 O s
132 -8.471280 5 C py 133 -8.168057 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.607666D-01
MO Center= 2.9D-02, 1.2D+00, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.109516 5 C s 72 -12.900243 3 C s
75 6.948020 3 C pz 104 5.674425 4 C pz
219 -4.527636 8 C py 14 -4.454412 1 O s
300 4.414553 11 C s 275 -4.370837 10 C s
132 4.339194 5 C py 213 4.340662 8 C s
Vector 112 Occ=0.000000D+00 E= 4.668041D-01
MO Center= 8.6D-02, -1.6D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.448690 2 C s 300 6.631128 11 C s
159 -5.987956 6 C s 155 -5.493179 6 C s
188 5.488441 7 O s 162 4.586523 6 C pz
97 -4.506986 4 C s 130 -4.424979 5 C s
213 -4.204333 8 C s 75 -3.523619 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.806486D-01
MO Center= -5.0D-01, 9.4D-01, 7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.296732 3 C s 43 -16.079939 2 C s
159 13.121985 6 C s 130 -9.680048 5 C s
39 -7.441886 2 C s 101 -7.063161 4 C s
14 5.334100 1 O s 126 5.053632 5 C s
188 -5.043170 7 O s 219 -5.011751 8 C py
Vector 114 Occ=0.000000D+00 E= 4.839700D-01
MO Center= 1.3D-01, 6.3D-01, -1.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.486083 2 C s 219 -4.605831 8 C py
300 4.356390 11 C s 126 4.255469 5 C s
97 -4.199767 4 C s 75 -4.075923 3 C pz
159 -3.601017 6 C s 275 -3.228078 10 C s
271 -3.184389 10 C s 101 3.109744 4 C s
Vector 115 Occ=0.000000D+00 E= 5.047033D-01
MO Center= -2.2D-01, 9.9D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.630412 4 C s 75 12.462030 3 C pz
130 12.200460 5 C s 43 -9.632793 2 C s
126 -8.270321 5 C s 159 8.086485 6 C s
73 -7.847960 3 C px 132 7.300782 5 C py
300 6.888612 11 C s 72 -6.146660 3 C s
center of mass
--------------
x = 0.05920671 y = 0.06910027 z = 0.08846121
moments of inertia (a.u.)
------------------
2953.275093774295 381.673330067020 676.069930375711
381.673330067020 1630.012862976002 -894.762594099685
676.069930375711 -894.762594099685 2141.528921191281
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.631623 -2.563276 -2.563276 5.758175
1 0 1 0 -0.871431 -0.676342 -0.676342 0.481253
1 0 0 1 -1.523162 -1.919087 -1.919087 2.315012
2 2 0 0 -47.760197 -135.532012 -135.532012 223.303828
2 1 1 0 5.414958 98.330450 98.330450 -191.245941
2 1 0 1 -1.849821 181.026872 181.026872 -363.903565
2 0 2 0 -51.892258 -500.468376 -500.468376 949.044495
2 0 1 1 -6.298517 -239.795067 -239.795067 473.291617
2 0 0 2 -46.096780 -355.988492 -355.988492 665.880204
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.519329 5.176249 4.745925 -0.000002 0.000178 0.000045
2 C -2.306360 2.945205 4.276422 0.000090 -0.000194 -0.000046
3 C -0.987403 1.899403 2.059467 -0.000311 -0.000131 -0.000090
4 C 0.159449 3.480034 0.281196 0.000002 0.000038 -0.000238
5 C 1.396595 2.418040 -1.753312 0.000190 0.000061 0.000188
6 C 1.521418 -0.202304 -2.077348 -0.000724 -0.000090 -0.000294
7 O 2.834778 -1.232584 -4.051150 0.000147 0.000098 -0.000048
8 C 0.327575 -1.810095 -0.331783 0.001888 0.000055 0.000351
9 O 0.304586 -4.385375 -0.388662 -0.003177 0.000057 -0.000493
10 C 0.489525 -5.748990 -2.718898 0.001466 -0.000072 0.000205
11 C -0.889612 -0.709302 1.723840 0.000482 0.000035 0.000347
12 H -3.134379 1.509845 5.556878 -0.000029 0.000008 0.000014
13 H 0.071913 5.503522 0.532848 -0.000075 -0.000008 0.000024
14 H 2.323972 3.614027 -3.134215 0.000035 -0.000031 0.000013
15 H 3.512382 0.103570 -5.080926 -0.000184 -0.000096 0.000013
16 H 0.009285 -7.686455 -2.238230 0.000185 -0.000023 0.000035
17 H 2.385296 -5.669825 -3.501080 -0.000040 0.000190 -0.000139
18 H -0.859072 -5.031074 -4.102171 -0.000091 -0.000116 0.000018
19 H -1.778621 -1.960622 3.075495 0.000150 0.000041 0.000096
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.24 |
----------------------------------------
| WALL | 0.01 | 15.38 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -535.49133253 -7.8D-06 0.00083 0.00014 0.01674 0.05673 1171.4
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 1.21173 0.00018
2 Stretch 2 3 1.47300 -0.00002
3 Stretch 2 12 1.10817 0.00002
4 Stretch 3 4 1.39766 0.00007
5 Stretch 3 11 1.39281 -0.00011
6 Stretch 4 5 1.37968 -0.00008
7 Stretch 4 13 1.08003 -0.00000
8 Stretch 5 6 1.39875 0.00002
9 Stretch 5 14 1.08414 -0.00001
10 Stretch 6 7 1.36793 0.00001
11 Stretch 6 8 1.40578 -0.00013
12 Stretch 7 15 0.96201 -0.00015
13 Stretch 8 9 1.36317 -0.00001
14 Stretch 8 11 1.39193 0.00005
15 Stretch 9 10 1.43207 0.00001
16 Stretch 10 16 1.08648 -0.00001
17 Stretch 10 17 1.08604 0.00002
18 Stretch 10 18 1.09061 0.00001
19 Stretch 11 19 1.08231 -0.00003
20 Bend 1 2 3 124.98980 -0.00001
21 Bend 1 2 12 120.37611 -0.00001
22 Bend 2 3 4 121.14048 -0.00001
23 Bend 2 3 11 119.44199 0.00001
24 Bend 3 2 12 114.63408 0.00002
25 Bend 3 4 5 119.18690 -0.00002
26 Bend 3 4 13 119.45182 -0.00002
27 Bend 3 11 8 122.11572 -0.00001
28 Bend 3 11 19 120.39583 -0.00002
29 Bend 4 3 11 119.41705 -0.00001
30 Bend 4 5 6 121.45759 -0.00001
31 Bend 4 5 14 120.19691 0.00002
32 Bend 5 4 13 121.35977 0.00004
33 Bend 5 6 7 120.84395 -0.00002
34 Bend 5 6 8 119.88094 0.00002
35 Bend 6 5 14 118.34013 -0.00001
36 Bend 6 7 15 109.20551 -0.00002
37 Bend 6 8 9 126.48043 0.00001
38 Bend 6 8 11 117.91622 0.00001
39 Bend 7 6 8 119.26347 0.00000
40 Bend 8 9 10 121.47596 -0.00001
41 Bend 8 11 19 117.48821 0.00002
42 Bend 9 8 11 115.56279 -0.00002
43 Bend 9 10 16 104.94656 0.00000
44 Bend 9 10 17 111.83030 -0.00000
45 Bend 9 10 18 110.95836 0.00002
46 Bend 16 10 17 109.97965 0.00001
47 Bend 16 10 18 109.43805 0.00001
48 Bend 17 10 18 109.58490 -0.00003
49 Torsion 1 2 3 4 0.19442 0.00001
50 Torsion 1 2 3 11 -179.55270 -0.00002
51 Torsion 2 3 4 5 179.34574 -0.00004
52 Torsion 2 3 4 13 -0.21417 -0.00002
53 Torsion 2 3 11 8 179.99265 -0.00001
54 Torsion 2 3 11 19 0.17453 0.00000
55 Torsion 3 4 5 6 0.17703 0.00006
56 Torsion 3 4 5 14 -178.96644 0.00000
57 Torsion 3 11 8 6 1.13456 0.00004
58 Torsion 3 11 8 9 178.96938 0.00013
59 Torsion 4 3 2 12 -179.77683 0.00001
60 Torsion 4 3 11 8 0.24113 -0.00004
61 Torsion 4 3 11 19 -179.57699 -0.00003
62 Torsion 4 5 6 7 -177.52173 -0.00008
63 Torsion 4 5 6 8 1.22785 -0.00006
64 Torsion 5 4 3 11 -0.90707 -0.00001
65 Torsion 5 6 7 15 -2.11997 -0.00005
66 Torsion 5 6 8 9 -179.41552 -0.00009
67 Torsion 5 6 8 11 -1.84488 0.00001
68 Torsion 6 5 4 13 179.72825 0.00004
69 Torsion 6 8 9 10 -28.61685 0.00083
70 Torsion 6 8 11 19 -179.04229 0.00003
71 Torsion 7 6 5 14 1.63715 -0.00003
72 Torsion 7 6 8 9 -0.64613 -0.00006
73 Torsion 7 6 8 11 176.92450 0.00004
74 Torsion 8 6 5 14 -179.61326 -0.00001
75 Torsion 8 6 7 15 179.12283 -0.00008
76 Torsion 8 9 10 16 -167.87882 -0.00020
77 Torsion 8 9 10 17 72.91805 -0.00021
78 Torsion 8 9 10 18 -49.77353 -0.00018
79 Torsion 9 8 11 19 -1.20747 0.00012
80 Torsion 10 9 8 11 153.76272 0.00073
81 Torsion 11 3 2 12 0.47604 -0.00002
82 Torsion 11 3 4 13 179.53302 0.00001
83 Torsion 13 4 5 14 0.58479 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.7D-05 step= 1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.26951E-07
Largest S eigenvalue : 8.39860E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.27D-07 1.59D-06 3.53D-06 6.01D-06 8.40D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1026.5
Time prior to 1st pass: 1026.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4911338845 -1.12D+03 2.48D-04 1.16D-03 1031.5
d= 0,ls=0.0,diis 2 -535.4913380444 -2.04D-04 1.73D-05 1.29D-05 1036.4
d= 0,ls=0.0,diis 3 -535.4913383577 -3.13D-07 8.23D-06 2.36D-05 1041.4
Total DFT energy = -535.491338357686
One electron energy = -1881.027564652108
Coulomb energy = 836.429036675013
Exchange-Corr. energy = -72.237709254369
Nuclear repulsion energy = 581.344898873778
Numeric. integr. density = 79.999989054759
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019330D+01
MO Center= -2.7D-01, 1.3D+00, 7.0D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.430433 3 C s 88 -0.364147 4 C s
60 0.344700 3 C s 89 -0.291666 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097603D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466890 7 O s 184 0.319789 7 O s
238 0.182860 9 O s 176 -0.158442 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071040D+00
MO Center= 3.6D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469695 9 O s 242 0.325476 9 O s
180 -0.201102 7 O s 184 -0.163479 7 O s
213 0.158503 8 C s 234 -0.158612 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046885D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483262 1 O s 10 0.315339 1 O s
35 0.215074 2 C s 2 -0.164876 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780546D-01
MO Center= 8.3D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221774 3 C s 296 0.216825 11 C s
93 0.209545 4 C s 122 0.198394 5 C s
151 0.173721 6 C s 209 0.172782 8 C s
Vector 16 Occ=2.000000D+00 E=-7.805031D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.261044 8 C s 93 -0.237106 4 C s
122 -0.200523 5 C s 267 -0.193083 10 C s
296 0.175572 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783636D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270148 3 C s 151 -0.249419 6 C s
122 -0.212264 5 C s 296 0.177466 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112072D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332002 10 C s 93 -0.170334 4 C s
151 0.157080 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671356D-01
MO Center= 6.7D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218446 11 C s 35 0.201572 2 C s
151 0.174286 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445525D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229606 4 C s 35 -0.188854 2 C s
122 -0.188094 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805218D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223830 2 C s 209 0.171517 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745766D-01
MO Center= 6.8D-01, -4.8D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194186 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342904D-01
MO Center= -9.3D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121708 9 O py 38 0.120273 2 C pz
321 0.111053 12 H s 96 -0.109592 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088253D-01
MO Center= -1.5D-02, -5.1D-01, 5.7D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163154 9 O py
Vector 25 Occ=2.000000D+00 E=-4.912042D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191677 3 C s 130 -0.154974 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815155D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181307 9 O px 268 0.181119 10 C px
243 0.156782 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594355D-01
MO Center= -4.0D-02, 7.0D-01, 2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139005 6 C s 299 0.137208 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501801D-01
MO Center= -1.1D-01, 3.9D-01, 3.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.126762 7 O py 298 0.119883 11 C py
8 0.117168 1 O py 391 -0.116543 19 H s
Vector 29 Occ=2.000000D+00 E=-4.448789D-01
MO Center= 3.8D-02, -7.2D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.142421 10 C py
Vector 30 Occ=2.000000D+00 E=-4.343504D-01
MO Center= 4.7D-01, -3.6D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192398 7 O px 185 0.168272 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216289D-01
MO Center= -7.6D-02, 1.1D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190180 1 O py 72 -0.180213 3 C s
182 -0.164350 7 O py
Vector 32 Occ=2.000000D+00 E=-4.066034D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219174 1 O px 36 0.188126 2 C px
11 0.182005 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957121D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194215 7 O py 186 0.160040 7 O py
96 -0.150849 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.856992D-01
MO Center= 3.3D-03, 2.4D-01, 2.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183769 4 C py 66 -0.155175 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703205D-01
MO Center= 1.4D-01, -7.0D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.147510 7 O px 185 0.137007 7 O px
239 -0.132961 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437383D-01
MO Center= 1.2D-01, -6.5D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.190518 9 O pz 245 0.176514 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.268040D-01
MO Center= 2.0D-01, -1.0D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252483 9 O px 243 0.238490 9 O px
235 0.173886 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660781D-01
MO Center= 7.2D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189017 5 C px 297 -0.178848 11 C px
127 0.167320 5 C px 301 -0.156354 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620705D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325048 1 O pz 13 0.302774 1 O pz
5 0.225066 1 O pz 43 0.203997 2 C s
7 -0.180157 1 O px 11 -0.167883 1 O px
322 -0.164642 12 H s
Vector 40 Occ=2.000000D+00 E=-2.357410D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207408 9 O px 243 0.203686 9 O px
210 -0.161943 8 C px 214 -0.157346 8 C px
Vector 41 Occ=0.000000D+00 E=-6.737835D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274533 2 C px 156 0.208714 6 C px
11 -0.201637 1 O px 36 0.202470 2 C px
102 -0.188400 4 C px 7 -0.186246 1 O px
73 0.186286 3 C px 42 0.166896 2 C pz
152 0.156408 6 C px 158 0.152982 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.003164D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.524663 8 C py 305 -0.477402 11 C px
275 0.463807 10 C s 131 -0.423174 5 C px
220 0.420615 8 C pz 102 0.343914 4 C px
218 0.342901 8 C px 133 -0.312378 5 C pz
307 -0.313661 11 C pz 127 -0.280131 5 C px
Vector 43 Occ=0.000000D+00 E=-2.470042D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.719949 14 H s 275 -1.548124 10 C s
43 -1.109310 2 C s 353 1.088854 15 H s
133 1.076541 5 C pz 75 0.918182 3 C pz
131 -0.784502 5 C px 219 -0.693234 8 C py
383 0.570799 18 H s 132 -0.563642 5 C py
Vector 44 Occ=0.000000D+00 E=-3.134892D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.221839 10 C s 43 1.859039 2 C s
393 -1.617472 19 H s 383 -1.485146 18 H s
130 -1.382431 5 C s 363 -1.388119 16 H s
343 1.124626 14 H s 75 -1.082245 3 C pz
306 -1.052601 11 C py 307 1.048935 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.519214D-03
MO Center= -3.5D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.496414 3 C s 343 -2.389638 14 H s
43 2.348372 2 C s 133 -2.060314 5 C pz
393 -2.000067 19 H s 323 -1.959865 12 H s
75 -1.686916 3 C pz 130 -1.417335 5 C s
306 -1.377267 11 C py 131 1.354191 5 C px
Vector 46 Occ=0.000000D+00 E= 1.496987D-02
MO Center= -1.4D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.271146 5 C s 275 2.244756 10 C s
333 -2.213931 13 H s 393 2.082776 19 H s
43 -1.904199 2 C s 343 -1.680849 14 H s
72 -1.630555 3 C s 306 1.549869 11 C py
103 1.477422 4 C py 383 -1.238501 18 H s
Vector 47 Occ=0.000000D+00 E= 2.311390D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.517408 3 C s 130 -2.426149 5 C s
383 -2.387265 18 H s 363 2.159471 16 H s
275 -1.722177 10 C s 373 1.556555 17 H s
219 -1.223515 8 C py 75 -1.164004 3 C pz
102 0.962172 4 C px 104 -0.914708 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730457D-02
MO Center= -3.0D-01, -1.5D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.486383 3 C s 130 -5.239751 5 C s
323 2.886049 12 H s 43 -2.497316 2 C s
104 -2.442682 4 C pz 101 -2.186281 4 C s
162 1.814916 6 C pz 393 -1.811708 19 H s
74 1.418799 3 C py 159 1.419006 6 C s
Vector 49 Occ=0.000000D+00 E= 2.928054D-02
MO Center= 1.8D-01, -8.9D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.172113 5 C s 43 2.968353 2 C s
363 2.978944 16 H s 333 -2.729015 13 H s
103 2.707248 4 C py 275 2.581340 10 C s
159 -2.323202 6 C s 277 1.918804 10 C py
393 1.806912 19 H s 75 -1.783161 3 C pz
Vector 50 Occ=0.000000D+00 E= 3.757586D-02
MO Center= -6.4D-02, -6.6D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.165332 2 C s 383 2.377108 18 H s
159 -2.356456 6 C s 75 -2.004013 3 C pz
373 -1.976030 17 H s 333 -1.740653 13 H s
72 -1.566634 3 C s 101 1.465026 4 C s
132 -1.227488 5 C py 103 1.211848 4 C py
Vector 51 Occ=0.000000D+00 E= 4.842707D-02
MO Center= -7.6D-02, -2.2D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.065676 3 C s 343 -3.590615 14 H s
393 -3.440779 19 H s 130 -3.266609 5 C s
363 3.174885 16 H s 373 -2.768471 17 H s
333 2.718926 13 H s 133 -2.458613 5 C pz
307 2.111569 11 C pz 103 -2.031122 4 C py
Vector 52 Occ=0.000000D+00 E= 5.667837D-02
MO Center= 1.0D-01, 5.0D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.107615 14 H s 333 -4.250910 13 H s
132 -3.722007 5 C py 219 -3.005512 8 C py
101 2.745160 4 C s 103 2.726853 4 C py
393 -2.740291 19 H s 323 2.670057 12 H s
74 -2.209136 3 C py 353 -2.173472 15 H s
Vector 53 Occ=0.000000D+00 E= 6.023271D-02
MO Center= -1.4D-02, 3.7D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.812881 3 C s 130 -4.501383 5 C s
343 3.181183 14 H s 393 -2.940212 19 H s
333 -2.380603 13 H s 104 -2.362621 4 C pz
323 2.208089 12 H s 73 2.165200 3 C px
373 2.034138 17 H s 103 2.003276 4 C py
Vector 54 Occ=0.000000D+00 E= 6.687532D-02
MO Center= 5.4D-01, -7.3D-02, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.281711 3 C s 43 -8.126445 2 C s
130 -6.187660 5 C s 101 -5.821516 4 C s
159 5.703510 6 C s 74 3.634734 3 C py
161 2.393578 6 C py 275 2.246238 10 C s
73 -1.946158 3 C px 46 1.833452 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.096957D-02
MO Center= -8.2D-01, 4.2D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.613003 3 C s 130 -8.483808 5 C s
101 -3.540289 4 C s 43 -3.305584 2 C s
104 -2.860934 4 C pz 75 -2.706433 3 C pz
159 2.437772 6 C s 307 2.370996 11 C pz
393 -2.333223 19 H s 74 2.239446 3 C py
Vector 56 Occ=0.000000D+00 E= 8.433173D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.190015 2 C s 75 -11.019781 3 C pz
159 -9.514270 6 C s 133 -8.577965 5 C pz
73 6.955793 3 C px 101 6.204645 4 C s
343 -5.647376 14 H s 131 5.517526 5 C px
130 -5.014029 5 C s 161 -4.433881 6 C py
Vector 57 Occ=0.000000D+00 E= 8.666174D-02
MO Center= -5.9D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.804683 2 C s 159 -8.891308 6 C s
101 6.526630 4 C s 75 -5.532468 3 C pz
72 -4.781015 3 C s 74 -3.991054 3 C py
333 -3.941253 13 H s 132 -3.884193 5 C py
133 -3.474754 5 C pz 103 3.018932 4 C py
Vector 58 Occ=0.000000D+00 E= 9.600709D-02
MO Center= -2.7D-01, -9.2D-01, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.682822 2 C s 219 6.420208 8 C py
306 -4.167253 11 C py 275 3.864905 10 C s
75 -3.704684 3 C pz 373 3.621559 17 H s
133 -3.399846 5 C pz 383 -3.261390 18 H s
393 -3.142371 19 H s 130 -2.972367 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011228D-01
MO Center= 3.7D-01, -3.6D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.777120 2 C s 219 5.366322 8 C py
159 -3.370062 6 C s 306 -3.129849 11 C py
275 3.105212 10 C s 131 2.959743 5 C px
343 -2.927158 14 H s 160 -2.831907 6 C px
133 -2.698171 5 C pz 75 -2.475300 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054525D-01
MO Center= -1.3D-01, -6.1D-01, -4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.007097 2 C s 75 -9.408295 3 C pz
159 -9.060466 6 C s 133 -7.401253 5 C pz
275 -7.318435 10 C s 393 -6.526308 19 H s
130 -6.165918 5 C s 73 5.690393 3 C px
162 5.144559 6 C pz 101 5.061896 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122839D-01
MO Center= 5.9D-01, 1.0D+00, -7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.110824 2 C s 72 -13.531060 3 C s
159 -12.573012 6 C s 132 -6.259913 5 C py
343 5.764378 14 H s 101 5.519348 4 C s
46 -4.674288 2 C pz 75 -4.682050 3 C pz
74 -4.243541 3 C py 161 -4.061815 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142515D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.869078 3 C s 275 8.859152 10 C s
307 6.253026 11 C pz 393 -6.182420 19 H s
130 -5.348357 5 C s 306 -4.742084 11 C py
305 -4.401447 11 C px 323 -3.779650 12 H s
75 -3.346371 3 C pz 74 3.020008 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188999D-01
MO Center= 3.9D-01, 6.0D-01, -8.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.909754 3 C s 130 -10.215732 5 C s
159 7.437443 6 C s 275 6.932992 10 C s
43 -6.217082 2 C s 101 -5.755904 4 C s
74 5.604755 3 C py 104 -3.820179 4 C pz
103 3.502228 4 C py 343 -3.359913 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259533D-01
MO Center= -1.7D-02, -1.7D+00, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.441625 3 C s 43 -14.827059 2 C s
130 -14.722356 5 C s 275 -12.191414 10 C s
159 12.102712 6 C s 219 -8.742749 8 C py
101 -7.385066 4 C s 162 5.951288 6 C pz
74 5.627269 3 C py 307 4.936284 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280273D-01
MO Center= -2.8D-01, -9.0D-01, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.778569 2 C s 159 -9.281114 6 C s
72 -6.046808 3 C s 275 -5.712315 10 C s
101 5.098366 4 C s 75 -4.844593 3 C pz
73 4.269125 3 C px 219 4.260792 8 C py
306 -4.226372 11 C py 161 -3.749976 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314658D-01
MO Center= -2.1D-01, 3.4D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.766216 3 C s 130 -6.421442 5 C s
43 4.414514 2 C s 323 -3.933026 12 H s
104 -3.761911 4 C pz 363 3.399182 16 H s
219 3.304127 8 C py 74 3.275756 3 C py
277 2.851739 10 C py 131 2.653846 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395705D-01
MO Center= -3.7D-02, -8.9D-01, 4.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.306997 16 H s 277 4.021053 10 C py
373 -3.435667 17 H s 275 2.911237 10 C s
305 -2.412384 11 C px 306 2.339931 11 C py
43 -2.185846 2 C s 74 -2.105602 3 C py
162 2.042635 6 C pz 383 -1.993754 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405983D-01
MO Center= -5.4D-01, -4.9D-01, 4.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.592943 3 C s 43 -13.205905 2 C s
159 11.738246 6 C s 101 -7.380507 4 C s
74 6.667789 3 C py 130 -6.229498 5 C s
75 5.616606 3 C pz 46 5.283299 2 C pz
161 4.262128 6 C py 220 4.236825 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.455492D-01
MO Center= -5.1D-01, 3.2D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.215200 2 C s 159 -10.540907 6 C s
132 -8.398696 5 C py 73 7.816315 3 C px
104 -7.637595 4 C pz 75 -7.405646 3 C pz
130 -7.281713 5 C s 46 -6.856326 2 C pz
101 6.165377 4 C s 323 6.137224 12 H s
Vector 70 Occ=0.000000D+00 E= 1.492472D-01
MO Center= -2.9D-01, 2.6D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.735394 3 C s 130 -6.423216 5 C s
104 -5.388039 4 C pz 103 -4.983074 4 C py
323 4.937236 12 H s 275 -4.858671 10 C s
101 -4.803692 4 C s 159 4.736982 6 C s
43 -4.034112 2 C s 102 3.996263 4 C px
Vector 71 Occ=0.000000D+00 E= 1.505828D-01
MO Center= 5.0D-01, 1.2D+00, -8.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.021584 2 C s 159 -9.290602 6 C s
103 8.764055 4 C py 333 -8.546787 13 H s
132 -8.474730 5 C py 75 -7.787304 3 C pz
101 7.406392 4 C s 130 -6.711537 5 C s
102 5.965639 4 C px 343 5.676742 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602605D-01
MO Center= 5.8D-02, 5.6D-01, -1.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.508631 14 H s 132 -7.069122 5 C py
162 -5.940920 6 C pz 133 5.903791 5 C pz
72 -5.481702 3 C s 220 4.715008 8 C pz
103 4.525030 4 C py 333 -3.777685 13 H s
353 -3.100352 15 H s 393 -2.787006 19 H s
Vector 73 Occ=0.000000D+00 E= 1.640350D-01
MO Center= 4.9D-01, -1.8D-04, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.785047 3 C s 43 -17.875654 2 C s
159 15.059939 6 C s 101 -11.997334 4 C s
130 -11.496652 5 C s 75 9.693451 3 C pz
74 6.840149 3 C py 219 4.319619 8 C py
161 4.172067 6 C py 133 4.022251 5 C pz
Vector 74 Occ=0.000000D+00 E= 1.641600D-01
MO Center= -5.0D-01, -1.3D+00, 5.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.603196 3 C s 130 -22.434651 5 C s
104 -10.519825 4 C pz 393 -9.757522 19 H s
74 8.338299 3 C py 101 -8.214823 4 C s
102 7.378827 4 C px 307 6.164348 11 C pz
323 6.123367 12 H s 306 -5.553593 11 C py
Vector 75 Occ=0.000000D+00 E= 1.708342D-01
MO Center= 3.5D-01, -5.8D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.607619 3 C s 130 -5.592036 5 C s
103 5.181016 4 C py 43 -4.468659 2 C s
333 -4.307082 13 H s 306 3.721197 11 C py
307 3.491190 11 C pz 343 3.465918 14 H s
132 -3.252906 5 C py 45 2.925919 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810800D-01
MO Center= -4.7D-01, 5.0D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.514384 2 C s 130 -10.942974 5 C s
72 7.675749 3 C s 75 -7.544240 3 C pz
133 -6.573756 5 C pz 102 6.501512 4 C px
104 -6.118214 4 C pz 159 -5.910283 6 C s
333 5.630519 13 H s 103 -4.651334 4 C py
Vector 77 Occ=0.000000D+00 E= 1.825069D-01
MO Center= 5.5D-01, -1.0D+00, -9.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.975862 5 C s 43 -17.354919 2 C s
104 14.565777 4 C pz 72 -13.473394 3 C s
75 11.495351 3 C pz 159 9.378550 6 C s
132 8.315516 5 C py 73 -7.624317 3 C px
102 -7.153938 4 C px 218 -6.503287 8 C px
Vector 78 Occ=0.000000D+00 E= 1.927054D-01
MO Center= 1.7D-01, 1.5D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.822748 2 C s 72 -17.199893 3 C s
159 -15.087204 6 C s 101 9.072336 4 C s
46 -6.061597 2 C pz 73 5.497792 3 C px
131 5.076470 5 C px 74 -4.526302 3 C py
104 -4.537066 4 C pz 130 4.314196 5 C s
Vector 79 Occ=0.000000D+00 E= 1.978128D-01
MO Center= -8.1D-02, -2.9D-03, 8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.357510 2 C s 75 -10.586448 3 C pz
159 -10.499121 6 C s 73 10.090374 3 C px
130 -10.005453 5 C s 161 -7.978537 6 C py
131 7.385873 5 C px 306 -6.529913 11 C py
133 -6.405942 5 C pz 104 -5.515480 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023704D-01
MO Center= 2.5D-01, 9.0D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.407548 3 C s 130 -37.347386 5 C s
104 -16.831314 4 C pz 101 -13.992889 4 C s
74 11.237069 3 C py 159 9.948226 6 C s
102 9.738372 4 C px 43 -8.286476 2 C s
161 6.597441 6 C py 75 -5.528028 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072297D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.520930 3 C s 130 -31.569145 5 C s
133 -14.366560 5 C pz 219 13.629501 8 C py
74 12.753156 3 C py 75 -12.534381 3 C pz
162 10.548634 6 C pz 104 -10.425952 4 C pz
101 -10.022248 4 C s 275 9.385868 10 C s
Vector 82 Occ=0.000000D+00 E= 2.239814D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.410742 2 C s 159 -16.403954 6 C s
72 -11.460456 3 C s 132 -10.159497 5 C py
104 -8.679502 4 C pz 219 -8.706969 8 C py
46 -7.601170 2 C pz 162 6.124134 6 C pz
101 6.075431 4 C s 102 5.898148 4 C px
Vector 83 Occ=0.000000D+00 E= 2.351116D-01
MO Center= 4.0D-01, -4.0D-01, 7.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.128807 3 C s 219 -12.212950 8 C py
275 -11.332651 10 C s 130 -9.552599 5 C s
73 6.707918 3 C px 220 -5.607261 8 C pz
104 -5.224870 4 C pz 75 -4.724719 3 C pz
213 4.486730 8 C s 217 4.281135 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411376D-01
MO Center= 4.6D-02, 1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.152497 5 C s 72 47.187641 3 C s
104 -26.338476 4 C pz 75 -24.202284 3 C pz
43 19.210392 2 C s 102 18.540074 4 C px
133 -15.834434 5 C pz 132 -14.237711 5 C py
73 12.705042 3 C px 103 11.434117 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460808D-01
MO Center= 6.5D-02, -1.2D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.839845 3 C s 130 -15.209228 5 C s
101 -14.471588 4 C s 159 12.949220 6 C s
43 -11.824208 2 C s 275 11.576153 10 C s
74 9.910275 3 C py 219 8.566033 8 C py
104 -7.666679 4 C pz 75 7.113802 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.519801D-01
MO Center= 4.7D-01, -4.2D-02, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.892680 5 C s 72 -21.652238 3 C s
104 12.175966 4 C pz 75 11.766479 3 C pz
73 -10.957466 3 C px 132 10.947089 5 C py
219 10.517257 8 C py 43 -9.928209 2 C s
306 -7.115018 11 C py 133 6.934424 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.574963D-01
MO Center= 2.3D-01, 2.3D-01, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.597920 3 C s 130 -17.819621 5 C s
104 -11.447982 4 C pz 219 10.843352 8 C py
306 -8.520174 11 C py 101 -7.301190 4 C s
74 7.196197 3 C py 393 -5.840202 19 H s
73 4.606923 3 C px 102 4.623785 4 C px
Vector 88 Occ=0.000000D+00 E= 2.618254D-01
MO Center= 1.5D-01, 6.8D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.146131 2 C s 72 -44.327696 3 C s
159 -39.643359 6 C s 101 25.391468 4 C s
75 -19.556028 3 C pz 74 -16.211814 3 C py
161 -14.798628 6 C py 73 11.881677 3 C px
130 11.599062 5 C s 162 -10.835036 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670652D-01
MO Center= -3.6D-01, 1.9D-01, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.328740 2 C s 159 -40.535631 6 C s
72 -27.885626 3 C s 75 -26.008456 3 C pz
101 23.551389 4 C s 132 -18.762429 5 C py
73 15.339527 3 C px 275 10.181305 10 C s
74 -9.992657 3 C py 104 -9.885947 4 C pz
Vector 90 Occ=0.000000D+00 E= 2.729181D-01
MO Center= -3.0D-01, 5.5D-01, 7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.759001 3 C s 130 -15.725670 5 C s
133 -7.842641 5 C pz 275 7.368003 10 C s
307 7.292099 11 C pz 43 -6.923167 2 C s
162 6.786575 6 C pz 75 -6.336436 3 C pz
101 -6.123905 4 C s 104 -5.275767 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.770918D-01
MO Center= 7.6D-01, 7.0D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.555401 2 C s 159 -29.512847 6 C s
75 -23.039186 3 C pz 133 -16.376241 5 C pz
73 14.095535 3 C px 130 -13.662358 5 C s
101 13.570854 4 C s 104 -11.808936 4 C pz
131 10.191753 5 C px 161 -8.813181 6 C py
Vector 92 Occ=0.000000D+00 E= 2.873731D-01
MO Center= -4.0D-02, -2.5D-01, -8.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.344226 3 C s 130 -24.555997 5 C s
275 -17.600886 10 C s 104 -13.831201 4 C pz
219 -10.012838 8 C py 102 8.713089 4 C px
132 -7.928783 5 C py 75 -6.887996 3 C pz
133 -6.280526 5 C pz 307 6.187436 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901777D-01
MO Center= -1.4D-01, 3.0D-01, 7.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.530676 2 C s 130 -19.981812 5 C s
75 -15.189327 3 C pz 72 14.571968 3 C s
275 -13.707792 10 C s 132 -12.366813 5 C py
104 -12.198259 4 C pz 159 -10.206631 6 C s
73 9.329910 3 C px 102 7.713866 4 C px
Vector 94 Occ=0.000000D+00 E= 2.934795D-01
MO Center= -2.0D-02, 7.5D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.335630 3 C s 307 10.382637 11 C pz
75 -10.267912 3 C pz 219 -10.172518 8 C py
220 -10.067088 8 C pz 130 -8.639807 5 C s
133 -7.556708 5 C pz 73 5.917726 3 C px
162 5.917207 6 C pz 104 -5.609763 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.044132D-01
MO Center= -3.5D-02, 6.3D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.508775 5 C s 43 -28.566476 2 C s
72 -26.501491 3 C s 104 25.769480 4 C pz
75 22.784852 3 C pz 132 21.483631 5 C py
159 16.818658 6 C s 102 -16.413043 4 C px
73 -13.668923 3 C px 46 9.606897 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136105D-01
MO Center= -2.9D-01, -1.3D+00, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.771995 3 C s 130 -12.566263 5 C s
43 -11.830617 2 C s 159 10.001304 6 C s
101 -8.517101 4 C s 74 7.392275 3 C py
275 5.596066 10 C s 161 4.969798 6 C py
160 -3.843269 6 C px 104 -3.746216 4 C pz
Vector 97 Occ=0.000000D+00 E= 3.233277D-01
MO Center= -6.2D-02, -4.4D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.638558 3 C s 130 -32.005172 5 C s
43 -22.223234 2 C s 159 20.305725 6 C s
101 -17.546970 4 C s 104 -14.555902 4 C pz
74 13.265349 3 C py 161 9.977856 6 C py
102 9.279502 4 C px 219 -6.606512 8 C py
Vector 98 Occ=0.000000D+00 E= 3.288095D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.319824 3 C s 130 -32.647600 5 C s
43 16.943985 2 C s 104 -15.940530 4 C pz
133 -13.364646 5 C pz 75 -13.219068 3 C pz
74 12.870002 3 C py 102 9.986415 4 C px
73 8.210825 3 C px 188 8.000843 7 O s
Vector 99 Occ=0.000000D+00 E= 3.389632D-01
MO Center= 3.9D-01, 7.5D-03, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.280166 5 C s 72 7.564817 3 C s
246 6.043988 9 O s 161 5.649445 6 C py
132 -5.488090 5 C py 343 5.333101 14 H s
101 -5.226476 4 C s 104 -5.134878 4 C pz
126 -5.127669 5 C s 219 -5.001928 8 C py
Vector 100 Occ=0.000000D+00 E= 3.485691D-01
MO Center= 4.4D-01, -4.0D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.186036 2 C s 159 -16.902576 6 C s
72 -16.254355 3 C s 74 -13.422204 3 C py
219 -11.805967 8 C py 132 -10.706850 5 C py
101 10.401489 4 C s 306 9.720286 11 C py
75 -6.336084 3 C pz 103 5.743026 4 C py
Vector 101 Occ=0.000000D+00 E= 3.578910D-01
MO Center= 5.6D-01, -1.7D-01, 1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.216561 3 C s 43 20.640307 2 C s
159 -17.831252 6 C s 103 -11.737503 4 C py
75 -11.312608 3 C pz 101 10.768530 4 C s
161 -10.177632 6 C py 246 -8.551460 9 O s
130 8.502438 5 C s 393 -7.430334 19 H s
Vector 102 Occ=0.000000D+00 E= 3.596758D-01
MO Center= -4.5D-01, 6.2D-02, 8.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.007039 3 C s 130 -23.011549 5 C s
159 21.481219 6 C s 43 -18.734407 2 C s
74 18.385275 3 C py 101 -15.975294 4 C s
306 -10.514763 11 C py 104 -8.384243 4 C pz
275 7.691213 10 C s 393 -6.579985 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634197D-01
MO Center= 1.1D-01, 2.7D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.988516 2 C s 130 -11.496196 5 C s
104 -9.201459 4 C pz 159 -8.089575 6 C s
132 -7.809158 5 C py 75 -7.660544 3 C pz
102 6.013392 4 C px 103 5.058724 4 C py
72 4.751175 3 C s 73 4.461358 3 C px
Vector 104 Occ=0.000000D+00 E= 3.663211D-01
MO Center= -2.9D-02, 1.4D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.518360 2 C s 159 -20.782475 6 C s
75 -12.813495 3 C pz 162 -10.063341 6 C pz
104 -9.899469 4 C pz 72 -8.979101 3 C s
130 -8.684610 5 C s 101 8.421607 4 C s
73 7.999885 3 C px 161 -7.889687 6 C py
Vector 105 Occ=0.000000D+00 E= 3.814852D-01
MO Center= 7.7D-02, 1.3D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.143870 3 C s 130 -22.052081 5 C s
43 9.889160 2 C s 104 -8.971008 4 C pz
74 8.148398 3 C py 132 -7.998180 5 C py
75 -7.275724 3 C pz 188 7.210549 7 O s
14 -5.980123 1 O s 102 5.982620 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864386D-01
MO Center= -2.8D-01, 2.5D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.657777 3 C s 130 -10.647321 5 C s
104 -5.722012 4 C pz 68 4.898773 3 C s
103 4.188587 4 C py 75 -4.003482 3 C pz
102 3.625824 4 C px 300 -3.431804 11 C s
275 -3.277036 10 C s 132 -3.052646 5 C py
Vector 107 Occ=0.000000D+00 E= 3.932392D-01
MO Center= 3.4D-01, -4.3D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.138001 3 C s 159 23.105300 6 C s
43 -22.934344 2 C s 101 -16.124240 4 C s
130 -13.990227 5 C s 74 13.382680 3 C py
219 9.659971 8 C py 275 9.496590 10 C s
75 8.571695 3 C pz 306 -6.993688 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292171D-01
MO Center= -2.2D-01, -5.7D-01, -2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.941375 5 C s 72 -12.075487 3 C s
75 11.912187 3 C pz 43 -10.684308 2 C s
104 8.242398 4 C pz 159 8.132642 6 C s
73 -7.259222 3 C px 133 6.633291 5 C pz
300 6.222370 11 C s 102 -5.399324 4 C px
Vector 109 Occ=0.000000D+00 E= 4.385033D-01
MO Center= -3.6D-02, -8.3D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.748941 2 C s 159 -6.952538 6 C s
72 -6.366612 3 C s 306 -4.897009 11 C py
300 4.598599 11 C s 39 -4.565806 2 C s
75 -3.949409 3 C pz 219 3.910445 8 C py
188 3.469335 7 O s 352 -3.288153 15 H s
Vector 110 Occ=0.000000D+00 E= 4.480797D-01
MO Center= 3.2D-01, -1.5D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.530196 2 C s 159 -28.441363 6 C s
75 -21.123504 3 C pz 101 15.362891 4 C s
72 -13.804963 3 C s 73 12.494946 3 C px
74 -10.156049 3 C py 188 9.097021 7 O s
132 -8.787849 5 C py 133 -8.478779 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.607070D-01
MO Center= 4.1D-02, 1.2D+00, 3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.337434 5 C s 72 -12.393692 3 C s
75 7.502574 3 C pz 104 5.889070 4 C pz
132 4.690672 5 C py 213 4.579361 8 C s
73 -4.525940 3 C px 14 -4.489613 1 O s
219 -4.312641 8 C py 275 -4.277437 10 C s
Vector 112 Occ=0.000000D+00 E= 4.665829D-01
MO Center= 7.7D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.023348 2 C s 300 6.795807 11 C s
159 -5.784150 6 C s 155 -5.276224 6 C s
188 5.198321 7 O s 97 -4.488113 4 C s
162 4.442399 6 C pz 213 -4.036494 8 C s
130 -3.190698 5 C s 75 -2.982950 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802851D-01
MO Center= -4.9D-01, 9.2D-01, 6.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.284375 3 C s 43 -15.916264 2 C s
159 13.036835 6 C s 130 -10.050873 5 C s
39 -7.387222 2 C s 101 -7.147049 4 C s
14 5.280399 1 O s 126 5.096237 5 C s
188 -4.899064 7 O s 74 4.870975 3 C py
Vector 114 Occ=0.000000D+00 E= 4.844465D-01
MO Center= 1.1D-01, 6.4D-01, -1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -4.664628 8 C py 43 4.635361 2 C s
300 4.329363 11 C s 126 4.272709 5 C s
97 -3.929889 4 C s 75 -3.735288 3 C pz
271 -3.348148 10 C s 275 -3.143619 10 C s
130 -3.028931 5 C s 220 -2.975247 8 C pz
Vector 115 Occ=0.000000D+00 E= 5.044492D-01
MO Center= -2.2D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.633735 4 C s 75 12.446628 3 C pz
130 12.056939 5 C s 43 -9.687903 2 C s
126 -8.301433 5 C s 159 8.135160 6 C s
73 -7.864151 3 C px 132 7.304586 5 C py
300 6.889859 11 C s 72 -6.020765 3 C s
center of mass
--------------
x = 0.06014145 y = 0.06970722 z = 0.08772879
moments of inertia (a.u.)
------------------
2953.189152481441 380.849619844055 676.287003706801
380.849619844055 1630.420861141703 -894.512639388371
676.287003706801 -894.512639388371 2142.201332209417
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.634940 -2.594794 -2.594794 5.824527
1 0 1 0 -0.872219 -0.698008 -0.698008 0.523798
1 0 0 1 -1.521256 -1.892735 -1.892735 2.264214
2 2 0 0 -47.697033 -135.706010 -135.706010 223.714987
2 1 1 0 5.439899 98.070078 98.070078 -190.700256
2 1 0 1 -1.875373 181.073442 181.073442 -364.022257
2 0 2 0 -51.884950 -500.534574 -500.534574 949.184198
2 0 1 1 -6.309158 -239.734315 -239.734315 473.159471
2 0 0 2 -46.174738 -355.902350 -355.902350 665.629963
Line search:
step= 1.00 grad=-1.5D-05 hess= 9.1D-06 energy= -535.491338 mode=downhill
new step= 0.82 predicted energy= -535.491339
--------
Step 16
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33266727 2.73843737 2.51213859
2 C 6.0000 -1.22148076 1.55814181 2.26198357
3 C 6.0000 -0.52208969 1.00537900 1.08938405
4 C 6.0000 0.08703882 1.84201026 0.15010073
5 C 6.0000 0.74029579 1.28043129 -0.92765655
6 C 6.0000 0.80589894 -0.10608721 -1.10014769
7 O 8.0000 1.50050790 -0.65063132 -2.14514182
8 C 6.0000 0.17349827 -0.95730242 -0.17705200
9 O 8.0000 0.16432060 -2.32020514 -0.20534516
10 C 6.0000 0.25654790 -3.04349102 -1.43787853
11 C 6.0000 -0.47244688 -0.37499074 0.90971195
12 H 1.0000 -1.66229955 0.79813124 2.93732496
13 H 1.0000 0.04279259 2.91274563 0.28454889
14 H 1.0000 1.23141171 1.91370602 -1.65784165
15 H 1.0000 1.86748664 0.05678990 -2.68424748
16 H 1.0000 0.02259281 -4.07195757 -1.17717417
17 H 1.0000 1.25260877 -2.98693915 -1.86655835
18 H 1.0000 -0.47429490 -2.67708930 -2.15994707
19 H 1.0000 -0.94521818 -1.03763901 1.62303861
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3536635984
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.8126913523 0.5160856624 2.2733966804
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.26993E-07
Largest S eigenvalue : 8.39725E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.27D-07 1.59D-06 3.54D-06 6.00D-06 8.40D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1041.7
Time prior to 1st pass: 1041.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913337110 -1.12D+03 4.41D-05 3.75D-05 1046.6
d= 0,ls=0.0,diis 2 -535.4913396223 -5.91D-06 9.39D-06 5.61D-06 1051.6
d= 0,ls=0.0,diis 3 -535.4913383462 1.28D-06 5.95D-06 1.99D-05 1056.6
d= 0,ls=0.0,diis 4 -535.4913401794 -1.83D-06 4.27D-07 1.99D-08 1061.6
d= 0,ls=0.0,diis 5 -535.4913401787 6.95D-10 2.48D-07 2.53D-08 1066.5
Total DFT energy = -535.491340178722
One electron energy = -1881.041667177108
Coulomb energy = 836.434865644303
Exchange-Corr. energy = -72.238202244354
Nuclear repulsion energy = 581.353663598438
Numeric. integr. density = 79.999988673920
Total iterative time = 24.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019329D+01
MO Center= -2.6D-01, 1.4D+00, 6.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.423290 3 C s 88 -0.372482 4 C s
60 0.338980 3 C s 89 -0.298341 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097608D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466782 7 O s 184 0.319727 7 O s
238 0.183081 9 O s 176 -0.158407 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071060D+00
MO Center= 3.6D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469597 9 O s 242 0.325435 9 O s
180 -0.201340 7 O s 184 -0.163639 7 O s
213 0.158530 8 C s 234 -0.158581 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046801D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483217 1 O s 10 0.315319 1 O s
35 0.215115 2 C s 2 -0.164865 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780584D-01
MO Center= 8.3D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221758 3 C s 296 0.216842 11 C s
93 0.209499 4 C s 122 0.198372 5 C s
151 0.173735 6 C s 209 0.172824 8 C s
Vector 16 Occ=2.000000D+00 E=-7.805111D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.260970 8 C s 93 -0.237083 4 C s
122 -0.200634 5 C s 267 -0.193144 10 C s
296 0.175599 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783665D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270163 3 C s 151 -0.249437 6 C s
122 -0.212160 5 C s 296 0.177434 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112336D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332083 10 C s 93 -0.170341 4 C s
151 0.157022 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671378D-01
MO Center= 6.7D-02, -7.7D-02, 1.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218436 11 C s 35 0.201568 2 C s
151 0.174274 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445529D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229633 4 C s 35 -0.188823 2 C s
122 -0.188079 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805296D-01
MO Center= -1.6D-01, -2.8D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223794 2 C s 209 0.171448 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745772D-01
MO Center= 6.8D-01, -4.9D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194451 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342910D-01
MO Center= -9.3D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121720 9 O py 38 0.120325 2 C pz
321 0.111075 12 H s 96 -0.109592 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088287D-01
MO Center= -1.5D-02, -5.1D-01, 5.7D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163107 9 O py
Vector 25 Occ=2.000000D+00 E=-4.912020D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191547 3 C s 130 -0.154900 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815502D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181333 9 O px 268 0.181208 10 C px
243 0.156794 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594240D-01
MO Center= -3.8D-02, 6.9D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139064 6 C s 299 0.137432 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501493D-01
MO Center= -1.1D-01, 4.0D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127401 7 O py 298 0.119803 11 C py
8 0.117503 1 O py 391 -0.116147 19 H s
Vector 29 Occ=2.000000D+00 E=-4.448912D-01
MO Center= 3.7D-02, -7.3D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.142561 10 C py
Vector 30 Occ=2.000000D+00 E=-4.343051D-01
MO Center= 4.8D-01, -3.7D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192794 7 O px 185 0.168605 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216248D-01
MO Center= -8.0D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190821 1 O py 72 -0.180875 3 C s
182 -0.164424 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065672D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219116 1 O px 36 0.188260 2 C px
11 0.181969 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957105D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194160 7 O py 186 0.159977 7 O py
96 -0.150888 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.856779D-01
MO Center= 3.3D-03, 2.4D-01, 2.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183843 4 C py 66 -0.155253 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703773D-01
MO Center= 1.4D-01, -7.0D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.147451 7 O px 185 0.136961 7 O px
239 -0.132924 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437102D-01
MO Center= 1.2D-01, -6.6D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.190589 9 O pz 245 0.176624 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.268600D-01
MO Center= 2.0D-01, -1.0D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252480 9 O px 243 0.238458 9 O px
235 0.173880 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660716D-01
MO Center= 7.3D-02, 4.8D-01, 8.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189010 5 C px 297 -0.178966 11 C px
127 0.167317 5 C px 301 -0.156458 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620068D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325161 1 O pz 13 0.302890 1 O pz
5 0.225144 1 O pz 43 0.204039 2 C s
7 -0.180269 1 O px 11 -0.167998 1 O px
322 -0.164719 12 H s
Vector 40 Occ=2.000000D+00 E=-2.357214D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207414 9 O px 243 0.203692 9 O px
210 -0.161927 8 C px 214 -0.157389 8 C px
Vector 41 Occ=0.000000D+00 E=-6.736229D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274553 2 C px 156 0.208650 6 C px
11 -0.201700 1 O px 36 0.202507 2 C px
102 -0.188982 4 C px 7 -0.186302 1 O px
73 0.185477 3 C px 42 0.166778 2 C pz
152 0.156417 6 C px 158 0.153084 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.002622D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.523120 8 C py 305 -0.477074 11 C px
275 0.461286 10 C s 131 -0.427493 5 C px
220 0.422484 8 C pz 102 0.341134 4 C px
218 0.342042 8 C px 307 -0.314632 11 C pz
133 -0.306109 5 C pz 127 -0.280322 5 C px
Vector 43 Occ=0.000000D+00 E=-2.470498D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.719244 14 H s 275 -1.555825 10 C s
43 -1.112182 2 C s 353 1.088859 15 H s
133 1.077316 5 C pz 75 0.918845 3 C pz
131 -0.782936 5 C px 219 -0.696893 8 C py
383 0.573603 18 H s 132 -0.564005 5 C py
Vector 44 Occ=0.000000D+00 E=-3.137048D-03
MO Center= -1.7D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.225486 10 C s 43 1.862090 2 C s
393 -1.617034 19 H s 383 -1.484808 18 H s
363 -1.388541 16 H s 130 -1.379970 5 C s
343 1.128476 14 H s 75 -1.081788 3 C pz
306 -1.053208 11 C py 307 1.048411 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.519071D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.495256 3 C s 343 -2.388695 14 H s
43 2.350806 2 C s 133 -2.058452 5 C pz
393 -2.003045 19 H s 323 -1.961013 12 H s
75 -1.687482 3 C pz 130 -1.416207 5 C s
306 -1.380586 11 C py 131 1.353149 5 C px
Vector 46 Occ=0.000000D+00 E= 1.497828D-02
MO Center= 1.4D-03, 3.2D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.273652 5 C s 275 2.245526 10 C s
333 -2.215055 13 H s 393 2.081027 19 H s
43 -1.899427 2 C s 343 -1.680098 14 H s
72 -1.634634 3 C s 306 1.548398 11 C py
103 1.477176 4 C py 383 -1.238829 18 H s
Vector 47 Occ=0.000000D+00 E= 2.310757D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.491221 3 C s 130 -2.404100 5 C s
383 -2.389856 18 H s 363 2.152246 16 H s
275 -1.712450 10 C s 373 1.559949 17 H s
219 -1.215654 8 C py 75 -1.154373 3 C pz
102 0.954167 4 C px 104 -0.904810 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.728864D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.499148 3 C s 130 -5.247922 5 C s
323 2.879725 12 H s 43 -2.495958 2 C s
104 -2.442019 4 C pz 101 -2.189115 4 C s
162 1.823066 6 C pz 393 -1.798933 19 H s
74 1.418205 3 C py 159 1.413740 6 C s
Vector 49 Occ=0.000000D+00 E= 2.924572D-02
MO Center= 1.7D-01, -9.1D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.149384 5 C s 363 2.991290 16 H s
43 2.961559 2 C s 333 -2.723870 13 H s
103 2.702426 4 C py 275 2.594013 10 C s
159 -2.314992 6 C s 277 1.929288 10 C py
393 1.814062 19 H s 373 -1.787140 17 H s
Vector 50 Occ=0.000000D+00 E= 3.758350D-02
MO Center= -5.8D-02, -6.6D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.140414 2 C s 383 2.371477 18 H s
159 -2.339391 6 C s 75 -2.003081 3 C pz
373 -1.989675 17 H s 333 -1.726537 13 H s
72 -1.537429 3 C s 101 1.449513 4 C s
132 -1.219559 5 C py 103 1.202741 4 C py
Vector 51 Occ=0.000000D+00 E= 4.839288D-02
MO Center= -8.1D-02, -2.1D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.089308 3 C s 343 -3.606531 14 H s
393 -3.437802 19 H s 130 -3.253677 5 C s
363 3.179743 16 H s 373 -2.757710 17 H s
333 2.738872 13 H s 133 -2.451732 5 C pz
307 2.108835 11 C pz 103 -2.044601 4 C py
Vector 52 Occ=0.000000D+00 E= 5.669935D-02
MO Center= 1.0D-01, 5.0D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.105988 14 H s 333 -4.252684 13 H s
132 -3.733652 5 C py 219 -3.006405 8 C py
101 2.754478 4 C s 393 -2.755589 19 H s
103 2.730314 4 C py 323 2.677670 12 H s
74 -2.213506 3 C py 353 -2.178982 15 H s
Vector 53 Occ=0.000000D+00 E= 6.020678D-02
MO Center= -1.7D-02, 3.7D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.816352 3 C s 130 -4.512551 5 C s
343 3.166806 14 H s 393 -2.943607 19 H s
104 -2.370903 4 C pz 333 -2.375068 13 H s
323 2.208477 12 H s 73 2.181223 3 C px
373 2.036396 17 H s 103 1.998626 4 C py
Vector 54 Occ=0.000000D+00 E= 6.685884D-02
MO Center= 5.4D-01, -8.1D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.354153 3 C s 43 -8.161820 2 C s
130 -6.214846 5 C s 101 -5.834996 4 C s
159 5.725015 6 C s 74 3.639133 3 C py
161 2.391081 6 C py 275 2.234946 10 C s
73 -1.938300 3 C px 46 1.838201 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.100982D-02
MO Center= -8.1D-01, 4.6D-02, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.564379 3 C s 130 -8.456488 5 C s
101 -3.516327 4 C s 43 -3.247233 2 C s
104 -2.859144 4 C pz 75 -2.718412 3 C pz
159 2.394936 6 C s 307 2.358917 11 C pz
393 -2.321902 19 H s 74 2.221040 3 C py
Vector 56 Occ=0.000000D+00 E= 8.432297D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.299456 2 C s 75 -11.065972 3 C pz
159 -9.583280 6 C s 133 -8.591852 5 C pz
73 6.981737 3 C px 101 6.243662 4 C s
343 -5.649785 14 H s 131 5.531865 5 C px
130 -5.023085 5 C s 161 -4.437463 6 C py
Vector 57 Occ=0.000000D+00 E= 8.666005D-02
MO Center= -6.7D-02, 9.9D-01, 5.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.746599 2 C s 159 -8.852065 6 C s
101 6.491831 4 C s 75 -5.498938 3 C pz
72 -4.770512 3 C s 74 -3.981306 3 C py
333 -3.943159 13 H s 132 -3.866955 5 C py
133 -3.442112 5 C pz 103 3.017540 4 C py
Vector 58 Occ=0.000000D+00 E= 9.596017D-02
MO Center= -2.7D-01, -9.2D-01, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.648439 2 C s 219 6.397280 8 C py
306 -4.161783 11 C py 275 3.845074 10 C s
75 -3.699184 3 C pz 373 3.614933 17 H s
133 -3.399914 5 C pz 383 -3.260758 18 H s
393 -3.148514 19 H s 130 -2.968095 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011280D-01
MO Center= 3.7D-01, -3.6D-01, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.807206 2 C s 219 5.393685 8 C py
159 -3.383904 6 C s 306 -3.153707 11 C py
275 3.122906 10 C s 131 2.951971 5 C px
343 -2.919909 14 H s 160 -2.823551 6 C px
133 -2.683731 5 C pz 75 -2.472213 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055056D-01
MO Center= -1.3D-01, -6.2D-01, -4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.052161 2 C s 75 -9.461060 3 C pz
159 -9.083902 6 C s 133 -7.423498 5 C pz
275 -7.385536 10 C s 393 -6.538735 19 H s
130 -6.250518 5 C s 73 5.723731 3 C px
162 5.158032 6 C pz 101 5.065506 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122845D-01
MO Center= 5.9D-01, 1.0D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.108678 2 C s 72 -13.456738 3 C s
159 -12.539999 6 C s 132 -6.246784 5 C py
343 5.756278 14 H s 101 5.503470 4 C s
75 -4.710783 3 C pz 46 -4.650921 2 C pz
74 -4.218532 3 C py 161 -4.061409 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142415D-01
MO Center= -9.6D-01, -1.6D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.940979 3 C s 275 8.890191 10 C s
307 6.236340 11 C pz 393 -6.153149 19 H s
130 -5.305584 5 C s 306 -4.725726 11 C py
305 -4.388373 11 C px 323 -3.795215 12 H s
75 -3.281194 3 C pz 74 3.048422 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188887D-01
MO Center= 3.9D-01, 6.0D-01, -9.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.862629 3 C s 130 -10.134582 5 C s
159 7.467515 6 C s 275 7.017378 10 C s
43 -6.287832 2 C s 101 -5.777718 4 C s
74 5.593024 3 C py 104 -3.780443 4 C pz
103 3.507721 4 C py 343 -3.364633 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259422D-01
MO Center= -2.2D-02, -1.7D+00, -5.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.555159 3 C s 43 -15.011588 2 C s
130 -14.688748 5 C s 159 12.224902 6 C s
275 -12.113372 10 C s 219 -8.765528 8 C py
101 -7.451429 4 C s 162 5.958186 6 C pz
74 5.635602 3 C py 307 4.898045 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280362D-01
MO Center= -2.8D-01, -9.1D-01, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.651469 2 C s 159 -9.167931 6 C s
72 -5.843816 3 C s 275 -5.712489 10 C s
101 5.011321 4 C s 75 -4.820989 3 C pz
73 4.247841 3 C px 219 4.237173 8 C py
306 -4.222701 11 C py 161 -3.697222 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314657D-01
MO Center= -2.2D-01, 3.4D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.928608 3 C s 130 -6.508950 5 C s
43 4.379976 2 C s 323 -3.937598 12 H s
104 -3.792901 4 C pz 363 3.386055 16 H s
74 3.302470 3 C py 219 3.247771 8 C py
277 2.815016 10 C py 131 2.671777 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395790D-01
MO Center= -3.9D-02, -9.2D-01, 3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.395943 16 H s 277 4.069060 10 C py
373 -3.427900 17 H s 275 2.862376 10 C s
305 -2.379433 11 C px 306 2.353759 11 C py
74 -2.241213 3 C py 162 2.093012 6 C pz
383 -2.057214 18 H s 43 -1.966361 2 C s
Vector 68 Occ=0.000000D+00 E= 1.405799D-01
MO Center= -5.4D-01, -4.8D-01, 5.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.508281 3 C s 43 -13.131756 2 C s
159 11.636442 6 C s 101 -7.351091 4 C s
74 6.588251 3 C py 130 -6.215110 5 C s
75 5.594528 3 C pz 46 5.237306 2 C pz
220 4.263733 8 C pz 161 4.241354 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455365D-01
MO Center= -5.1D-01, 3.1D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.274679 2 C s 159 -10.571136 6 C s
132 -8.377901 5 C py 73 7.820702 3 C px
104 -7.655753 4 C pz 75 -7.440321 3 C pz
130 -7.311890 5 C s 46 -6.888770 2 C pz
101 6.167752 4 C s 323 6.158330 12 H s
Vector 70 Occ=0.000000D+00 E= 1.492466D-01
MO Center= -2.9D-01, 2.7D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.748144 3 C s 130 -6.376185 5 C s
104 -5.343794 4 C pz 103 -5.022659 4 C py
323 4.922075 12 H s 101 -4.844286 4 C s
275 -4.844581 10 C s 159 4.786060 6 C s
43 -4.130400 2 C s 102 3.975761 4 C px
Vector 71 Occ=0.000000D+00 E= 1.506136D-01
MO Center= 5.0D-01, 1.3D+00, -8.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.990005 2 C s 159 -9.259776 6 C s
103 8.769709 4 C py 333 -8.538648 13 H s
132 -8.479806 5 C py 75 -7.776455 3 C pz
101 7.376404 4 C s 130 -6.739669 5 C s
102 5.968797 4 C px 343 5.701374 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602711D-01
MO Center= 5.1D-02, 5.5D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.514056 14 H s 132 -7.087439 5 C py
133 5.892867 5 C pz 162 -5.899411 6 C pz
72 -5.137275 3 C s 220 4.755198 8 C pz
103 4.521640 4 C py 333 -3.763582 13 H s
353 -3.088710 15 H s 393 -2.909664 19 H s
Vector 73 Occ=0.000000D+00 E= 1.639852D-01
MO Center= 4.4D-01, -2.6D-01, 8.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.972181 2 C s 72 -14.416835 3 C s
159 -13.248384 6 C s 75 -10.715485 3 C pz
101 9.610405 4 C s 130 5.704848 5 C s
133 -4.795853 5 C pz 74 -4.593078 3 C py
307 4.269643 11 C pz 219 -4.105219 8 C py
Vector 74 Occ=0.000000D+00 E= 1.641847D-01
MO Center= -4.4D-01, -1.0D+00, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.149904 3 C s 130 -24.557439 5 C s
104 -11.167142 4 C pz 101 -10.896170 4 C s
74 9.754166 3 C py 43 -9.466777 2 C s
393 -9.028741 19 H s 159 8.883621 6 C s
102 6.994827 4 C px 323 5.588454 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708153D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.778125 3 C s 130 -5.705278 5 C s
103 5.186437 4 C py 43 -4.501398 2 C s
333 -4.297913 13 H s 306 3.724785 11 C py
307 3.482485 11 C pz 343 3.454395 14 H s
132 -3.248430 5 C py 45 2.926222 2 C py
Vector 76 Occ=0.000000D+00 E= 1.811019D-01
MO Center= -4.6D-01, 5.2D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.336820 2 C s 130 -10.794495 5 C s
72 7.607484 3 C s 75 -7.437371 3 C pz
133 -6.547982 5 C pz 102 6.436840 4 C px
104 -5.979977 4 C pz 159 -5.799598 6 C s
333 5.674941 13 H s 103 -4.702698 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824122D-01
MO Center= 5.4D-01, -1.0D+00, -9.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.054818 5 C s 43 -17.503674 2 C s
104 14.584560 4 C pz 72 -13.522844 3 C s
75 11.608181 3 C pz 159 9.449495 6 C s
132 8.290497 5 C py 73 -7.616529 3 C px
102 -7.225185 4 C px 218 -6.499182 8 C px
Vector 78 Occ=0.000000D+00 E= 1.927517D-01
MO Center= 1.6D-01, 1.6D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.889265 2 C s 72 -17.402770 3 C s
159 -15.144414 6 C s 101 9.131589 4 C s
46 -6.099480 2 C pz 73 5.466798 3 C px
131 5.050364 5 C px 74 -4.610583 3 C py
104 -4.514336 4 C pz 130 4.412743 5 C s
Vector 79 Occ=0.000000D+00 E= 1.978025D-01
MO Center= -8.0D-02, -1.6D-02, 8.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.339373 2 C s 75 -10.594834 3 C pz
159 -10.434051 6 C s 130 -10.311482 5 C s
73 10.131835 3 C px 161 -7.893107 6 C py
131 7.425973 5 C px 306 -6.493789 11 C py
133 -6.428154 5 C pz 104 -5.683496 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023195D-01
MO Center= 2.5D-01, 9.5D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.128344 3 C s 130 -36.946933 5 C s
104 -16.687250 4 C pz 101 -13.967569 4 C s
74 11.077472 3 C py 159 10.037016 6 C s
102 9.647509 4 C px 43 -8.482078 2 C s
161 6.687937 6 C py 132 -5.496588 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072187D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.811935 3 C s 130 -31.755915 5 C s
133 -14.387847 5 C pz 219 13.634692 8 C py
74 12.812012 3 C py 75 -12.569443 3 C pz
162 10.562188 6 C pz 104 -10.497853 4 C pz
101 -10.114618 4 C s 275 9.381579 10 C s
Vector 82 Occ=0.000000D+00 E= 2.240730D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.318961 2 C s 159 -16.350479 6 C s
72 -11.515491 3 C s 132 -10.118218 5 C py
219 -8.674192 8 C py 104 -8.616130 4 C pz
46 -7.579954 2 C pz 162 6.133131 6 C pz
101 6.031228 4 C s 102 5.865836 4 C px
Vector 83 Occ=0.000000D+00 E= 2.351076D-01
MO Center= 4.0D-01, -4.1D-01, 4.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.992635 3 C s 219 -12.246579 8 C py
275 -11.396295 10 C s 130 -9.467198 5 C s
73 6.738287 3 C px 220 -5.620340 8 C pz
104 -5.194511 4 C pz 75 -4.749777 3 C pz
213 4.481178 8 C s 217 4.275462 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411809D-01
MO Center= 4.7D-02, 1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.130282 5 C s 72 47.225806 3 C s
104 -26.320023 4 C pz 75 -24.192685 3 C pz
43 19.188147 2 C s 102 18.506538 4 C px
133 -15.810544 5 C pz 132 -14.211398 5 C py
73 12.708027 3 C px 103 11.441411 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460524D-01
MO Center= 6.5D-02, -1.2D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.855074 3 C s 130 -15.094791 5 C s
101 -14.486569 4 C s 159 13.049601 6 C s
43 -11.968525 2 C s 275 11.506009 10 C s
74 9.930430 3 C py 219 8.571164 8 C py
104 -7.596324 4 C pz 75 7.171727 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.519262D-01
MO Center= 4.7D-01, -4.9D-02, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.171122 5 C s 72 -21.914239 3 C s
104 12.308827 4 C pz 75 11.805935 3 C pz
73 -10.951323 3 C px 132 11.004618 5 C py
219 10.425094 8 C py 43 -9.973881 2 C s
306 -7.033296 11 C py 133 6.924983 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.575396D-01
MO Center= 2.3D-01, 2.3D-01, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.456480 3 C s 130 -17.975857 5 C s
104 -11.615671 4 C pz 219 10.837161 8 C py
306 -8.559514 11 C py 101 -7.150529 4 C s
74 7.114774 3 C py 393 -5.846086 19 H s
73 4.737201 3 C px 102 4.724087 4 C px
Vector 88 Occ=0.000000D+00 E= 2.618327D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.975547 2 C s 72 -44.348760 3 C s
159 -39.510879 6 C s 101 25.325119 4 C s
75 -19.468645 3 C pz 74 -16.199877 3 C py
161 -14.731589 6 C py 73 11.815697 3 C px
130 11.622374 5 C s 162 -10.852733 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670695D-01
MO Center= -3.6D-01, 1.9D-01, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.547246 2 C s 159 -40.649811 6 C s
72 -27.915303 3 C s 75 -26.134474 3 C pz
101 23.559852 4 C s 132 -18.777125 5 C py
73 15.387041 3 C px 275 10.215171 10 C s
74 -9.999171 3 C py 104 -9.952277 4 C pz
Vector 90 Occ=0.000000D+00 E= 2.728923D-01
MO Center= -2.9D-01, 5.5D-01, 7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.885301 3 C s 130 -15.931745 5 C s
133 -7.929577 5 C pz 275 7.372246 10 C s
307 7.286965 11 C pz 162 6.738540 6 C pz
43 -6.678970 2 C s 75 -6.492435 3 C pz
101 -6.106503 4 C s 104 -5.419397 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.770828D-01
MO Center= 7.5D-01, 6.6D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.424491 2 C s 159 -29.439869 6 C s
75 -22.889294 3 C pz 133 -16.248905 5 C pz
73 13.988827 3 C px 101 13.554766 4 C s
130 -13.384908 5 C s 104 -11.618629 4 C pz
131 10.126125 5 C px 161 -8.794053 6 C py
Vector 92 Occ=0.000000D+00 E= 2.873966D-01
MO Center= -3.3D-02, -2.4D-01, -9.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.184817 3 C s 130 -24.374491 5 C s
275 -17.619307 10 C s 104 -13.733841 4 C pz
219 -10.049419 8 C py 102 8.658060 4 C px
132 -7.862713 5 C py 75 -6.881655 3 C pz
133 -6.314271 5 C pz 307 6.147201 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901759D-01
MO Center= -1.5D-01, 3.0D-01, 7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.554651 2 C s 130 -19.850407 5 C s
75 -15.136773 3 C pz 72 14.399758 3 C s
275 -13.686265 10 C s 132 -12.326163 5 C py
104 -12.095566 4 C pz 159 -10.213049 6 C s
73 9.282478 3 C px 102 7.652279 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935206D-01
MO Center= -1.3D-02, 7.4D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.500767 3 C s 75 -10.435207 3 C pz
307 10.421476 11 C pz 219 -10.195938 8 C py
220 -10.128121 8 C pz 130 -8.887818 5 C s
133 -7.620269 5 C pz 73 6.014157 3 C px
162 5.927520 6 C pz 104 -5.742299 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.044267D-01
MO Center= -3.8D-02, 6.3D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.477412 5 C s 43 -28.519087 2 C s
72 -26.510754 3 C s 104 25.729314 4 C pz
75 22.763821 3 C pz 132 21.459557 5 C py
159 16.772752 6 C s 102 -16.390395 4 C px
73 -13.627440 3 C px 46 9.598310 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136454D-01
MO Center= -3.0D-01, -1.3D+00, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.639673 3 C s 130 -12.367738 5 C s
43 -11.923633 2 C s 159 10.040976 6 C s
101 -8.520040 4 C s 74 7.369226 3 C py
275 5.604713 10 C s 161 4.947236 6 C py
160 -3.836963 6 C px 104 -3.639438 4 C pz
Vector 97 Occ=0.000000D+00 E= 3.233022D-01
MO Center= -6.1D-02, -4.3D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.812698 3 C s 130 -32.084294 5 C s
43 -22.211060 2 C s 159 20.314307 6 C s
101 -17.580266 4 C s 104 -14.604962 4 C pz
74 13.294695 3 C py 161 9.991732 6 C py
102 9.315101 4 C px 219 -6.617773 8 C py
Vector 98 Occ=0.000000D+00 E= 3.288912D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.100230 3 C s 130 -32.551550 5 C s
43 17.205501 2 C s 104 -15.904968 4 C pz
133 -13.399009 5 C pz 75 -13.318620 3 C pz
74 12.780515 3 C py 102 9.969525 4 C px
73 8.254312 3 C px 188 8.007059 7 O s
Vector 99 Occ=0.000000D+00 E= 3.389517D-01
MO Center= 3.9D-01, 1.0D-02, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.462461 5 C s 72 7.773502 3 C s
246 6.060673 9 O s 161 5.661012 6 C py
132 -5.519713 5 C py 343 5.330989 14 H s
101 -5.274782 4 C s 104 -5.240386 4 C pz
126 -5.137024 5 C s 219 -5.003491 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486327D-01
MO Center= 4.4D-01, -4.0D-01, -9.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.178753 2 C s 159 -16.869464 6 C s
72 -16.293384 3 C s 74 -13.433870 3 C py
219 -11.799244 8 C py 132 -10.665233 5 C py
101 10.425722 4 C s 306 9.734375 11 C py
75 -6.325995 3 C pz 103 5.757190 4 C py
Vector 101 Occ=0.000000D+00 E= 3.578461D-01
MO Center= 5.7D-01, -1.8D-01, 4.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.109669 3 C s 43 21.228348 2 C s
159 -18.393791 6 C s 103 -11.541623 4 C py
75 -11.473837 3 C pz 101 11.164548 4 C s
161 -10.262387 6 C py 130 8.833515 5 C s
246 -8.500544 9 O s 73 7.317298 3 C px
Vector 102 Occ=0.000000D+00 E= 3.597163D-01
MO Center= -4.5D-01, 5.2D-02, 8.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.626056 3 C s 130 -22.729999 5 C s
159 21.224874 6 C s 43 -18.483722 2 C s
74 18.260832 3 C py 101 -15.798001 4 C s
306 -10.656178 11 C py 104 -8.308708 4 C pz
275 7.635056 10 C s 393 -6.746674 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634308D-01
MO Center= 1.0D-01, 3.3D-02, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.735559 2 C s 130 -11.615477 5 C s
104 -9.194248 4 C pz 132 -7.821875 5 C py
159 -7.858182 6 C s 75 -7.515307 3 C pz
102 6.013624 4 C px 103 5.170162 4 C py
72 5.018082 3 C s 188 -4.444905 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662944D-01
MO Center= -2.6D-02, 1.4D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.497162 2 C s 159 -20.743805 6 C s
75 -12.816713 3 C pz 162 -10.082233 6 C pz
104 -9.909226 4 C pz 72 -8.939430 3 C s
130 -8.736630 5 C s 101 8.378626 4 C s
73 8.003079 3 C px 161 -7.868264 6 C py
Vector 105 Occ=0.000000D+00 E= 3.814101D-01
MO Center= 7.8D-02, 1.3D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.988604 3 C s 130 -21.965593 5 C s
43 9.986157 2 C s 104 -8.920968 4 C pz
74 8.113945 3 C py 132 -7.997364 5 C py
75 -7.281684 3 C pz 188 7.191359 7 O s
14 -5.985545 1 O s 102 5.956845 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864366D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.862760 3 C s 130 -10.780132 5 C s
104 -5.766348 4 C pz 68 4.906566 3 C s
103 4.233712 4 C py 75 -4.011076 3 C pz
102 3.650830 4 C px 300 -3.444773 11 C s
275 -3.278007 10 C s 132 -3.076010 5 C py
Vector 107 Occ=0.000000D+00 E= 3.931466D-01
MO Center= 3.4D-01, -4.2D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.240935 3 C s 159 23.038437 6 C s
43 -22.837710 2 C s 101 -16.091364 4 C s
130 -14.068718 5 C s 74 13.381981 3 C py
219 9.607320 8 C py 275 9.447850 10 C s
75 8.517257 3 C pz 306 -6.990255 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292275D-01
MO Center= -2.2D-01, -5.6D-01, -1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.925367 5 C s 72 -12.113875 3 C s
75 11.879302 3 C pz 43 -10.592348 2 C s
104 8.213113 4 C pz 159 8.072892 6 C s
73 -7.236914 3 C px 133 6.615161 5 C pz
300 6.254786 11 C s 102 -5.378853 4 C px
Vector 109 Occ=0.000000D+00 E= 4.383510D-01
MO Center= -3.3D-02, -8.3D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.970496 2 C s 159 -7.138939 6 C s
72 -6.441518 3 C s 306 -4.860569 11 C py
39 -4.569797 2 C s 300 4.523433 11 C s
75 -4.129463 3 C pz 219 3.919340 8 C py
188 3.506582 7 O s 352 -3.279377 15 H s
Vector 110 Occ=0.000000D+00 E= 4.480001D-01
MO Center= 3.2D-01, -1.6D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.346755 2 C s 159 -28.301085 6 C s
75 -21.056792 3 C pz 101 15.260049 4 C s
72 -13.712938 3 C s 73 12.438114 3 C px
74 -10.147922 3 C py 188 9.034923 7 O s
132 -8.732813 5 C py 133 -8.425750 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.607227D-01
MO Center= 3.9D-02, 1.2D+00, 4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.297335 5 C s 72 -12.483076 3 C s
75 7.403248 3 C pz 104 5.850670 4 C pz
132 4.627002 5 C py 213 4.535529 8 C s
14 -4.483976 1 O s 73 -4.455950 3 C px
219 -4.354401 8 C py 275 -4.294477 10 C s
Vector 112 Occ=0.000000D+00 E= 4.666158D-01
MO Center= 7.8D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.122307 2 C s 300 6.770390 11 C s
159 -5.837388 6 C s 155 -5.319902 6 C s
188 5.260201 7 O s 97 -4.496054 4 C s
162 4.473609 6 C pz 213 -4.072144 8 C s
130 -3.426609 5 C s 75 -3.094364 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803536D-01
MO Center= -4.9D-01, 9.2D-01, 6.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.287461 3 C s 43 -15.958420 2 C s
159 13.060632 6 C s 130 -9.982856 5 C s
39 -7.397244 2 C s 101 -7.139806 4 C s
14 5.288216 1 O s 126 5.081391 5 C s
188 -4.921934 7 O s 74 4.858198 3 C py
Vector 114 Occ=0.000000D+00 E= 4.843619D-01
MO Center= 1.1D-01, 6.4D-01, -1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.757200 2 C s 219 -4.663317 8 C py
300 4.335418 11 C s 126 4.276761 5 C s
97 -3.980187 4 C s 75 -3.791211 3 C pz
271 -3.318613 10 C s 275 -3.160466 10 C s
130 -3.011498 5 C s 159 -2.992812 6 C s
Vector 115 Occ=0.000000D+00 E= 5.044969D-01
MO Center= -2.2D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.635300 4 C s 75 12.446427 3 C pz
130 12.076279 5 C s 43 -9.676195 2 C s
126 -8.296604 5 C s 159 8.125566 6 C s
73 -7.859459 3 C px 132 7.302865 5 C py
300 6.887973 11 C s 72 -6.036546 3 C s
center of mass
--------------
x = 0.05997471 y = 0.06959720 z = 0.08786117
moments of inertia (a.u.)
------------------
2953.205343599536 380.997564364774 676.248122354258
380.997564364774 1630.346955846735 -894.557717964473
676.248122354258 -894.557717964473 2142.082024500690
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.634349 -2.589171 -2.589171 5.812691
1 0 1 0 -0.871077 -0.693581 -0.693581 0.516086
1 0 0 1 -1.521235 -1.897316 -1.897316 2.273397
2 2 0 0 -47.708296 -135.674755 -135.674755 223.641215
2 1 1 0 5.433250 98.115692 98.115692 -190.798133
2 1 0 1 -1.871558 181.064742 181.064742 -364.001043
2 0 2 0 -51.881339 -500.520586 -500.520586 949.159833
2 0 1 1 -6.304347 -239.743817 -239.743817 473.183287
2 0 0 2 -46.159843 -355.917184 -355.917184 665.674526
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.518376 5.174896 4.747254 0.000017 0.000000 0.000005
2 C -2.308264 2.944461 4.274529 0.000035 -0.000000 -0.000004
3 C -0.986606 1.899891 2.058637 -0.000208 -0.000058 -0.000050
4 C 0.164480 3.480895 0.283649 0.000038 0.000037 -0.000124
5 C 1.398956 2.419664 -1.753017 0.000072 0.000058 0.000110
6 C 1.522928 -0.200476 -2.078978 -0.000643 -0.000056 -0.000338
7 O 2.835549 -1.229515 -4.053730 0.000029 0.000026 -0.000021
8 C 0.327864 -1.809039 -0.334580 0.001866 -0.000035 0.000355
9 O 0.310521 -4.384552 -0.388046 -0.003205 0.000057 -0.000443
10 C 0.484805 -5.751364 -2.717196 0.001530 -0.000035 0.000171
11 C -0.892795 -0.708630 1.719106 0.000440 0.000028 0.000309
12 H -3.141291 1.508249 5.550739 -0.000021 -0.000003 -0.000002
13 H 0.080866 5.504291 0.537719 -0.000039 0.000002 0.000015
14 H 2.327031 3.616380 -3.132866 0.000034 -0.000017 0.000009
15 H 3.529038 0.107317 -5.072492 -0.000059 0.000003 -0.000036
16 H 0.042694 -7.694884 -2.224537 0.000231 -0.000042 0.000049
17 H 2.367087 -5.644497 -3.527284 -0.000065 0.000194 -0.000126
18 H -0.896287 -5.058965 -4.081708 -0.000145 -0.000157 0.000061
19 H -1.786203 -1.960853 3.067098 0.000094 -0.000002 0.000061
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.26 |
----------------------------------------
| WALL | 0.01 | 15.39 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -535.49134018 -7.7D-06 0.00079 0.00013 0.01068 0.03673 1239.1
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.21163 -0.00000
2 Stretch 2 3 1.47298 -0.00002
3 Stretch 2 12 1.10816 0.00001
4 Stretch 3 4 1.39758 0.00005
5 Stretch 3 11 1.39290 -0.00004
6 Stretch 4 5 1.37974 -0.00004
7 Stretch 4 13 1.08005 0.00001
8 Stretch 5 6 1.39875 0.00005
9 Stretch 5 14 1.08416 -0.00000
10 Stretch 6 7 1.36785 0.00002
11 Stretch 6 8 1.40592 -0.00003
12 Stretch 7 15 0.96216 0.00000
13 Stretch 8 9 1.36323 0.00000
14 Stretch 8 11 1.39190 0.00004
15 Stretch 9 10 1.43206 -0.00001
16 Stretch 10 16 1.08648 0.00000
17 Stretch 10 17 1.08586 0.00000
18 Stretch 10 18 1.09076 0.00000
19 Stretch 11 19 1.08234 0.00000
20 Bend 1 2 3 124.99421 -0.00000
21 Bend 1 2 12 120.38237 0.00000
22 Bend 2 3 4 121.15258 -0.00001
23 Bend 2 3 11 119.43923 0.00000
24 Bend 3 2 12 114.62342 0.00000
25 Bend 3 4 5 119.18851 -0.00001
26 Bend 3 4 13 119.46860 -0.00001
27 Bend 3 11 8 122.13035 0.00001
28 Bend 3 11 19 120.40778 -0.00001
29 Bend 4 3 11 119.40741 0.00000
30 Bend 4 5 6 121.46614 0.00001
31 Bend 4 5 14 120.18706 0.00001
32 Bend 5 4 13 121.34181 0.00002
33 Bend 5 6 7 120.84046 -0.00003
34 Bend 5 6 8 119.87398 0.00000
35 Bend 6 5 14 118.34035 -0.00001
36 Bend 6 7 15 109.21048 -0.00000
37 Bend 6 8 9 126.49189 0.00007
38 Bend 6 8 11 117.91060 -0.00001
39 Bend 7 6 8 119.27440 0.00003
40 Bend 8 9 10 121.49183 0.00006
41 Bend 8 11 19 117.46177 -0.00000
42 Bend 9 8 11 115.55250 -0.00005
43 Bend 9 10 16 104.93419 -0.00001
44 Bend 9 10 17 111.87298 0.00000
45 Bend 9 10 18 110.91255 0.00002
46 Bend 16 10 17 109.97146 -0.00000
47 Bend 16 10 18 109.42313 0.00000
48 Bend 17 10 18 109.62008 -0.00001
49 Torsion 1 2 3 4 0.12710 0.00000
50 Torsion 1 2 3 11 -179.55103 -0.00002
51 Torsion 2 3 4 5 179.49449 -0.00001
52 Torsion 2 3 4 13 -0.13259 -0.00001
53 Torsion 2 3 11 8 -179.96452 -0.00000
54 Torsion 2 3 11 19 0.15471 -0.00000
55 Torsion 3 4 5 6 0.00110 0.00002
56 Torsion 3 4 5 14 -179.06039 -0.00000
57 Torsion 3 11 8 6 0.93448 0.00001
58 Torsion 3 11 8 9 178.65406 0.00007
59 Torsion 4 3 2 12 -179.84505 0.00000
60 Torsion 4 3 11 8 0.35168 -0.00002
61 Torsion 4 3 11 19 -179.52909 -0.00002
62 Torsion 4 5 6 7 -177.46399 -0.00005
63 Torsion 4 5 6 8 1.31166 -0.00004
64 Torsion 5 4 3 11 -0.82728 0.00001
65 Torsion 5 6 7 15 -1.49583 -0.00002
66 Torsion 5 6 8 9 -179.18282 -0.00005
67 Torsion 5 6 8 11 -1.74211 0.00002
68 Torsion 6 5 4 13 179.62097 0.00002
69 Torsion 6 8 9 10 -29.11069 0.00079
70 Torsion 6 8 11 19 -179.18140 0.00001
71 Torsion 7 6 5 14 1.61430 -0.00003
72 Torsion 7 6 8 9 -0.38796 -0.00003
73 Torsion 7 6 8 11 177.05276 0.00004
74 Torsion 8 6 5 14 -179.61005 -0.00001
75 Torsion 8 6 7 15 179.72127 -0.00004
76 Torsion 8 9 10 16 -168.80129 -0.00025
77 Torsion 8 9 10 17 71.99033 -0.00024
78 Torsion 8 9 10 18 -50.74400 -0.00024
79 Torsion 9 8 11 19 -1.46183 0.00007
80 Torsion 10 9 8 11 153.39605 0.00073
81 Torsion 11 3 2 12 0.47682 -0.00002
82 Torsion 11 3 4 13 179.54563 0.00001
83 Torsion 13 4 5 14 0.55948 -0.00000
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.7D-05 step= 1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.26978E-07
Largest S eigenvalue : 8.40290E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.27D-07 1.60D-06 3.52D-06 6.01D-06 8.40D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1084.4
Time prior to 1st pass: 1084.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913185483 -1.12D+03 8.53D-05 1.34D-04 1089.4
d= 0,ls=0.0,diis 2 -535.4913423376 -2.38D-05 4.94D-06 1.14D-06 1094.4
d= 0,ls=0.0,diis 3 -535.4913425877 -2.50D-07 1.11D-06 1.60D-07 1099.3
Total DFT energy = -535.491342587688
One electron energy = -1881.024069306683
Coulomb energy = 836.426391418285
Exchange-Corr. energy = -72.238318874866
Nuclear repulsion energy = 581.344654175576
Numeric. integr. density = 79.999989256221
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019331D+01
MO Center= -2.5D-01, 1.4D+00, 6.7D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.420053 3 C s 88 -0.376150 4 C s
60 0.336388 3 C s 89 -0.301279 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097636D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467087 7 O s 184 0.319931 7 O s
238 0.182396 9 O s 176 -0.158509 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071018D+00
MO Center= 3.6D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469856 9 O s 242 0.325562 9 O s
180 -0.200640 7 O s 184 -0.163168 7 O s
213 0.158473 8 C s 234 -0.158666 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046778D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483213 1 O s 10 0.315317 1 O s
35 0.215122 2 C s 2 -0.164863 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780702D-01
MO Center= 8.3D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221772 3 C s 296 0.216860 11 C s
93 0.209529 4 C s 122 0.198362 5 C s
151 0.173720 6 C s 209 0.172788 8 C s
Vector 16 Occ=2.000000D+00 E=-7.805059D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.261016 8 C s 93 -0.237104 4 C s
122 -0.200575 5 C s 267 -0.193078 10 C s
296 0.175639 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783777D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270152 3 C s 151 -0.249457 6 C s
122 -0.212214 5 C s 296 0.177405 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112087D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.331994 10 C s 93 -0.170342 4 C s
151 0.157041 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671618D-01
MO Center= 6.7D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218362 11 C s 35 0.201571 2 C s
151 0.174326 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445695D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229595 4 C s 35 -0.188843 2 C s
122 -0.188091 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805262D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223831 2 C s 209 0.171525 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745953D-01
MO Center= 6.8D-01, -4.8D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194022 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342921D-01
MO Center= -9.3D-02, 8.5D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121713 9 O py 38 0.120185 2 C pz
321 0.111028 12 H s 96 -0.109596 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088263D-01
MO Center= -1.4D-02, -5.1D-01, 5.1D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163162 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911924D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191833 3 C s 130 -0.155035 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815107D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181242 9 O px 268 0.181056 10 C px
243 0.156736 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594329D-01
MO Center= -3.9D-02, 7.0D-01, 2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139070 6 C s 299 0.137426 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501962D-01
MO Center= -1.1D-01, 3.8D-01, 3.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127167 7 O py 298 0.120009 11 C py
8 0.116710 1 O py 391 -0.116301 19 H s
Vector 29 Occ=2.000000D+00 E=-4.448550D-01
MO Center= 4.0D-02, -7.3D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.142475 10 C py
Vector 30 Occ=2.000000D+00 E=-4.343904D-01
MO Center= 4.7D-01, -3.5D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192098 7 O px 185 0.168024 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216050D-01
MO Center= -7.7D-02, 1.2D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190408 1 O py 72 -0.180042 3 C s
182 -0.164291 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065643D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.218899 1 O px 36 0.187930 2 C px
11 0.181783 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957136D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194053 7 O py 186 0.159916 7 O py
96 -0.150905 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857336D-01
MO Center= 3.2D-03, 2.4D-01, 2.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183645 4 C py 66 -0.154961 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702645D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.147335 7 O px 185 0.136843 7 O px
239 -0.133106 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437656D-01
MO Center= 1.2D-01, -6.5D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.190425 9 O pz 245 0.176397 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.267342D-01
MO Center= 2.1D-01, -1.0D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252457 9 O px 243 0.238503 9 O px
235 0.173871 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660834D-01
MO Center= 7.3D-02, 4.8D-01, 8.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189070 5 C px 297 -0.178813 11 C px
127 0.167389 5 C px 301 -0.156345 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620034D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.324936 1 O pz 13 0.302687 1 O pz
5 0.224987 1 O pz 43 0.203890 2 C s
7 -0.180614 1 O px 11 -0.168314 1 O px
322 -0.164709 12 H s
Vector 40 Occ=2.000000D+00 E=-2.357672D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207376 9 O px 243 0.203661 9 O px
210 -0.161944 8 C px 214 -0.157268 8 C px
Vector 41 Occ=0.000000D+00 E=-6.737405D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274386 2 C px 156 0.208904 6 C px
11 -0.201564 1 O px 36 0.202345 2 C px
102 -0.187756 4 C px 7 -0.186179 1 O px
73 0.187036 3 C px 42 0.167021 2 C pz
152 0.156457 6 C px 158 0.152780 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.003883D-02
MO Center= 1.6D-01, 4.5D-01, -5.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.526458 8 C py 305 -0.477823 11 C px
275 0.466689 10 C s 131 -0.419431 5 C px
220 0.419343 8 C pz 102 0.346107 4 C px
218 0.343811 8 C px 133 -0.317474 5 C pz
307 -0.313096 11 C pz 127 -0.279963 5 C px
Vector 43 Occ=0.000000D+00 E=-2.469122D-02
MO Center= 1.9D+00, 4.3D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.720312 14 H s 275 -1.543270 10 C s
43 -1.106781 2 C s 353 1.088891 15 H s
133 1.075894 5 C pz 75 0.917588 3 C pz
131 -0.785838 5 C px 219 -0.690320 8 C py
383 0.569387 18 H s 132 -0.563317 5 C py
Vector 44 Occ=0.000000D+00 E=-3.146181D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.217077 10 C s 43 1.853032 2 C s
393 -1.617847 19 H s 383 -1.485627 18 H s
130 -1.383553 5 C s 363 -1.387491 16 H s
343 1.121621 14 H s 75 -1.080539 3 C pz
306 -1.051829 11 C py 307 1.048881 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.517408D-03
MO Center= -3.5D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.500849 3 C s 343 -2.389320 14 H s
43 2.345650 2 C s 133 -2.062276 5 C pz
393 -2.000369 19 H s 323 -1.959353 12 H s
75 -1.685919 3 C pz 130 -1.420890 5 C s
306 -1.376112 11 C py 131 1.354637 5 C px
Vector 46 Occ=0.000000D+00 E= 1.496233D-02
MO Center= -1.4D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.266508 5 C s 275 2.241993 10 C s
333 -2.213759 13 H s 393 2.082462 19 H s
43 -1.906119 2 C s 343 -1.684956 14 H s
72 -1.622483 3 C s 306 1.549739 11 C py
103 1.478631 4 C py 383 -1.238476 18 H s
Vector 47 Occ=0.000000D+00 E= 2.310891D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.544302 3 C s 130 -2.450661 5 C s
383 -2.387703 18 H s 363 2.169651 16 H s
275 -1.729349 10 C s 373 1.552622 17 H s
219 -1.230144 8 C py 75 -1.174014 3 C pz
102 0.969783 4 C px 104 -0.925340 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730394D-02
MO Center= -3.1D-01, -1.6D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.468801 3 C s 130 -5.225337 5 C s
323 2.892624 12 H s 43 -2.501209 2 C s
104 -2.440569 4 C pz 101 -2.181448 4 C s
393 -1.823324 19 H s 162 1.805746 6 C pz
74 1.417587 3 C py 159 1.424348 6 C s
Vector 49 Occ=0.000000D+00 E= 2.931014D-02
MO Center= 1.8D-01, -8.7D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.197322 5 C s 43 2.969419 2 C s
363 2.966426 16 H s 333 -2.732726 13 H s
103 2.710550 4 C py 275 2.572408 10 C s
159 -2.327308 6 C s 277 1.909084 10 C py
75 -1.793198 3 C pz 393 1.796803 19 H s
Vector 50 Occ=0.000000D+00 E= 3.756146D-02
MO Center= -6.9D-02, -6.5D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.190070 2 C s 159 -2.373036 6 C s
383 2.380407 18 H s 75 -2.006717 3 C pz
373 -1.964641 17 H s 333 -1.751566 13 H s
72 -1.591065 3 C s 101 1.479270 4 C s
132 -1.232800 5 C py 103 1.218933 4 C py
Vector 51 Occ=0.000000D+00 E= 4.846357D-02
MO Center= -7.3D-02, -2.3D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.047134 3 C s 343 -3.572963 14 H s
393 -3.448261 19 H s 130 -3.277872 5 C s
363 3.170896 16 H s 373 -2.778025 17 H s
333 2.699710 13 H s 133 -2.462191 5 C pz
307 2.114346 11 C pz 103 -2.019008 4 C py
Vector 52 Occ=0.000000D+00 E= 5.665782D-02
MO Center= 1.0D-01, 5.0D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.112504 14 H s 333 -4.252312 13 H s
132 -3.712429 5 C py 219 -3.003300 8 C py
101 2.736585 4 C s 103 2.726897 4 C py
393 -2.722226 19 H s 323 2.662468 12 H s
74 -2.205471 3 C py 353 -2.169939 15 H s
Vector 53 Occ=0.000000D+00 E= 6.025202D-02
MO Center= -1.1D-02, 3.8D-01, 9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.809185 3 C s 130 -4.494234 5 C s
343 3.193921 14 H s 393 -2.938894 19 H s
333 -2.386981 13 H s 104 -2.357041 4 C pz
323 2.208083 12 H s 73 2.152258 3 C px
373 2.033015 17 H s 103 2.008694 4 C py
Vector 54 Occ=0.000000D+00 E= 6.688353D-02
MO Center= 5.4D-01, -6.6D-02, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.221813 3 C s 43 -8.096593 2 C s
130 -6.168063 5 C s 101 -5.809567 4 C s
159 5.683254 6 C s 74 3.632771 3 C py
161 2.396509 6 C py 275 2.256038 10 C s
73 -1.953948 3 C px 46 1.828797 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.093393D-02
MO Center= -8.2D-01, 3.8D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.653830 3 C s 130 -8.506344 5 C s
101 -3.557091 4 C s 43 -3.355910 2 C s
104 -2.861936 4 C pz 75 -2.696525 3 C pz
159 2.472486 6 C s 307 2.380449 11 C pz
393 -2.342940 19 H s 74 2.254660 3 C py
Vector 56 Occ=0.000000D+00 E= 8.434814D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.074597 2 C s 75 -10.968006 3 C pz
159 -9.439763 6 C s 133 -8.560479 5 C pz
73 6.928809 3 C px 101 6.162214 4 C s
343 -5.647270 14 H s 131 5.501244 5 C px
130 -5.003232 5 C s 161 -4.428616 6 C py
Vector 57 Occ=0.000000D+00 E= 8.667039D-02
MO Center= -5.1D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.879808 2 C s 159 -8.938441 6 C s
101 6.563731 4 C s 75 -5.580760 3 C pz
72 -4.781311 3 C s 74 -4.001237 3 C py
333 -3.936269 13 H s 132 -3.903655 5 C py
133 -3.517871 5 C pz 103 3.019750 4 C py
Vector 58 Occ=0.000000D+00 E= 9.604173D-02
MO Center= -2.7D-01, -9.2D-01, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.714404 2 C s 219 6.444253 8 C py
306 -4.174252 11 C py 275 3.887395 10 C s
75 -3.706132 3 C pz 373 3.625619 17 H s
133 -3.395204 5 C pz 383 -3.264090 18 H s
393 -3.136844 19 H s 130 -2.968142 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011119D-01
MO Center= 3.7D-01, -3.7D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.749303 2 C s 219 5.339062 8 C py
159 -3.355763 6 C s 306 -3.110124 11 C py
275 3.085488 10 C s 131 2.969407 5 C px
343 -2.936211 14 H s 160 -2.841217 6 C px
133 -2.716304 5 C pz 75 -2.480751 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054054D-01
MO Center= -1.4D-01, -6.1D-01, -4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.970637 2 C s 75 -9.360918 3 C pz
159 -9.043146 6 C s 133 -7.382606 5 C pz
275 -7.268690 10 C s 393 -6.515502 19 H s
130 -6.086886 5 C s 73 5.663554 3 C px
162 5.131535 6 C pz 101 5.063588 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122872D-01
MO Center= 5.9D-01, 1.1D+00, -7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.113519 2 C s 72 -13.566371 3 C s
159 -12.592110 6 C s 132 -6.268000 5 C py
343 5.764941 14 H s 101 5.529249 4 C s
46 -4.688838 2 C pz 75 -4.664062 3 C pz
74 -4.257729 3 C py 161 -4.063154 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142481D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.843510 3 C s 275 8.831977 10 C s
307 6.264844 11 C pz 393 -6.203898 19 H s
130 -5.388124 5 C s 306 -4.750936 11 C py
305 -4.414930 11 C px 323 -3.768919 12 H s
75 -3.384279 3 C pz 74 3.006257 3 C py
Vector 63 Occ=0.000000D+00 E= 1.189038D-01
MO Center= 3.9D-01, 6.0D-01, -7.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.988094 3 C s 130 -10.297863 5 C s
159 7.431644 6 C s 275 6.842785 10 C s
43 -6.190817 2 C s 101 -5.745001 4 C s
74 5.621207 3 C py 104 -3.857037 4 C pz
103 3.499056 4 C py 343 -3.365533 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259550D-01
MO Center= -1.2D-02, -1.7D+00, -5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.307951 3 C s 130 -14.747766 5 C s
43 -14.613309 2 C s 275 -12.277308 10 C s
159 11.959920 6 C s 219 -8.705503 8 C py
101 -7.300708 4 C s 162 5.936345 6 C pz
74 5.616348 3 C py 307 4.976408 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280190D-01
MO Center= -2.9D-01, -9.0D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.905403 2 C s 159 -9.394207 6 C s
72 -6.284855 3 C s 275 -5.673244 10 C s
101 5.184127 4 C s 75 -4.850064 3 C pz
73 4.281417 3 C px 219 4.302717 8 C py
306 -4.228457 11 C py 161 -3.801658 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314655D-01
MO Center= -2.1D-01, 3.5D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.588248 3 C s 130 -6.331612 5 C s
43 4.471741 2 C s 323 -3.922988 12 H s
104 -3.732789 4 C pz 363 3.416743 16 H s
219 3.353897 8 C py 74 3.236799 3 C py
277 2.888756 10 C py 131 2.639152 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395520D-01
MO Center= -3.6D-02, -8.7D-01, 6.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.235675 16 H s 277 3.982935 10 C py
373 -3.436790 17 H s 275 2.947992 10 C s
305 -2.438668 11 C px 43 -2.373644 2 C s
306 2.330646 11 C py 74 -1.995164 3 C py
162 2.003762 6 C pz 72 1.944781 3 C s
Vector 68 Occ=0.000000D+00 E= 1.406130D-01
MO Center= -5.4D-01, -5.0D-01, 4.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.672271 3 C s 43 -13.294723 2 C s
159 11.838934 6 C s 101 -7.413578 4 C s
74 6.736976 3 C py 130 -6.235383 5 C s
75 5.646528 3 C pz 46 5.333199 2 C pz
161 4.281776 6 C py 220 4.219917 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.455614D-01
MO Center= -5.1D-01, 3.2D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.124246 2 C s 159 -10.484201 6 C s
132 -8.399211 5 C py 73 7.806826 3 C px
104 -7.629357 4 C pz 75 -7.354830 3 C pz
130 -7.267849 5 C s 46 -6.825007 2 C pz
101 6.137357 4 C s 323 6.128168 12 H s
Vector 70 Occ=0.000000D+00 E= 1.492470D-01
MO Center= -2.9D-01, 2.5D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.712856 3 C s 130 -6.441407 5 C s
104 -5.404162 4 C pz 103 -4.941742 4 C py
323 4.931948 12 H s 275 -4.875274 10 C s
101 -4.767756 4 C s 159 4.708842 6 C s
102 4.009419 4 C px 43 -3.974139 2 C s
Vector 71 Occ=0.000000D+00 E= 1.505574D-01
MO Center= 5.0D-01, 1.2D+00, -7.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.057051 2 C s 159 -9.323025 6 C s
103 8.768030 4 C py 333 -8.561663 13 H s
132 -8.471055 5 C py 75 -7.794442 3 C pz
101 7.439959 4 C s 130 -6.681803 5 C s
102 5.956220 4 C px 343 5.651561 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602609D-01
MO Center= 6.3D-02, 5.7D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.504893 14 H s 132 -7.076544 5 C py
162 -5.964468 6 C pz 133 5.894148 5 C pz
72 -5.783398 3 C s 220 4.668014 8 C pz
103 4.540418 4 C py 333 -3.801820 13 H s
353 -3.108825 15 H s 43 2.876358 2 C s
Vector 73 Occ=0.000000D+00 E= 1.640422D-01
MO Center= 3.3D-01, 9.9D-02, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.649799 3 C s 130 -19.203572 5 C s
43 -18.597869 2 C s 159 16.006969 6 C s
101 -14.233813 4 C s 74 9.517942 3 C py
104 -7.625758 4 C pz 75 6.870509 3 C pz
161 5.478695 6 C py 219 4.127929 8 C py
Vector 74 Occ=0.000000D+00 E= 1.641539D-01
MO Center= -3.5D-01, -1.4D+00, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.126430 3 C s 130 -16.339443 5 C s
393 -9.684179 19 H s 75 -8.813980 3 C pz
104 -8.236783 4 C pz 102 7.071951 4 C px
307 6.763871 11 C pz 323 6.190170 12 H s
363 5.258386 16 H s 306 -5.126324 11 C py
Vector 75 Occ=0.000000D+00 E= 1.708425D-01
MO Center= 3.5D-01, -5.8D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.457522 3 C s 130 -5.486323 5 C s
103 5.176549 4 C py 43 -4.443677 2 C s
333 -4.316072 13 H s 306 3.719326 11 C py
307 3.495012 11 C pz 343 3.472760 14 H s
132 -3.251721 5 C py 45 2.924129 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810553D-01
MO Center= -4.7D-01, 4.9D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.555772 2 C s 130 -10.950006 5 C s
72 7.656632 3 C s 75 -7.560864 3 C pz
133 -6.561191 5 C pz 102 6.513405 4 C px
104 -6.151336 4 C pz 159 -5.945466 6 C s
333 5.603004 13 H s 103 -4.631635 4 C py
Vector 77 Occ=0.000000D+00 E= 1.825811D-01
MO Center= 5.5D-01, -9.9D-01, -9.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.973454 5 C s 43 -17.288140 2 C s
104 14.582984 4 C pz 72 -13.486256 3 C s
75 11.435377 3 C pz 159 9.344570 6 C s
132 8.346127 5 C py 73 -7.645054 3 C px
102 -7.128315 4 C px 218 -6.496849 8 C px
Vector 78 Occ=0.000000D+00 E= 1.926605D-01
MO Center= 1.7D-01, 1.5D-01, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.778017 2 C s 72 -17.013549 3 C s
159 -15.040665 6 C s 101 9.016669 4 C s
46 -6.027833 2 C pz 73 5.534316 3 C px
131 5.104523 5 C px 104 -4.561347 4 C pz
74 -4.444195 3 C py 306 -4.272525 11 C py
Vector 79 Occ=0.000000D+00 E= 1.978153D-01
MO Center= -8.1D-02, 8.1D-03, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.353000 2 C s 75 -10.579404 3 C pz
159 -10.540059 6 C s 73 10.051872 3 C px
130 -9.770630 5 C s 161 -8.046597 6 C py
131 7.350102 5 C px 306 -6.562475 11 C py
133 -6.387144 5 C pz 104 -5.378597 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024182D-01
MO Center= 2.5D-01, 8.8D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.705906 3 C s 130 -37.731972 5 C s
104 -16.962278 4 C pz 101 -14.027307 4 C s
74 11.393715 3 C py 159 9.890147 6 C s
102 9.828710 4 C px 43 -8.151452 2 C s
161 6.530492 6 C py 75 -5.730706 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072378D-01
MO Center= 5.5D-01, -9.2D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.212720 3 C s 130 -31.365284 5 C s
133 -14.346653 5 C pz 219 13.623575 8 C py
74 12.684815 3 C py 75 -12.495543 3 C pz
162 10.533187 6 C pz 104 -10.344990 4 C pz
101 -9.911832 4 C s 275 9.382470 10 C s
Vector 82 Occ=0.000000D+00 E= 2.239129D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.467940 2 C s 159 -16.433080 6 C s
72 -11.394872 3 C s 132 -10.187999 5 C py
104 -8.729506 4 C pz 219 -8.744874 8 C py
46 -7.614661 2 C pz 101 6.104629 4 C s
162 6.122923 6 C pz 102 5.924896 4 C px
Vector 83 Occ=0.000000D+00 E= 2.351001D-01
MO Center= 4.0D-01, -4.0D-01, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.292906 3 C s 219 -12.197221 8 C py
275 -11.286429 10 C s 130 -9.658286 5 C s
73 6.695625 3 C px 220 -5.601029 8 C pz
104 -5.262307 4 C pz 75 -4.712926 3 C pz
213 4.491929 8 C s 217 4.288712 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411070D-01
MO Center= 4.5D-02, 1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.213920 5 C s 72 47.194813 3 C s
104 -26.379244 4 C pz 75 -24.201443 3 C pz
43 19.224543 2 C s 102 18.586992 4 C px
133 -15.857788 5 C pz 132 -14.263783 5 C py
73 12.700135 3 C px 103 11.419778 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461077D-01
MO Center= 6.7D-02, -1.2D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.750738 3 C s 130 -15.237442 5 C s
101 -14.429179 4 C s 159 12.850310 6 C s
43 -11.706257 2 C s 275 11.620435 10 C s
74 9.869321 3 C py 219 8.543520 8 C py
104 -7.693246 4 C pz 75 7.081809 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.520238D-01
MO Center= 4.7D-01, -3.7D-02, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.677381 5 C s 72 -21.466704 3 C s
104 12.068858 4 C pz 75 11.724106 3 C pz
73 -10.958515 3 C px 132 10.882998 5 C py
219 10.573369 8 C py 43 -9.861174 2 C s
306 -7.175121 11 C py 133 6.950633 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.574722D-01
MO Center= 2.4D-01, 2.3D-01, 2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.646120 3 C s 130 -17.608846 5 C s
104 -11.267541 4 C pz 219 10.858512 8 C py
306 -8.489326 11 C py 101 -7.426500 4 C s
74 7.257188 3 C py 393 -5.830117 19 H s
275 4.582412 10 C s 102 4.514432 4 C px
Vector 88 Occ=0.000000D+00 E= 2.618171D-01
MO Center= 1.5D-01, 6.7D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.317263 2 C s 72 -44.365887 3 C s
159 -39.777114 6 C s 101 25.467953 4 C s
75 -19.635120 3 C pz 74 -16.243173 3 C py
161 -14.850825 6 C py 73 11.940753 3 C px
130 11.619238 5 C s 162 -10.816521 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670699D-01
MO Center= -3.6D-01, 1.9D-01, 5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.050208 2 C s 159 -40.367886 6 C s
72 -27.700632 3 C s 75 -25.893894 3 C pz
101 23.490015 4 C s 132 -18.741695 5 C py
73 15.306552 3 C px 275 10.164347 10 C s
74 -9.955932 3 C py 104 -9.853654 4 C pz
Vector 90 Occ=0.000000D+00 E= 2.729311D-01
MO Center= -3.0D-01, 5.4D-01, 7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.695442 3 C s 130 -15.444744 5 C s
133 -7.695638 5 C pz 43 -7.422280 2 C s
275 7.361038 10 C s 307 7.283194 11 C pz
162 6.835355 6 C pz 101 -6.227218 4 C s
75 -6.052737 3 C pz 159 5.221156 6 C s
Vector 91 Occ=0.000000D+00 E= 2.770976D-01
MO Center= 7.6D-01, 7.4D-02, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.698248 2 C s 159 -29.594104 6 C s
75 -23.193674 3 C pz 133 -16.503968 5 C pz
73 14.207258 3 C px 130 -13.929323 5 C s
101 13.595883 4 C s 104 -11.984263 4 C pz
131 10.255827 5 C px 161 -8.834570 6 C py
Vector 92 Occ=0.000000D+00 E= 2.873535D-01
MO Center= -3.8D-02, -2.8D-01, -9.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.626954 3 C s 130 -24.860781 5 C s
275 -17.661930 10 C s 104 -13.994502 4 C pz
219 -10.035290 8 C py 102 8.811098 4 C px
132 -8.054530 5 C py 75 -6.979613 3 C pz
133 -6.302189 5 C pz 307 6.264763 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901825D-01
MO Center= -1.4D-01, 3.1D-01, 7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.522637 2 C s 130 -19.931874 5 C s
75 -15.189371 3 C pz 72 14.503314 3 C s
275 -13.627936 10 C s 132 -12.353028 5 C py
104 -12.197515 4 C pz 159 -10.237302 6 C s
73 9.348878 3 C px 102 7.709022 4 C px
Vector 94 Occ=0.000000D+00 E= 2.934609D-01
MO Center= -2.6D-02, 7.6D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.320436 11 C pz 72 10.133366 3 C s
219 -10.135313 8 C py 75 -10.071036 3 C pz
220 -9.999924 8 C pz 130 -8.353002 5 C s
133 -7.478559 5 C pz 162 5.896502 6 C pz
73 5.808122 3 C px 103 -5.494804 4 C py
Vector 95 Occ=0.000000D+00 E= 3.044145D-01
MO Center= -3.2D-02, 6.3D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.552636 5 C s 43 -28.597349 2 C s
72 -26.521935 3 C s 104 25.809296 4 C pz
75 22.800105 3 C pz 132 21.499507 5 C py
159 16.855517 6 C s 102 -16.435322 4 C px
73 -13.711255 3 C px 46 9.610973 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135672D-01
MO Center= -2.9D-01, -1.3D+00, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.895688 3 C s 130 -12.744459 5 C s
43 -11.761317 2 C s 159 9.971401 6 C s
101 -8.513421 4 C s 74 7.412450 3 C py
275 5.590852 10 C s 161 4.992818 6 C py
104 -3.841922 4 C pz 160 -3.846137 6 C px
Vector 97 Occ=0.000000D+00 E= 3.233460D-01
MO Center= -6.2D-02, -4.4D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.454064 3 C s 130 -31.901582 5 C s
43 -22.261237 2 C s 159 20.303975 6 C s
101 -17.500253 4 C s 104 -14.495489 4 C pz
74 13.223512 3 C py 161 9.962166 6 C py
102 9.239036 4 C px 219 -6.591080 8 C py
Vector 98 Occ=0.000000D+00 E= 3.287524D-01
MO Center= -2.0D-01, 6.1D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.603564 3 C s 130 -32.784574 5 C s
43 16.661802 2 C s 104 -15.990394 4 C pz
133 -13.343700 5 C pz 75 -13.121898 3 C pz
74 12.967564 3 C py 102 10.014990 4 C px
73 8.168273 3 C px 188 7.994076 7 O s
Vector 99 Occ=0.000000D+00 E= 3.389681D-01
MO Center= 3.9D-01, 3.6D-03, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.115961 5 C s 72 -7.376684 3 C s
246 -6.030145 9 O s 161 -5.646826 6 C py
132 5.470239 5 C py 343 -5.343631 14 H s
101 5.180774 4 C s 126 5.117455 5 C s
104 5.039406 4 C pz 219 5.003635 8 C py
Vector 100 Occ=0.000000D+00 E= 3.485198D-01
MO Center= 4.5D-01, -4.0D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.226368 2 C s 159 -16.955462 6 C s
72 -16.248081 3 C s 74 -13.419089 3 C py
219 -11.816562 8 C py 132 -10.737075 5 C py
101 10.392182 4 C s 306 9.699762 11 C py
75 -6.361821 3 C pz 103 5.713232 4 C py
Vector 101 Occ=0.000000D+00 E= 3.579307D-01
MO Center= 5.5D-01, -1.6D-01, 2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -20.101202 3 C s 43 19.982011 2 C s
159 -17.169012 6 C s 103 -11.937826 4 C py
75 -11.144553 3 C pz 101 10.291596 4 C s
161 -10.060293 6 C py 246 -8.599309 9 O s
130 8.026569 5 C s 393 -7.633802 19 H s
Vector 102 Occ=0.000000D+00 E= 3.596323D-01
MO Center= -4.4D-01, 7.0D-02, 8.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.421643 3 C s 130 -23.279005 5 C s
159 21.794340 6 C s 43 -19.074972 2 C s
74 18.528225 3 C py 101 -16.179311 4 C s
306 -10.356232 11 C py 104 -8.438839 4 C pz
275 7.770690 10 C s 393 -6.383608 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634241D-01
MO Center= 1.1D-01, 2.7D-02, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.101933 2 C s 130 -11.440243 5 C s
104 -9.214207 4 C pz 159 -8.195600 6 C s
75 -7.746130 3 C pz 132 -7.783990 5 C py
102 6.018356 4 C px 103 4.967682 4 C py
72 4.648917 3 C s 73 4.523208 3 C px
Vector 104 Occ=0.000000D+00 E= 3.663607D-01
MO Center= -3.1D-02, 1.5D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.587406 2 C s 159 -20.856237 6 C s
75 -12.828303 3 C pz 162 -10.050893 6 C pz
104 -9.896550 4 C pz 72 -9.043850 3 C s
130 -8.643855 5 C s 101 8.484358 4 C s
73 8.007623 3 C px 161 -7.910886 6 C py
Vector 105 Occ=0.000000D+00 E= 3.815496D-01
MO Center= 7.6D-02, 1.2D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.349160 3 C s 130 -22.157188 5 C s
43 9.748888 2 C s 104 -9.020463 4 C pz
74 8.192917 3 C py 132 -7.994864 5 C py
75 -7.258043 3 C pz 188 7.228700 7 O s
102 6.009575 4 C px 14 -5.975417 1 O s
Vector 106 Occ=0.000000D+00 E= 3.864306D-01
MO Center= -2.8D-01, 2.6D-01, 7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.479996 3 C s 130 -10.507627 5 C s
104 -5.672301 4 C pz 68 4.895066 3 C s
103 4.145354 4 C py 75 -3.969828 3 C pz
102 3.598010 4 C px 300 -3.412727 11 C s
275 -3.260484 10 C s 132 -3.015108 5 C py
Vector 107 Occ=0.000000D+00 E= 3.933032D-01
MO Center= 3.5D-01, -4.3D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.049110 3 C s 159 23.156993 6 C s
43 -23.019785 2 C s 101 -16.145275 4 C s
130 -13.922413 5 C s 74 13.382027 3 C py
219 9.704955 8 C py 275 9.537037 10 C s
75 8.620228 3 C pz 306 -6.993411 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292102D-01
MO Center= -2.2D-01, -5.8D-01, -2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.951514 5 C s 72 -12.040057 3 C s
75 11.931906 3 C pz 43 -10.759331 2 C s
104 8.264297 4 C pz 159 8.181959 6 C s
73 -7.274988 3 C px 133 6.645174 5 C pz
300 6.190491 11 C s 102 -5.416166 4 C px
Vector 109 Occ=0.000000D+00 E= 4.386421D-01
MO Center= -3.8D-02, -8.4D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.517166 2 C s 159 -6.755446 6 C s
72 -6.283885 3 C s 306 -4.938076 11 C py
300 4.662470 11 C s 39 -4.558680 2 C s
219 3.910143 8 C py 75 -3.765940 3 C pz
188 3.428696 7 O s 45 -3.287047 2 C py
Vector 110 Occ=0.000000D+00 E= 4.481390D-01
MO Center= 3.2D-01, -1.3D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.699425 2 C s 159 -28.567877 6 C s
75 -21.189334 3 C pz 101 15.451229 4 C s
72 -13.875436 3 C s 73 12.553411 3 C px
74 -10.165347 3 C py 188 9.157455 7 O s
132 -8.834360 5 C py 133 -8.529755 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606867D-01
MO Center= 4.3D-02, 1.2D+00, 3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.346881 5 C s 72 -12.280082 3 C s
75 7.581397 3 C pz 104 5.913074 4 C pz
132 4.744774 5 C py 213 4.614920 8 C s
73 -4.582302 3 C px 14 -4.487809 1 O s
43 -4.380282 2 C s 219 -4.280415 8 C py
Vector 112 Occ=0.000000D+00 E= 4.665362D-01
MO Center= 7.5D-02, -1.9D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.961044 2 C s 300 6.829481 11 C s
159 -5.759300 6 C s 155 -5.232742 6 C s
188 5.154226 7 O s 97 -4.478879 4 C s
162 4.418209 6 C pz 213 -4.028701 8 C s
130 -3.011117 5 C s 75 -2.906779 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802275D-01
MO Center= -4.9D-01, 9.2D-01, 6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.317442 3 C s 43 -15.872329 2 C s
159 13.009107 6 C s 130 -10.150192 5 C s
39 -7.389120 2 C s 101 -7.158947 4 C s
14 5.279462 1 O s 126 5.098399 5 C s
74 4.886052 3 C py 188 -4.869737 7 O s
Vector 114 Occ=0.000000D+00 E= 4.845268D-01
MO Center= 1.1D-01, 6.4D-01, -1.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -4.662211 8 C py 43 4.483923 2 C s
300 4.318268 11 C s 126 4.280302 5 C s
97 -3.891289 4 C s 75 -3.663629 3 C pz
271 -3.375070 10 C s 275 -3.130018 10 C s
130 -3.044661 5 C s 220 -2.957035 8 C pz
Vector 115 Occ=0.000000D+00 E= 5.044084D-01
MO Center= -2.2D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.634613 4 C s 75 12.442747 3 C pz
130 12.045301 5 C s 43 -9.694201 2 C s
126 -8.308838 5 C s 159 8.140842 6 C s
73 -7.869041 3 C px 132 7.307074 5 C py
300 6.890253 11 C s 72 -6.015001 3 C s
center of mass
--------------
x = 0.06033758 y = 0.06975429 z = 0.08766795
moments of inertia (a.u.)
------------------
2953.066479931075 380.842237731291 676.345665008585
380.842237731291 1630.483887613164 -894.442149130068
676.345665008585 -894.442149130068 2142.253043465719
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.635722 -2.601267 -2.601267 5.838256
1 0 1 0 -0.870323 -0.698706 -0.698706 0.527088
1 0 0 1 -1.520861 -1.890411 -1.890411 2.259962
2 2 0 0 -47.687549 -135.739963 -135.739963 223.792378
2 1 1 0 5.441449 98.058265 98.058265 -190.675081
2 1 0 1 -1.880626 181.085870 181.085870 -364.052366
2 0 2 0 -51.876899 -500.516037 -500.516037 949.155175
2 0 1 1 -6.304807 -239.713704 -239.713704 473.122602
2 0 0 2 -46.183448 -355.880526 -355.880526 665.577605
Line search:
step= 1.00 grad=-3.1D-06 hess= 7.3D-07 energy= -535.491343 mode=accept
new step= 1.00 predicted energy= -535.491343
--------
Step 17
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33282403 2.73816442 2.51230372
2 C 6.0000 -1.22206309 1.55793439 2.26149316
3 C 6.0000 -0.52181349 1.00548375 1.08923402
4 C 6.0000 0.08828660 1.84209103 0.15072458
5 C 6.0000 0.74096256 1.28066966 -0.92755112
6 C 6.0000 0.80634309 -0.10571828 -1.10041493
7 O 8.0000 1.50028611 -0.65013219 -2.14582338
8 C 6.0000 0.17381401 -0.95707173 -0.17741097
9 O 8.0000 0.16605341 -2.32003388 -0.20503518
10 C 6.0000 0.25557490 -3.04381334 -1.43753178
11 C 6.0000 -0.47303252 -0.37487649 0.90876970
12 H 1.0000 -1.66400247 0.79775490 2.93589011
13 H 1.0000 0.04504471 2.91281824 0.28556384
14 H 1.0000 1.23206438 1.91413771 -1.65757575
15 H 1.0000 1.87066025 0.05730464 -2.68252372
16 H 1.0000 0.02985561 -4.07349813 -1.17441598
17 H 1.0000 1.24851456 -2.98138962 -1.87241800
18 H 1.0000 -0.48225216 -2.68273130 -2.15523477
19 H 1.0000 -0.94696895 -1.03765414 1.62119732
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3446541756
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.8382561948 0.5270879179 2.2599617535
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.26978E-07
Largest S eigenvalue : 8.40290E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.27D-07 1.60D-06 3.52D-06 6.01D-06 8.40D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1099.6
Time prior to 1st pass: 1099.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913425916 -1.12D+03 1.43D-06 1.30D-07 1104.6
d= 0,ls=0.0,diis 2 -535.4913425472 4.45D-08 9.77D-07 5.22D-07 1109.6
Total DFT energy = -535.491342547178
One electron energy = -1881.024297874044
Coulomb energy = 836.426703837774
Exchange-Corr. energy = -72.238402686485
Nuclear repulsion energy = 581.344654175576
Numeric. integr. density = 79.999989256480
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019331D+01
MO Center= -2.6D-01, 1.4D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.427274 3 C s 88 -0.367864 4 C s
60 0.342170 3 C s 89 -0.294643 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097657D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467124 7 O s 184 0.319959 7 O s
238 0.182315 9 O s 176 -0.158522 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071029D+00
MO Center= 3.6D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469899 9 O s 242 0.325586 9 O s
180 -0.200555 7 O s 184 -0.163111 7 O s
213 0.158466 8 C s 234 -0.158679 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046780D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483219 1 O s 10 0.315321 1 O s
35 0.215116 2 C s 2 -0.164865 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780731D-01
MO Center= 8.3D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221749 3 C s 296 0.216822 11 C s
93 0.209544 4 C s 122 0.198399 5 C s
151 0.173752 6 C s 209 0.172778 8 C s
Vector 16 Occ=2.000000D+00 E=-7.805058D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.261002 8 C s 93 -0.237089 4 C s
122 -0.200646 5 C s 267 -0.193044 10 C s
296 0.175701 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783821D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270195 3 C s 151 -0.249478 6 C s
122 -0.212131 5 C s 296 0.177362 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112078D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.331978 10 C s 93 -0.170323 4 C s
151 0.157054 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671615D-01
MO Center= 6.7D-02, -7.7D-02, 9.7D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218381 11 C s 35 0.201526 2 C s
151 0.174281 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445759D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229606 4 C s 35 -0.188879 2 C s
122 -0.188048 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805255D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223854 2 C s 209 0.171540 8 C s
Vector 22 Occ=2.000000D+00 E=-5.746055D-01
MO Center= 6.8D-01, -4.8D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.193994 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342958D-01
MO Center= -9.3D-02, 8.5D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121730 9 O py 38 0.120162 2 C pz
321 0.111011 12 H s 96 -0.109605 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088252D-01
MO Center= -1.4D-02, -5.1D-01, 5.2D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163154 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911962D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191815 3 C s 130 -0.155020 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815111D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181248 9 O px 268 0.181021 10 C px
243 0.156741 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594350D-01
MO Center= -3.9D-02, 7.0D-01, 2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139052 6 C s 299 0.137395 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501979D-01
MO Center= -1.1D-01, 3.8D-01, 3.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127207 7 O py 298 0.120024 11 C py
8 0.116560 1 O py 391 -0.116341 19 H s
Vector 29 Occ=2.000000D+00 E=-4.448557D-01
MO Center= 3.9D-02, -7.3D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.142480 10 C py
Vector 30 Occ=2.000000D+00 E=-4.343995D-01
MO Center= 4.7D-01, -3.5D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192131 7 O px 185 0.168052 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216074D-01
MO Center= -7.7D-02, 1.2D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190370 1 O py 72 -0.180027 3 C s
182 -0.164342 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065658D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.218908 1 O px 36 0.187933 2 C px
11 0.181791 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957193D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194037 7 O py 186 0.159898 7 O py
96 -0.150871 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857359D-01
MO Center= 2.9D-03, 2.4D-01, 2.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183647 4 C py 66 -0.155000 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702669D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.147308 7 O px 185 0.136819 7 O px
239 -0.133090 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437717D-01
MO Center= 1.2D-01, -6.5D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.190423 9 O pz 245 0.176392 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.267407D-01
MO Center= 2.1D-01, -1.0D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252460 9 O px 243 0.238502 9 O px
235 0.173874 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660865D-01
MO Center= 7.3D-02, 4.8D-01, 8.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189064 5 C px 297 -0.178811 11 C px
127 0.167383 5 C px 301 -0.156340 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620050D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.324932 1 O pz 13 0.302682 1 O pz
5 0.224984 1 O pz 43 0.203890 2 C s
7 -0.180613 1 O px 11 -0.168314 1 O px
322 -0.164706 12 H s
Vector 40 Occ=2.000000D+00 E=-2.357749D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207373 9 O px 243 0.203655 9 O px
210 -0.161948 8 C px 214 -0.157269 8 C px
Vector 41 Occ=0.000000D+00 E=-6.737525D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274375 2 C px 156 0.208914 6 C px
11 -0.201554 1 O px 36 0.202339 2 C px
102 -0.187754 4 C px 7 -0.186170 1 O px
73 0.187034 3 C px 42 0.167016 2 C pz
152 0.156466 6 C px 158 0.152788 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.004093D-02
MO Center= 1.6D-01, 4.5D-01, -5.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.526432 8 C py 305 -0.477778 11 C px
275 0.466607 10 C s 131 -0.419443 5 C px
220 0.419308 8 C pz 102 0.346138 4 C px
218 0.343778 8 C px 133 -0.317517 5 C pz
307 -0.313080 11 C pz 127 -0.279975 5 C px
Vector 43 Occ=0.000000D+00 E=-2.469547D-02
MO Center= 1.9D+00, 4.3D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.720247 14 H s 275 -1.542938 10 C s
43 -1.106536 2 C s 353 1.088879 15 H s
133 1.075776 5 C pz 75 0.917412 3 C pz
131 -0.785760 5 C px 219 -0.690248 8 C py
383 0.569257 18 H s 132 -0.563355 5 C py
Vector 44 Occ=0.000000D+00 E=-3.145365D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.217467 10 C s 43 1.853129 2 C s
393 -1.617544 19 H s 383 -1.485777 18 H s
130 -1.383600 5 C s 363 -1.387470 16 H s
343 1.121837 14 H s 75 -1.080587 3 C pz
306 -1.051671 11 C py 307 1.048718 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.517951D-03
MO Center= -3.5D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.500576 3 C s 343 -2.389676 14 H s
43 2.345556 2 C s 133 -2.062328 5 C pz
393 -2.000153 19 H s 323 -1.959086 12 H s
75 -1.685968 3 C pz 130 -1.420633 5 C s
306 -1.375974 11 C py 131 1.354742 5 C px
Vector 46 Occ=0.000000D+00 E= 1.496153D-02
MO Center= -1.8D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.267370 5 C s 275 2.242336 10 C s
333 -2.213232 13 H s 393 2.083029 19 H s
43 -1.906559 2 C s 343 -1.684403 14 H s
72 -1.623691 3 C s 306 1.550142 11 C py
103 1.478211 4 C py 383 -1.238502 18 H s
Vector 47 Occ=0.000000D+00 E= 2.310883D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.544327 3 C s 130 -2.450502 5 C s
383 -2.387488 18 H s 363 2.169259 16 H s
275 -1.729788 10 C s 373 1.552987 17 H s
219 -1.230208 8 C py 75 -1.173962 3 C pz
102 0.969717 4 C px 104 -0.925320 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730477D-02
MO Center= -3.1D-01, -1.6D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.468959 3 C s 130 -5.226254 5 C s
323 2.892349 12 H s 43 -2.500506 2 C s
104 -2.440768 4 C pz 101 -2.181354 4 C s
393 -1.822322 19 H s 162 1.806085 6 C pz
74 1.417674 3 C py 159 1.423649 6 C s
Vector 49 Occ=0.000000D+00 E= 2.930980D-02
MO Center= 1.8D-01, -8.7D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.195717 5 C s 43 2.970560 2 C s
363 2.966739 16 H s 333 -2.732798 13 H s
103 2.710546 4 C py 275 2.572496 10 C s
159 -2.328051 6 C s 277 1.909311 10 C py
75 -1.793123 3 C pz 393 1.797613 19 H s
Vector 50 Occ=0.000000D+00 E= 3.756084D-02
MO Center= -6.9D-02, -6.5D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.190043 2 C s 159 -2.372980 6 C s
383 2.380576 18 H s 75 -2.006500 3 C pz
373 -1.964568 17 H s 333 -1.751535 13 H s
72 -1.591331 3 C s 101 1.479320 4 C s
132 -1.232697 5 C py 103 1.218863 4 C py
Vector 51 Occ=0.000000D+00 E= 4.846365D-02
MO Center= -7.3D-02, -2.3D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.047247 3 C s 343 -3.573873 14 H s
393 -3.447801 19 H s 130 -3.277988 5 C s
363 3.170882 16 H s 373 -2.777981 17 H s
333 2.700673 13 H s 133 -2.462686 5 C pz
307 2.114269 11 C pz 103 -2.019598 4 C py
Vector 52 Occ=0.000000D+00 E= 5.665735D-02
MO Center= 1.0D-01, 5.0D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.111606 14 H s 333 -4.251672 13 H s
132 -3.712289 5 C py 219 -3.003565 8 C py
101 2.736941 4 C s 103 2.726295 4 C py
393 -2.722609 19 H s 323 2.662540 12 H s
74 -2.205621 3 C py 353 -2.169699 15 H s
Vector 53 Occ=0.000000D+00 E= 6.025206D-02
MO Center= -1.1D-02, 3.8D-01, 9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.809428 3 C s 130 -4.494336 5 C s
343 3.194107 14 H s 393 -2.939371 19 H s
333 -2.387185 13 H s 104 -2.357179 4 C pz
323 2.208466 12 H s 73 2.152300 3 C px
373 2.032701 17 H s 103 2.008780 4 C py
Vector 54 Occ=0.000000D+00 E= 6.688216D-02
MO Center= 5.4D-01, -6.6D-02, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.217962 3 C s 43 -8.095008 2 C s
130 -6.165198 5 C s 101 -5.808040 4 C s
159 5.682114 6 C s 74 3.631714 3 C py
161 2.396334 6 C py 275 2.255639 10 C s
73 -1.954534 3 C px 46 1.828463 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.093405D-02
MO Center= -8.2D-01, 3.8D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.657114 3 C s 130 -8.508493 5 C s
101 -3.558783 4 C s 43 -3.358215 2 C s
104 -2.862438 4 C pz 75 -2.696253 3 C pz
159 2.474102 6 C s 307 2.380877 11 C pz
393 -2.343316 19 H s 74 2.255648 3 C py
Vector 56 Occ=0.000000D+00 E= 8.434502D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.078370 2 C s 75 -10.969755 3 C pz
159 -9.442316 6 C s 133 -8.561754 5 C pz
73 6.929629 3 C px 101 6.163952 4 C s
343 -5.647085 14 H s 131 5.501799 5 C px
130 -5.004157 5 C s 161 -4.428703 6 C py
Vector 57 Occ=0.000000D+00 E= 8.666890D-02
MO Center= -5.1D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.874835 2 C s 159 -8.935782 6 C s
101 6.562174 4 C s 75 -5.576781 3 C pz
72 -4.783061 3 C s 74 -4.001005 3 C py
333 -3.936630 13 H s 132 -3.902613 5 C py
133 -3.514875 5 C pz 103 3.019583 4 C py
Vector 58 Occ=0.000000D+00 E= 9.604232D-02
MO Center= -2.7D-01, -9.2D-01, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.713053 2 C s 219 6.444376 8 C py
306 -4.173867 11 C py 275 3.887316 10 C s
75 -3.705285 3 C pz 373 3.625819 17 H s
133 -3.394627 5 C pz 383 -3.264158 18 H s
393 -3.136272 19 H s 130 -2.967577 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011112D-01
MO Center= 3.7D-01, -3.7D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.746102 2 C s 219 5.339207 8 C py
159 -3.353713 6 C s 306 -3.109604 11 C py
275 3.085632 10 C s 131 2.968996 5 C px
343 -2.936280 14 H s 160 -2.841185 6 C px
133 -2.715254 5 C pz 75 -2.479026 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054047D-01
MO Center= -1.4D-01, -6.1D-01, -4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.967423 2 C s 75 -9.359556 3 C pz
159 -9.040925 6 C s 133 -7.382378 5 C pz
275 -7.268346 10 C s 393 -6.514946 19 H s
130 -6.086346 5 C s 73 5.662633 3 C px
162 5.131557 6 C pz 101 5.062251 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122846D-01
MO Center= 5.9D-01, 1.1D+00, -7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.116188 2 C s 72 -13.567473 3 C s
159 -12.594503 6 C s 132 -6.269023 5 C py
343 5.764602 14 H s 101 5.530356 4 C s
46 -4.689916 2 C pz 75 -4.665443 3 C pz
74 -4.258260 3 C py 161 -4.063093 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142505D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.837343 3 C s 275 8.833272 10 C s
307 6.264995 11 C pz 393 -6.204720 19 H s
130 -5.387836 5 C s 306 -4.751876 11 C py
305 -4.414951 11 C px 323 -3.768080 12 H s
75 -3.387252 3 C pz 74 3.004369 3 C py
Vector 63 Occ=0.000000D+00 E= 1.189032D-01
MO Center= 3.9D-01, 6.0D-01, -7.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.987859 3 C s 130 -10.298324 5 C s
159 7.430796 6 C s 275 6.842399 10 C s
43 -6.189588 2 C s 101 -5.744534 4 C s
74 5.620872 3 C py 104 -3.857520 4 C pz
103 3.498896 4 C py 343 -3.364956 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259556D-01
MO Center= -1.2D-02, -1.7D+00, -5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.309036 3 C s 130 -14.747655 5 C s
43 -14.614473 2 C s 275 -12.277556 10 C s
159 11.960854 6 C s 219 -8.705546 8 C py
101 -7.300935 4 C s 162 5.936940 6 C pz
74 5.616775 3 C py 307 4.976979 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280199D-01
MO Center= -2.9D-01, -9.0D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.903595 2 C s 159 -9.393257 6 C s
72 -6.284294 3 C s 275 -5.673337 10 C s
101 5.183745 4 C s 75 -4.849803 3 C pz
73 4.281487 3 C px 219 4.302195 8 C py
306 -4.228417 11 C py 161 -3.801505 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314658D-01
MO Center= -2.1D-01, 3.5D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.589644 3 C s 130 -6.333272 5 C s
43 4.474161 2 C s 323 -3.923911 12 H s
104 -3.733525 4 C pz 363 3.416993 16 H s
219 3.354439 8 C py 74 3.237443 3 C py
277 2.888652 10 C py 131 2.639537 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395519D-01
MO Center= -3.6D-02, -8.7D-01, 6.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.234671 16 H s 277 3.982042 10 C py
373 -3.436923 17 H s 275 2.947506 10 C s
305 -2.439784 11 C px 43 -2.374959 2 C s
306 2.329726 11 C py 162 2.003870 6 C pz
74 -1.993186 3 C py 72 1.950478 3 C s
Vector 68 Occ=0.000000D+00 E= 1.406127D-01
MO Center= -5.4D-01, -5.0D-01, 4.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.672941 3 C s 43 -13.292289 2 C s
159 11.837624 6 C s 101 -7.412408 4 C s
74 6.737421 3 C py 130 -6.237099 5 C s
75 5.644946 3 C pz 46 5.332013 2 C pz
161 4.282078 6 C py 220 4.219153 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.455620D-01
MO Center= -5.1D-01, 3.2D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.132318 2 C s 159 -10.490632 6 C s
132 -8.401567 5 C py 73 7.807934 3 C px
104 -7.627040 4 C pz 75 -7.357757 3 C pz
130 -7.263546 5 C s 46 -6.825523 2 C pz
101 6.142875 4 C s 323 6.126014 12 H s
Vector 70 Occ=0.000000D+00 E= 1.492477D-01
MO Center= -2.9D-01, 2.5D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.711692 3 C s 130 -6.446093 5 C s
104 -5.408638 4 C pz 103 -4.937962 4 C py
323 4.933736 12 H s 275 -4.877470 10 C s
101 -4.762947 4 C s 159 4.701819 6 C s
102 4.012234 4 C px 43 -3.962474 2 C s
Vector 71 Occ=0.000000D+00 E= 1.505554D-01
MO Center= 5.0D-01, 1.2D+00, -7.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.056514 2 C s 159 -9.323473 6 C s
103 8.769018 4 C py 333 -8.562291 13 H s
132 -8.470545 5 C py 75 -7.793916 3 C pz
101 7.440938 4 C s 130 -6.678760 5 C s
102 5.954763 4 C px 343 5.650999 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602596D-01
MO Center= 6.3D-02, 5.7D-01, -2.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.505773 14 H s 132 -7.075074 5 C py
162 -5.966195 6 C pz 133 5.896544 5 C pz
72 -5.779295 3 C s 220 4.669060 8 C pz
103 4.540267 4 C py 333 -3.801452 13 H s
353 -3.109392 15 H s 43 2.870109 2 C s
Vector 73 Occ=0.000000D+00 E= 1.640425D-01
MO Center= 3.4D-01, 1.0D-01, 3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.560086 3 C s 130 -19.116508 5 C s
43 -18.610900 2 C s 159 16.012912 6 C s
101 -14.218895 4 C s 74 9.490801 3 C py
104 -7.581726 4 C pz 75 6.918605 3 C pz
161 5.467036 6 C py 219 4.134982 8 C py
Vector 74 Occ=0.000000D+00 E= 1.641558D-01
MO Center= -3.6D-01, -1.4D+00, 3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.289610 3 C s 130 -16.442638 5 C s
393 -9.696846 19 H s 75 -8.777165 3 C pz
104 -8.277772 4 C pz 102 7.084030 4 C px
307 6.762279 11 C pz 323 6.197093 12 H s
363 5.263640 16 H s 74 5.127847 3 C py
Vector 75 Occ=0.000000D+00 E= 1.708433D-01
MO Center= 3.5D-01, -5.8D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.454769 3 C s 130 -5.484851 5 C s
103 5.176562 4 C py 43 -4.442345 2 C s
333 -4.316311 13 H s 306 3.719618 11 C py
307 3.495345 11 C pz 343 3.472995 14 H s
132 -3.252082 5 C py 45 2.924406 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810556D-01
MO Center= -4.7D-01, 4.9D-01, 3.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.542871 2 C s 130 -10.941548 5 C s
72 7.653917 3 C s 75 -7.554142 3 C pz
133 -6.558232 5 C pz 102 6.510219 4 C px
104 -6.143946 4 C pz 159 -5.937835 6 C s
333 5.603616 13 H s 103 -4.632878 4 C py
Vector 77 Occ=0.000000D+00 E= 1.825808D-01
MO Center= 5.5D-01, -9.9D-01, -9.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.980382 5 C s 43 -17.300855 2 C s
104 14.587566 4 C pz 72 -13.488651 3 C s
75 11.441357 3 C pz 159 9.351115 6 C s
132 8.348097 5 C py 73 -7.647864 3 C px
102 -7.132227 4 C px 218 -6.496121 8 C px
Vector 78 Occ=0.000000D+00 E= 1.926594D-01
MO Center= 1.7D-01, 1.5D-01, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.772948 2 C s 72 -17.008622 3 C s
159 -15.037118 6 C s 101 9.014022 4 C s
46 -6.026629 2 C pz 73 5.532645 3 C px
131 5.103575 5 C px 104 -4.560665 4 C pz
74 -4.442721 3 C py 306 -4.272278 11 C py
Vector 79 Occ=0.000000D+00 E= 1.978157D-01
MO Center= -8.1D-02, 8.1D-03, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.354130 2 C s 75 -10.578322 3 C pz
159 -10.540691 6 C s 73 10.051853 3 C px
130 -9.767650 5 C s 161 -8.046801 6 C py
131 7.349871 5 C px 306 -6.562819 11 C py
133 -6.386500 5 C pz 104 -5.377719 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024181D-01
MO Center= 2.5D-01, 8.8D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.703819 3 C s 130 -37.731557 5 C s
104 -16.962892 4 C pz 101 -14.026083 4 C s
74 11.392806 3 C py 159 9.888217 6 C s
102 9.829120 4 C px 43 -8.148729 2 C s
161 6.529841 6 C py 75 -5.731490 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072348D-01
MO Center= 5.5D-01, -9.2D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.215922 3 C s 130 -31.365344 5 C s
133 -14.345236 5 C pz 219 13.622936 8 C py
74 12.686047 3 C py 75 -12.493671 3 C pz
162 10.532949 6 C pz 104 -10.343638 4 C pz
101 -9.914070 4 C s 275 9.381793 10 C s
Vector 82 Occ=0.000000D+00 E= 2.239135D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.470141 2 C s 159 -16.434515 6 C s
72 -11.398331 3 C s 132 -10.187843 5 C py
104 -8.728892 4 C pz 219 -8.742704 8 C py
46 -7.615113 2 C pz 101 6.105312 4 C s
162 6.122741 6 C pz 102 5.924608 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350992D-01
MO Center= 4.0D-01, -4.0D-01, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.278388 3 C s 219 -12.198320 8 C py
275 -11.288339 10 C s 130 -9.645868 5 C s
73 6.694005 3 C px 220 -5.600542 8 C pz
104 -5.257012 4 C pz 75 -4.709157 3 C pz
213 4.491497 8 C s 217 4.289074 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411055D-01
MO Center= 4.5D-02, 1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.209463 5 C s 72 47.189482 3 C s
104 -26.376661 4 C pz 75 -24.204187 3 C pz
43 19.228095 2 C s 102 18.584867 4 C px
133 -15.859578 5 C pz 132 -14.263945 5 C py
73 12.702641 3 C px 103 11.420690 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461076D-01
MO Center= 6.7D-02, -1.2D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.760838 3 C s 130 -15.247247 5 C s
101 -14.430535 4 C s 159 12.850254 6 C s
43 -11.703633 2 C s 275 11.619915 10 C s
74 9.871604 3 C py 219 8.544793 8 C py
104 -7.698617 4 C pz 75 7.077542 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.520202D-01
MO Center= 4.7D-01, -3.7D-02, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.676594 5 C s 72 -21.473462 3 C s
104 12.066084 4 C pz 75 11.716971 3 C pz
73 -10.952693 3 C px 132 10.882298 5 C py
219 10.576018 8 C py 43 -9.846225 2 C s
306 -7.176961 11 C py 133 6.946434 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.574692D-01
MO Center= 2.4D-01, 2.3D-01, 2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.648678 3 C s 130 -17.618013 5 C s
104 -11.272920 4 C pz 219 10.855594 8 C py
306 -8.486663 11 C py 101 -7.421933 4 C s
74 7.254657 3 C py 393 -5.828726 19 H s
275 4.583070 10 C s 102 4.516969 4 C px
Vector 88 Occ=0.000000D+00 E= 2.618164D-01
MO Center= 1.5D-01, 6.7D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.329257 2 C s 72 -44.370475 3 C s
159 -39.786004 6 C s 101 25.472703 4 C s
75 -19.641209 3 C pz 74 -16.245828 3 C py
161 -14.852186 6 C py 73 11.944467 3 C px
130 11.617115 5 C s 162 -10.816580 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670711D-01
MO Center= -3.6D-01, 1.9D-01, 5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.043587 2 C s 159 -40.362973 6 C s
72 -27.696768 3 C s 75 -25.891308 3 C pz
101 23.487504 4 C s 132 -18.740185 5 C py
73 15.304886 3 C px 275 10.164714 10 C s
74 -9.954290 3 C py 104 -9.852436 4 C pz
Vector 90 Occ=0.000000D+00 E= 2.729307D-01
MO Center= -3.0D-01, 5.4D-01, 7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.695783 3 C s 130 -15.447362 5 C s
133 -7.699556 5 C pz 43 -7.416374 2 C s
275 7.359379 10 C s 307 7.282201 11 C pz
162 6.835445 6 C pz 101 -6.225569 4 C s
75 -6.056616 3 C pz 159 5.216852 6 C s
Vector 91 Occ=0.000000D+00 E= 2.770941D-01
MO Center= 7.6D-01, 7.4D-02, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.695695 2 C s 159 -29.591549 6 C s
75 -23.193568 3 C pz 133 -16.504522 5 C pz
73 14.207226 3 C px 130 -13.934031 5 C s
101 13.594053 4 C s 104 -11.986191 4 C pz
131 10.255899 5 C px 161 -8.832797 6 C py
Vector 92 Occ=0.000000D+00 E= 2.873524D-01
MO Center= -3.8D-02, -2.8D-01, -9.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.627990 3 C s 130 -24.862631 5 C s
275 -17.663902 10 C s 104 -13.996142 4 C pz
219 -10.037172 8 C py 102 8.812065 4 C px
132 -8.055760 5 C py 75 -6.982286 3 C pz
133 -6.303203 5 C pz 307 6.266606 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901821D-01
MO Center= -1.4D-01, 3.1D-01, 7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.516643 2 C s 130 -19.930034 5 C s
75 -15.186962 3 C pz 72 14.504921 3 C s
275 -13.626498 10 C s 132 -12.350759 5 C py
104 -12.195850 4 C pz 159 -10.233628 6 C s
73 9.347561 3 C px 102 7.707926 4 C px
Vector 94 Occ=0.000000D+00 E= 2.934588D-01
MO Center= -2.6D-02, 7.6D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.318731 11 C pz 72 10.127607 3 C s
219 -10.133608 8 C py 75 -10.066444 3 C pz
220 -9.998430 8 C pz 130 -8.345938 5 C s
133 -7.475630 5 C pz 162 5.895631 6 C pz
73 5.805457 3 C px 103 -5.495064 4 C py
Vector 95 Occ=0.000000D+00 E= 3.044147D-01
MO Center= -3.2D-02, 6.3D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.556804 5 C s 43 -28.598657 2 C s
72 -26.526167 3 C s 104 25.811891 4 C pz
75 22.801810 3 C pz 132 21.500688 5 C py
159 16.856085 6 C s 102 -16.437014 4 C px
73 -13.712202 3 C px 46 9.611515 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135674D-01
MO Center= -2.9D-01, -1.3D+00, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.893050 3 C s 130 -12.739970 5 C s
43 -11.765257 2 C s 159 9.973924 6 C s
101 -8.513589 4 C s 74 7.411946 3 C py
275 5.591875 10 C s 161 4.992763 6 C py
104 -3.839218 4 C pz 160 -3.845936 6 C px
Vector 97 Occ=0.000000D+00 E= 3.233461D-01
MO Center= -6.2D-02, -4.4D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.446955 3 C s 130 -31.892898 5 C s
43 -22.267341 2 C s 159 20.307272 6 C s
101 -17.500136 4 C s 104 -14.490601 4 C pz
74 13.221564 3 C py 161 9.962373 6 C py
102 9.235956 4 C px 219 -6.590044 8 C py
Vector 98 Occ=0.000000D+00 E= 3.287509D-01
MO Center= -2.0D-01, 6.1D-01, 2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.610063 3 C s 130 -32.788316 5 C s
43 16.659024 2 C s 104 -15.992088 4 C pz
133 -13.344280 5 C pz 75 -13.121660 3 C pz
74 12.968803 3 C py 102 10.016013 4 C px
73 8.168294 3 C px 188 7.993662 7 O s
Vector 99 Occ=0.000000D+00 E= 3.389672D-01
MO Center= 3.9D-01, 3.5D-03, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.123749 5 C s 72 7.389806 3 C s
246 6.030607 9 O s 161 5.648833 6 C py
132 -5.469833 5 C py 343 5.342809 14 H s
101 -5.185183 4 C s 126 -5.118049 5 C s
104 -5.042132 4 C pz 219 -5.003350 8 C py
Vector 100 Occ=0.000000D+00 E= 3.485182D-01
MO Center= 4.5D-01, -4.0D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.224341 2 C s 159 -16.954348 6 C s
72 -16.248487 3 C s 74 -13.419082 3 C py
219 -11.816940 8 C py 132 -10.736336 5 C py
101 10.391869 4 C s 306 9.699516 11 C py
75 -6.361094 3 C pz 103 5.712678 4 C py
Vector 101 Occ=0.000000D+00 E= 3.579281D-01
MO Center= 5.5D-01, -1.6D-01, 2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -20.106565 3 C s 43 19.982103 2 C s
159 -17.170527 6 C s 103 -11.936526 4 C py
75 -11.144267 3 C pz 101 10.293301 4 C s
161 -10.060509 6 C py 246 -8.597671 9 O s
130 8.030249 5 C s 393 -7.632626 19 H s
Vector 102 Occ=0.000000D+00 E= 3.596313D-01
MO Center= -4.5D-01, 7.0D-02, 8.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.421457 3 C s 130 -23.279241 5 C s
159 21.792911 6 C s 43 -19.072676 2 C s
74 18.528056 3 C py 101 -16.178367 4 C s
306 -10.357617 11 C py 104 -8.439207 4 C pz
275 7.770454 10 C s 393 -6.385030 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634216D-01
MO Center= 1.1D-01, 2.7D-02, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.117374 2 C s 130 -11.441433 5 C s
104 -9.217761 4 C pz 159 -8.205974 6 C s
75 -7.750744 3 C pz 132 -7.786326 5 C py
102 6.020423 4 C px 103 4.964908 4 C py
72 4.640610 3 C s 73 4.526000 3 C px
Vector 104 Occ=0.000000D+00 E= 3.663579D-01
MO Center= -3.1D-02, 1.5D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.580454 2 C s 159 -20.853362 6 C s
75 -12.824056 3 C pz 162 -10.049636 6 C pz
104 -9.890592 4 C pz 72 -9.051475 3 C s
130 -8.633941 5 C s 101 8.483433 4 C s
73 8.005230 3 C px 161 -7.910997 6 C py
Vector 105 Occ=0.000000D+00 E= 3.815484D-01
MO Center= 7.6D-02, 1.2D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.349422 3 C s 130 -22.161136 5 C s
43 9.756516 2 C s 104 -9.023759 4 C pz
74 8.192239 3 C py 132 -7.997508 5 C py
75 -7.262415 3 C pz 188 7.228264 7 O s
102 6.011595 4 C px 14 -5.974695 1 O s
Vector 106 Occ=0.000000D+00 E= 3.864304D-01
MO Center= -2.8D-01, 2.6D-01, 7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.473458 3 C s 130 -10.501440 5 C s
104 -5.670159 4 C pz 68 4.895331 3 C s
103 4.142672 4 C py 75 -3.968171 3 C pz
102 3.596504 4 C px 300 -3.412023 11 C s
275 -3.260065 10 C s 132 -3.012473 5 C py
Vector 107 Occ=0.000000D+00 E= 3.933019D-01
MO Center= 3.5D-01, -4.3D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.047823 3 C s 159 23.154913 6 C s
43 -23.016740 2 C s 101 -16.144198 4 C s
130 -13.922833 5 C s 74 13.381986 3 C py
219 9.704540 8 C py 275 9.536475 10 C s
75 8.619191 3 C pz 306 -6.993758 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292120D-01
MO Center= -2.2D-01, -5.7D-01, -2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.951894 5 C s 72 -12.037932 3 C s
75 11.934379 3 C pz 43 -10.764013 2 C s
104 8.265234 4 C pz 159 8.185614 6 C s
73 -7.276470 3 C px 133 6.646280 5 C pz
300 6.190123 11 C s 102 -5.416727 4 C px
Vector 109 Occ=0.000000D+00 E= 4.386441D-01
MO Center= -3.8D-02, -8.4D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.521805 2 C s 159 -6.759432 6 C s
72 -6.286591 3 C s 306 -4.937410 11 C py
300 4.662481 11 C s 39 -4.558663 2 C s
219 3.909565 8 C py 75 -3.768738 3 C pz
188 3.430136 7 O s 45 -3.286950 2 C py
Vector 110 Occ=0.000000D+00 E= 4.481368D-01
MO Center= 3.2D-01, -1.3D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.698278 2 C s 159 -28.567276 6 C s
75 -21.187608 3 C pz 101 15.451350 4 C s
72 -13.878296 3 C s 73 12.552297 3 C px
74 -10.165804 3 C py 188 9.156794 7 O s
132 -8.834034 5 C py 133 -8.528894 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606852D-01
MO Center= 4.3D-02, 1.2D+00, 3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.348603 5 C s 72 -12.281573 3 C s
75 7.582078 3 C pz 104 5.913786 4 C pz
132 4.745106 5 C py 213 4.615931 8 C s
73 -4.582783 3 C px 14 -4.487615 1 O s
43 -4.381177 2 C s 219 -4.280137 8 C py
Vector 112 Occ=0.000000D+00 E= 4.665358D-01
MO Center= 7.5D-02, -1.9D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.961543 2 C s 300 6.829714 11 C s
159 -5.759590 6 C s 155 -5.232105 6 C s
188 5.153414 7 O s 97 -4.479102 4 C s
162 4.417414 6 C pz 213 -4.026940 8 C s
130 -3.009076 5 C s 75 -2.906415 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802281D-01
MO Center= -4.9D-01, 9.2D-01, 6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.316130 3 C s 43 -15.872009 2 C s
159 13.008728 6 C s 130 -10.149647 5 C s
39 -7.389030 2 C s 101 -7.158682 4 C s
14 5.279353 1 O s 126 5.098660 5 C s
74 4.885465 3 C py 188 -4.870008 7 O s
Vector 114 Occ=0.000000D+00 E= 4.845240D-01
MO Center= 1.1D-01, 6.4D-01, -1.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -4.662526 8 C py 43 4.485391 2 C s
300 4.317925 11 C s 126 4.281478 5 C s
97 -3.893344 4 C s 75 -3.665534 3 C pz
271 -3.374396 10 C s 275 -3.129962 10 C s
130 -3.047440 5 C s 220 -2.956988 8 C pz
Vector 115 Occ=0.000000D+00 E= 5.044067D-01
MO Center= -2.2D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.633920 4 C s 75 12.443243 3 C pz
130 12.045361 5 C s 43 -9.694943 2 C s
126 -8.307427 5 C s 159 8.141509 6 C s
73 -7.869291 3 C px 132 7.307004 5 C py
300 6.891254 11 C s 72 -6.014358 3 C s
center of mass
--------------
x = 0.06033758 y = 0.06975429 z = 0.08766795
moments of inertia (a.u.)
------------------
2953.066479931075 380.842237731291 676.345665008585
380.842237731291 1630.483887613164 -894.442149130068
676.345665008585 -894.442149130068 2142.253043465719
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.635390 -2.601433 -2.601433 5.838256
1 0 1 0 -0.870494 -0.698791 -0.698791 0.527088
1 0 0 1 -1.520533 -1.890247 -1.890247 2.259962
2 2 0 0 -47.687606 -135.739992 -135.739992 223.792378
2 1 1 0 5.441709 98.058395 98.058395 -190.675081
2 1 0 1 -1.880537 181.085915 181.085915 -364.052366
2 0 2 0 -51.877361 -500.516268 -500.516268 949.155175
2 0 1 1 -6.304936 -239.713769 -239.713769 473.122602
2 0 0 2 -46.183198 -355.880401 -355.880401 665.577605
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.518672 5.174380 4.747566 0.000009 0.000052 0.000018
2 C -2.309364 2.944069 4.273602 0.000019 -0.000063 -0.000010
3 C -0.986085 1.900089 2.058354 -0.000133 -0.000000 -0.000077
4 C 0.166837 3.481047 0.284828 0.000015 -0.000004 -0.000030
5 C 1.400216 2.420115 -1.752817 0.000037 0.000002 0.000060
6 C 1.523768 -0.199779 -2.079483 -0.000574 0.000009 -0.000377
7 O 2.835130 -1.228572 -4.055018 -0.000022 0.000047 -0.000041
8 C 0.328461 -1.808603 -0.335258 0.001848 -0.000033 0.000401
9 O 0.313795 -4.384228 -0.387460 -0.003213 0.000053 -0.000397
10 C 0.482967 -5.751973 -2.716541 0.001542 -0.000011 0.000129
11 C -0.893902 -0.708414 1.717326 0.000429 0.000009 0.000270
12 H -3.144509 1.507538 5.548028 -0.000018 0.000001 -0.000005
13 H 0.085122 5.504428 0.539637 -0.000013 0.000003 0.000000
14 H 2.328264 3.617196 -3.132364 0.000027 -0.000014 0.000009
15 H 3.535035 0.108290 -5.069235 -0.000052 -0.000022 0.000005
16 H 0.056419 -7.697795 -2.219324 0.000256 -0.000044 0.000059
17 H 2.359350 -5.634009 -3.538357 -0.000070 0.000195 -0.000124
18 H -0.911324 -5.069627 -4.072803 -0.000157 -0.000171 0.000076
19 H -1.789512 -1.960882 3.063619 0.000070 -0.000009 0.000034
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.28 |
----------------------------------------
| WALL | 0.01 | 15.39 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -535.49134255 -2.4D-06 0.00079 0.00013 0.00436 0.01498 1296.3
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 1.21166 0.00005
2 Stretch 2 3 1.47300 -0.00001
3 Stretch 2 12 1.10815 0.00001
4 Stretch 3 4 1.39747 0.00000
5 Stretch 3 11 1.39296 -0.00002
6 Stretch 4 5 1.37980 -0.00002
7 Stretch 4 13 1.08005 0.00000
8 Stretch 5 6 1.39865 -0.00000
9 Stretch 5 14 1.08416 -0.00000
10 Stretch 6 7 1.36778 -0.00002
11 Stretch 6 8 1.40600 -0.00001
12 Stretch 7 15 0.96213 -0.00004
13 Stretch 8 9 1.36326 -0.00001
14 Stretch 8 11 1.39182 -0.00000
15 Stretch 9 10 1.43210 -0.00001
16 Stretch 10 16 1.08648 0.00000
17 Stretch 10 17 1.08580 -0.00000
18 Stretch 10 18 1.09081 -0.00000
19 Stretch 11 19 1.08233 -0.00000
20 Bend 1 2 3 124.99557 -0.00000
21 Bend 1 2 12 120.38221 -0.00000
22 Bend 2 3 4 121.16301 0.00001
23 Bend 2 3 11 119.43319 -0.00001
24 Bend 3 2 12 114.62222 0.00000
25 Bend 3 4 5 119.19217 -0.00000
26 Bend 3 4 13 119.48311 -0.00000
27 Bend 3 11 8 122.13362 0.00001
28 Bend 3 11 19 120.41167 0.00000
29 Bend 4 3 11 119.40284 -0.00000
30 Bend 4 5 6 121.46738 0.00001
31 Bend 4 5 14 120.18118 0.00000
32 Bend 5 4 13 121.32380 0.00001
33 Bend 5 6 7 120.84498 -0.00001
34 Bend 5 6 8 119.87041 -0.00001
35 Bend 6 5 14 118.34467 -0.00001
36 Bend 6 7 15 109.20780 -0.00001
37 Bend 6 8 9 126.48695 0.00006
38 Bend 6 8 11 117.91183 -0.00001
39 Bend 7 6 8 119.27393 0.00002
40 Bend 8 9 10 121.49119 0.00006
41 Bend 8 11 19 117.45464 -0.00001
42 Bend 9 8 11 115.55482 -0.00005
43 Bend 9 10 16 104.92607 -0.00001
44 Bend 9 10 17 111.88884 0.00000
45 Bend 9 10 18 110.89577 0.00002
46 Bend 16 10 17 109.96640 -0.00001
47 Bend 16 10 18 109.42260 0.00001
48 Bend 17 10 18 109.63342 -0.00000
49 Torsion 1 2 3 4 0.09971 -0.00000
50 Torsion 1 2 3 11 -179.54240 -0.00002
51 Torsion 2 3 4 5 179.56972 -0.00000
52 Torsion 2 3 4 13 -0.08630 -0.00001
53 Torsion 2 3 11 8 -179.94962 -0.00000
54 Torsion 2 3 11 19 0.14974 -0.00000
55 Torsion 3 4 5 6 -0.07564 0.00001
56 Torsion 3 4 5 14 -179.11351 -0.00001
57 Torsion 3 11 8 6 0.83472 -0.00001
58 Torsion 3 11 8 9 178.51905 0.00005
59 Torsion 4 3 2 12 -179.87316 -0.00000
60 Torsion 4 3 11 8 0.40190 -0.00002
61 Torsion 4 3 11 19 -179.49874 -0.00002
62 Torsion 4 5 6 7 -177.46488 -0.00005
63 Torsion 4 5 6 8 1.33740 -0.00003
64 Torsion 5 4 3 11 -0.78806 0.00001
65 Torsion 5 6 7 15 -1.22138 -0.00001
66 Torsion 5 6 8 9 -179.08206 -0.00004
67 Torsion 5 6 8 11 -1.68069 0.00003
68 Torsion 6 5 4 13 179.57383 0.00001
69 Torsion 6 8 9 10 -29.33076 0.00079
70 Torsion 6 8 11 19 -179.26185 -0.00000
71 Torsion 7 6 5 14 1.59012 -0.00003
72 Torsion 7 6 8 9 -0.26092 -0.00002
73 Torsion 7 6 8 11 177.14045 0.00005
74 Torsion 8 6 5 14 -179.60760 -0.00001
75 Torsion 8 6 7 15 179.96929 -0.00003
76 Torsion 8 9 10 16 -169.16023 -0.00027
77 Torsion 8 9 10 17 71.63400 -0.00025
78 Torsion 8 9 10 18 -51.11673 -0.00026
79 Torsion 9 8 11 19 -1.57751 0.00006
80 Torsion 10 9 8 11 153.21454 0.00073
81 Torsion 11 3 2 12 0.48473 -0.00002
82 Torsion 11 3 4 13 179.55592 0.00001
83 Torsion 13 4 5 14 0.53596 -0.00000
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.7D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.27257E-07
Largest S eigenvalue : 8.39808E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.27D-07 1.59D-06 3.57D-06 6.00D-06 8.40D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1127.4
Time prior to 1st pass: 1127.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4912365587 -1.12D+03 1.71D-04 6.25D-04 1132.3
d= 0,ls=0.0,diis 2 -535.4913465108 -1.10D-04 1.01D-05 4.90D-06 1137.3
d= 0,ls=0.0,diis 3 -535.4913476437 -1.13D-06 2.35D-06 6.11D-07 1142.2
d= 0,ls=0.0,diis 4 -535.4913476461 -2.34D-09 1.28D-06 6.25D-07 1147.2
Total DFT energy = -535.491347646084
One electron energy = -1881.078752657577
Coulomb energy = 836.453900205230
Exchange-Corr. energy = -72.238357945169
Nuclear repulsion energy = 581.371862751433
Numeric. integr. density = 79.999988325819
Total iterative time = 19.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019330D+01
MO Center= -2.4D-01, 1.4D+00, 6.6D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.415020 3 C s 88 -0.381713 4 C s
60 0.332359 3 C s 89 -0.305736 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097616D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466622 7 O s 184 0.319644 7 O s
238 0.183385 9 O s 176 -0.158356 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071078D+00
MO Center= 3.6D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469463 9 O s 242 0.325383 9 O s
180 -0.201678 7 O s 184 -0.163860 7 O s
213 0.158644 8 C s 234 -0.158539 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046780D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483212 1 O s 10 0.315323 1 O s
35 0.215116 2 C s 2 -0.164863 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780630D-01
MO Center= 8.2D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221781 3 C s 296 0.216853 11 C s
93 0.209495 4 C s 122 0.198349 5 C s
151 0.173706 6 C s 209 0.172827 8 C s
Vector 16 Occ=2.000000D+00 E=-7.805075D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260696 8 C s 93 0.237008 4 C s
122 0.201179 5 C s 267 0.193111 10 C s
296 -0.176090 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783702D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270321 3 C s 151 -0.249539 6 C s
122 -0.211660 5 C s 296 0.176978 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112394D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332275 10 C s 93 -0.170340 4 C s
151 0.156944 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671438D-01
MO Center= 6.7D-02, -7.7D-02, 1.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218430 11 C s 35 0.201563 2 C s
151 0.174259 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445542D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229622 4 C s 35 -0.188821 2 C s
122 -0.188105 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805340D-01
MO Center= -1.6D-01, -2.8D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223743 2 C s 209 0.171388 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745720D-01
MO Center= 6.8D-01, -4.9D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.195003 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342852D-01
MO Center= -9.3D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121718 9 O py 38 0.120430 2 C pz
321 0.111105 12 H s 96 -0.109607 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088250D-01
MO Center= -1.7D-02, -5.1D-01, 6.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163117 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911947D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191248 3 C s 130 -0.154718 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815986D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181401 9 O px 268 0.181324 10 C px
243 0.156827 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594204D-01
MO Center= -3.7D-02, 6.8D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139104 6 C s 299 0.137542 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.500962D-01
MO Center= -1.2D-01, 4.1D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127953 7 O py 298 0.119528 11 C py
8 0.118410 1 O py 391 -0.115821 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449296D-01
MO Center= 3.5D-02, -7.3D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.142514 10 C py 8 -0.129041 1 O py
Vector 30 Occ=2.000000D+00 E=-4.342030D-01
MO Center= 4.9D-01, -3.8D-01, -8.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193632 7 O px 185 0.169306 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216373D-01
MO Center= -8.4D-02, 1.3D-01, 2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191394 1 O py 72 -0.181767 3 C s
182 -0.164576 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065624D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219251 1 O px 36 0.188585 2 C px
11 0.182091 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957294D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194103 7 O py 186 0.159879 7 O py
96 -0.150947 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.856481D-01
MO Center= 4.5D-03, 2.4D-01, 1.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183920 4 C py 66 -0.155238 3 C py
Vector 35 Occ=2.000000D+00 E=-3.704820D-01
MO Center= 1.4D-01, -7.0D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.147288 7 O px 185 0.136836 7 O px
239 -0.132744 9 O px
Vector 36 Occ=2.000000D+00 E=-3.436519D-01
MO Center= 1.2D-01, -6.6D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.190510 9 O pz 245 0.176642 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.269333D-01
MO Center= 2.0D-01, -1.0D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252516 9 O px 243 0.238457 9 O px
235 0.173900 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660692D-01
MO Center= 7.4D-02, 4.8D-01, 8.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189039 5 C px 297 -0.179070 11 C px
127 0.167300 5 C px 301 -0.156510 11 C px
Vector 39 Occ=2.000000D+00 E=-2.619992D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325367 1 O pz 13 0.303079 1 O pz
5 0.225287 1 O pz 43 0.204229 2 C s
7 -0.180016 1 O px 11 -0.167771 1 O px
322 -0.164735 12 H s
Vector 40 Occ=2.000000D+00 E=-2.356957D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207466 9 O px 243 0.203736 9 O px
210 -0.161915 8 C px 214 -0.157552 8 C px
Vector 41 Occ=0.000000D+00 E=-6.736141D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274683 2 C px 156 0.208305 6 C px
11 -0.201824 1 O px 36 0.202637 2 C px
102 -0.189701 4 C px 7 -0.186420 1 O px
73 0.183889 3 C px 42 0.166589 2 C pz
152 0.156388 6 C px 158 0.153498 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.001465D-02
MO Center= 1.5D-01, 4.6D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.520286 8 C py 305 -0.476507 11 C px
275 0.457205 10 C s 131 -0.435748 5 C px
220 0.426327 8 C pz 218 0.340038 8 C px
102 0.336790 4 C px 307 -0.316119 11 C pz
133 -0.294287 5 C pz 127 -0.280619 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471797D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -1.717893 14 H s 275 1.570801 10 C s
43 1.115963 2 C s 353 -1.088911 15 H s
133 -1.077488 5 C pz 75 -0.918210 3 C pz
131 0.778981 5 C px 219 0.704893 8 C py
383 -0.579037 18 H s 132 0.566277 5 C py
Vector 44 Occ=0.000000D+00 E=-3.130448D-03
MO Center= -1.7D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.234694 10 C s 43 1.869764 2 C s
393 -1.615910 19 H s 383 -1.484134 18 H s
363 -1.389253 16 H s 130 -1.373857 5 C s
343 1.136167 14 H s 75 -1.081168 3 C pz
306 -1.055046 11 C py 307 1.047327 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.517346D-03
MO Center= -3.5D-01, 5.6D-01, 7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.484366 3 C s 343 -2.388048 14 H s
43 2.351754 2 C s 133 -2.052989 5 C pz
393 -2.005386 19 H s 323 -1.962729 12 H s
75 -1.684169 3 C pz 130 -1.406284 5 C s
306 -1.386922 11 C py 131 1.349253 5 C px
Vector 46 Occ=0.000000D+00 E= 1.499807D-02
MO Center= 4.2D-03, 3.2D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.279962 5 C s 275 2.251229 10 C s
333 -2.217976 13 H s 393 2.079292 19 H s
43 -1.895053 2 C s 343 -1.674526 14 H s
72 -1.644552 3 C s 306 1.547305 11 C py
103 1.477116 4 C py 383 -1.238101 18 H s
Vector 47 Occ=0.000000D+00 E= 2.309776D-02
MO Center= -1.2D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.437011 3 C s 383 -2.391702 18 H s
130 -2.351606 5 C s 363 2.129440 16 H s
275 -1.696046 10 C s 373 1.571154 17 H s
219 -1.197760 8 C py 75 -1.127065 3 C pz
102 0.935222 4 C px 104 -0.881094 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.728366D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.528693 3 C s 130 -5.262038 5 C s
323 2.868294 12 H s 43 -2.500706 2 C s
104 -2.440096 4 C pz 101 -2.194249 4 C s
162 1.838416 6 C pz 393 -1.778264 19 H s
74 1.417929 3 C py 159 1.406008 6 C s
Vector 49 Occ=0.000000D+00 E= 2.917289D-02
MO Center= 1.6D-01, -9.5D-01, -1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.116238 5 C s 363 3.019657 16 H s
43 2.937857 2 C s 333 -2.714465 13 H s
103 2.695492 4 C py 275 2.616796 10 C s
159 -2.293536 6 C s 277 1.950380 10 C py
393 1.826907 19 H s 373 -1.806419 17 H s
Vector 50 Occ=0.000000D+00 E= 3.758197D-02
MO Center= -4.4D-02, -6.7D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.080145 2 C s 383 2.362514 18 H s
159 -2.297450 6 C s 373 -2.019763 17 H s
75 -1.997150 3 C pz 333 -1.694464 13 H s
72 -1.464042 3 C s 101 1.412332 4 C s
132 -1.203517 5 C py 103 1.182644 4 C py
Vector 51 Occ=0.000000D+00 E= 4.831680D-02
MO Center= -9.0D-02, -1.7D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.140049 3 C s 343 -3.645777 14 H s
393 -3.423278 19 H s 130 -3.225536 5 C s
363 3.191921 16 H s 333 2.784339 13 H s
373 -2.736569 17 H s 133 -2.441157 5 C pz
307 2.100546 11 C pz 103 -2.073987 4 C py
Vector 52 Occ=0.000000D+00 E= 5.674057D-02
MO Center= 1.0D-01, 4.9D-01, 2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.104500 14 H s 333 -4.257207 13 H s
132 -3.759325 5 C py 219 -3.010707 8 C py
393 -2.793543 19 H s 101 2.768217 4 C s
103 2.738675 4 C py 323 2.697361 12 H s
74 -2.217484 3 C py 353 -2.190651 15 H s
Vector 53 Occ=0.000000D+00 E= 6.014731D-02
MO Center= -2.5D-02, 3.7D-01, 9.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.834963 3 C s 130 -4.541306 5 C s
343 3.124497 14 H s 393 -2.946611 19 H s
104 -2.391256 4 C pz 333 -2.353972 13 H s
73 2.214279 3 C px 323 2.205069 12 H s
373 2.035016 17 H s 103 1.983213 4 C py
Vector 54 Occ=0.000000D+00 E= 6.682730D-02
MO Center= 5.3D-01, -9.6D-02, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.517878 3 C s 43 -8.196796 2 C s
130 -6.293627 5 C s 101 -5.851292 4 C s
159 5.746407 6 C s 74 3.647783 3 C py
161 2.372619 6 C py 275 2.212179 10 C s
73 -1.906605 3 C px 46 1.842498 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.111115D-02
MO Center= -8.1D-01, 5.6D-02, -4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.453412 3 C s 130 -8.377866 5 C s
101 -3.467755 4 C s 43 -3.159659 2 C s
104 -2.843148 4 C pz 75 -2.718323 3 C pz
159 2.322173 6 C s 307 2.326155 11 C pz
393 -2.297969 19 H s 102 2.198409 4 C px
Vector 56 Occ=0.000000D+00 E= 8.429717D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.552194 2 C s 75 -11.170437 3 C pz
159 -9.753056 6 C s 133 -8.626555 5 C pz
73 7.038195 3 C px 101 6.347299 4 C s
343 -5.654919 14 H s 131 5.562943 5 C px
130 -5.038465 5 C s 161 -4.450183 6 C py
Vector 57 Occ=0.000000D+00 E= 8.664616D-02
MO Center= -8.3D-02, 1.0D+00, 5.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.625807 2 C s 159 -8.775805 6 C s
101 6.419680 4 C s 75 -5.426630 3 C pz
72 -4.752780 3 C s 74 -3.956023 3 C py
333 -3.947307 13 H s 132 -3.830126 5 C py
133 -3.371701 5 C pz 103 3.013262 4 C py
Vector 58 Occ=0.000000D+00 E= 9.586433D-02
MO Center= -2.8D-01, -9.2D-01, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.562443 2 C s 219 6.352159 8 C py
306 -4.158226 11 C py 275 3.797368 10 C s
75 -3.685417 3 C pz 373 3.598254 17 H s
133 -3.400805 5 C pz 383 -3.261517 18 H s
393 -3.169937 19 H s 130 -2.974264 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011455D-01
MO Center= 3.8D-01, -3.6D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.892551 2 C s 219 5.446210 8 C py
159 -3.434320 6 C s 306 -3.208592 11 C py
275 3.143133 10 C s 131 2.933100 5 C px
343 -2.901828 14 H s 160 -2.804816 6 C px
133 -2.652482 5 C pz 75 -2.468770 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.056389D-01
MO Center= -1.3D-01, -6.3D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.137420 2 C s 75 -9.575094 3 C pz
159 -9.139708 6 C s 275 -7.540115 10 C s
133 -7.476757 5 C pz 393 -6.559694 19 H s
130 -6.450355 5 C s 73 5.798992 3 C px
162 5.187369 6 C pz 101 5.080326 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122820D-01
MO Center= 5.9D-01, 1.0D+00, -8.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.104948 2 C s 72 -13.335913 3 C s
159 -12.483741 6 C s 132 -6.222675 5 C py
343 5.748369 14 H s 101 5.479447 4 C s
75 -4.769010 3 C pz 46 -4.603767 2 C pz
74 -4.176748 3 C py 161 -4.062141 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142305D-01
MO Center= -9.5D-01, -1.6D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.069173 3 C s 275 8.947625 10 C s
307 6.203087 11 C pz 393 -6.097418 19 H s
130 -5.212871 5 C s 306 -4.702078 11 C py
305 -4.363278 11 C px 323 -3.829322 12 H s
75 -3.155709 3 C pz 74 3.105476 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188538D-01
MO Center= 4.0D-01, 6.1D-01, -1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.670397 3 C s 130 -9.927081 5 C s
159 7.481155 6 C s 275 7.238469 10 C s
43 -6.373546 2 C s 101 -5.793578 4 C s
74 5.550694 3 C py 104 -3.688269 4 C pz
103 3.509860 4 C py 343 -3.351482 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259234D-01
MO Center= -3.1D-02, -1.6D+00, -5.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.819725 3 C s 43 -15.521365 2 C s
130 -14.579527 5 C s 159 12.543974 6 C s
275 -11.911404 10 C s 219 -8.832212 8 C py
101 -7.615312 4 C s 162 5.973867 6 C pz
74 5.649737 3 C py 161 4.950434 6 C py
Vector 65 Occ=0.000000D+00 E= 1.280538D-01
MO Center= -2.7D-01, -9.1D-01, -2.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.308604 2 C s 159 -8.885249 6 C s
275 -5.753662 10 C s 72 -5.341150 3 C s
101 4.803799 4 C s 75 -4.762405 3 C pz
73 4.195403 3 C px 306 -4.208647 11 C py
219 4.155635 8 C py 161 -3.565873 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314660D-01
MO Center= -2.2D-01, 3.3D-01, 3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.359482 3 C s 130 -6.727260 5 C s
43 4.245508 2 C s 323 -3.954886 12 H s
104 -3.862680 4 C pz 74 3.377166 3 C py
363 3.361345 16 H s 219 3.105786 8 C py
131 2.712200 5 C px 277 2.724872 10 C py
Vector 67 Occ=0.000000D+00 E= 1.396098D-01
MO Center= -4.7D-02, -9.7D-01, 6.6D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.550991 16 H s 277 4.136273 10 C py
373 -3.419271 17 H s 275 2.749659 10 C s
74 -2.505629 3 C py 306 2.382211 11 C py
305 -2.317010 11 C px 162 2.194420 6 C pz
383 -2.169536 18 H s 218 1.880683 8 C px
Vector 68 Occ=0.000000D+00 E= 1.405566D-01
MO Center= -5.4D-01, -4.6D-01, 7.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.342376 3 C s 43 -12.977873 2 C s
159 11.425878 6 C s 101 -7.287612 4 C s
74 6.419745 3 C py 130 -6.185344 5 C s
75 5.541175 3 C pz 46 5.139168 2 C pz
220 4.303240 8 C pz 161 4.188517 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455311D-01
MO Center= -5.2D-01, 2.9D-01, 6.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.383490 2 C s 159 -10.615740 6 C s
132 -8.342385 5 C py 73 7.824745 3 C px
104 -7.716600 4 C pz 75 -7.513252 3 C pz
130 -7.425701 5 C s 46 -6.949280 2 C pz
323 6.198983 12 H s 101 6.165845 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492447D-01
MO Center= -3.0D-01, 3.2D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.746210 3 C s 130 -6.135057 5 C s
103 -5.258004 4 C py 104 -5.173974 4 C pz
101 -5.020225 4 C s 159 5.008385 6 C s
323 4.926870 12 H s 275 -4.749755 10 C s
43 -4.578099 2 C s 333 3.963091 13 H s
Vector 71 Occ=0.000000D+00 E= 1.506775D-01
MO Center= 5.2D-01, 1.2D+00, -1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.810282 2 C s 159 -9.099968 6 C s
103 8.691458 4 C py 132 -8.439951 5 C py
333 -8.449771 13 H s 75 -7.720945 3 C pz
101 7.225497 4 C s 130 -6.891063 5 C s
102 6.031488 4 C px 343 5.742984 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602675D-01
MO Center= 3.5D-02, 5.3D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.513074 14 H s 132 -7.115487 5 C py
133 5.867253 5 C pz 162 -5.805513 6 C pz
220 4.824104 8 C pz 103 4.506213 4 C py
72 -4.480774 3 C s 333 -3.733771 13 H s
393 -3.160700 19 H s 353 -3.055679 15 H s
Vector 73 Occ=0.000000D+00 E= 1.638534D-01
MO Center= 3.6D-01, -5.0D-01, 5.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.848311 2 C s 159 -11.357660 6 C s
75 -10.988372 3 C pz 72 -8.525648 3 C s
101 7.470997 4 C s 393 -5.447954 19 H s
133 -5.209320 5 C pz 307 5.170544 11 C pz
44 3.866736 2 C px 46 -3.836582 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.642851D-01
MO Center= -3.3D-01, -7.7D-01, 5.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.376468 3 C s 130 -25.210185 5 C s
101 -12.417457 4 C s 43 -12.096740 2 C s
104 -11.266140 4 C pz 159 11.041433 6 C s
74 10.401001 3 C py 393 -8.149773 19 H s
102 6.454237 4 C px 161 5.458178 6 C py
Vector 75 Occ=0.000000D+00 E= 1.707673D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.084005 3 C s 130 -5.934508 5 C s
103 5.186970 4 C py 43 -4.469622 2 C s
333 -4.272435 13 H s 306 3.733782 11 C py
307 3.472975 11 C pz 343 3.404482 14 H s
132 -3.249389 5 C py 45 2.924079 2 C py
Vector 76 Occ=0.000000D+00 E= 1.811398D-01
MO Center= -4.4D-01, 5.6D-01, 3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.675999 2 C s 130 -10.144638 5 C s
72 7.228973 3 C s 75 -7.015499 3 C pz
133 -6.428907 5 C pz 102 6.174733 4 C px
333 5.798687 13 H s 104 -5.450291 4 C pz
159 -5.422030 6 C s 103 -4.868569 4 C py
Vector 77 Occ=0.000000D+00 E= 1.821892D-01
MO Center= 5.1D-01, -1.0D+00, -9.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.383035 5 C s 43 -18.117252 2 C s
104 14.725587 4 C pz 72 -13.681562 3 C s
75 11.993665 3 C pz 159 9.767454 6 C s
132 8.281507 5 C py 73 -7.641109 3 C px
102 -7.486981 4 C px 218 -6.454955 8 C px
Vector 78 Occ=0.000000D+00 E= 1.928526D-01
MO Center= 1.6D-01, 1.8D-01, -4.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.984113 2 C s 72 -17.838631 3 C s
159 -15.242956 6 C s 101 9.245960 4 C s
46 -6.165864 2 C pz 73 5.385181 3 C px
131 4.979040 5 C px 74 -4.782464 3 C py
130 4.635955 5 C s 104 -4.452025 4 C pz
Vector 79 Occ=0.000000D+00 E= 1.977775D-01
MO Center= -7.6D-02, -4.8D-02, 8.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.252581 2 C s 130 -11.115033 5 C s
75 -10.625503 3 C pz 73 10.217939 3 C px
159 -10.258075 6 C s 161 -7.674909 6 C py
131 7.512709 5 C px 133 -6.483801 5 C pz
306 -6.385296 11 C py 104 -6.119467 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.021877D-01
MO Center= 2.5D-01, 1.1D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.608258 3 C s 130 -36.126701 5 C s
104 -16.382769 4 C pz 101 -13.917790 4 C s
74 10.737960 3 C py 159 10.253476 6 C s
102 9.483957 4 C px 43 -8.977611 2 C s
161 6.918956 6 C py 132 -5.473184 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072064D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.315682 3 C s 130 -32.071127 5 C s
133 -14.433152 5 C pz 219 13.674445 8 C py
74 12.908302 3 C py 75 -12.627450 3 C pz
104 -10.618389 4 C pz 162 10.574175 6 C pz
101 -10.250372 4 C s 275 9.374005 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242959D-01
MO Center= -2.7D-01, -4.1D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.066385 2 C s 159 -16.222901 6 C s
72 -11.756211 3 C s 132 -9.986918 5 C py
219 -8.574643 8 C py 104 -8.411241 4 C pz
46 -7.517610 2 C pz 162 6.148768 6 C pz
101 5.944640 4 C s 102 5.748390 4 C px
Vector 83 Occ=0.000000D+00 E= 2.351569D-01
MO Center= 4.1D-01, -4.1D-01, -3.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.725756 3 C s 219 -12.356284 8 C py
275 -11.537937 10 C s 130 -9.318483 5 C s
73 6.810509 3 C px 220 -5.661078 8 C pz
104 -5.149180 4 C pz 75 -4.815814 3 C pz
213 4.466684 8 C s 217 4.272036 8 C s
Vector 84 Occ=0.000000D+00 E= 2.412600D-01
MO Center= 4.8D-02, 1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.932968 5 C s 72 47.107873 3 C s
104 -26.222822 4 C pz 75 -24.118149 3 C pz
43 19.158868 2 C s 102 18.406017 4 C px
133 -15.750152 5 C pz 132 -14.137974 5 C py
73 12.670435 3 C px 103 11.433941 4 C py
Vector 85 Occ=0.000000D+00 E= 2.459975D-01
MO Center= 6.1D-02, -1.1D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.867779 3 C s 130 -14.838470 5 C s
101 -14.504642 4 C s 159 13.250952 6 C s
43 -12.253194 2 C s 275 11.346594 10 C s
74 9.970357 3 C py 219 8.610235 8 C py
104 -7.448988 4 C pz 75 7.294159 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.518482D-01
MO Center= 4.7D-01, -6.6D-02, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.945709 5 C s 72 -22.676174 3 C s
104 12.682411 4 C pz 75 11.902294 3 C pz
132 11.149571 5 C py 73 -10.934781 3 C px
219 10.185184 8 C py 43 -10.031150 2 C s
133 6.931432 5 C pz 306 -6.836389 11 C py
Vector 87 Occ=0.000000D+00 E= 2.576451D-01
MO Center= 2.2D-01, 2.3D-01, 4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.706598 3 C s 130 -18.473632 5 C s
104 -11.961015 4 C pz 219 10.817253 8 C py
306 -8.631095 11 C py 74 7.121222 3 C py
101 -7.104420 4 C s 393 -5.870623 19 H s
102 4.935115 4 C px 73 4.896697 3 C px
Vector 88 Occ=0.000000D+00 E= 2.618549D-01
MO Center= 1.5D-01, 6.9D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.937931 2 C s 72 -44.397046 3 C s
159 -39.413213 6 C s 101 25.252463 4 C s
75 -19.431113 3 C pz 74 -16.150673 3 C py
161 -14.642244 6 C py 73 11.802843 3 C px
130 11.490772 5 C s 162 -10.924789 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670751D-01
MO Center= -3.5D-01, 1.7D-01, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.676784 2 C s 159 -40.659634 6 C s
72 -27.641159 3 C s 75 -26.299880 3 C pz
101 23.414839 4 C s 132 -18.754198 5 C py
73 15.430689 3 C px 275 10.358943 10 C s
104 -10.111195 4 C pz 74 -9.894282 3 C py
Vector 90 Occ=0.000000D+00 E= 2.728260D-01
MO Center= -2.8D-01, 5.7D-01, 7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.248272 3 C s 130 -16.326473 5 C s
133 -8.063090 5 C pz 275 7.330801 10 C s
307 7.219702 11 C pz 75 -6.696850 3 C pz
162 6.608889 6 C pz 43 -6.407693 2 C s
101 -6.153403 4 C s 104 -5.683910 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.770710D-01
MO Center= 7.4D-01, 5.7D-02, -9.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.129727 2 C s 159 -29.284227 6 C s
75 -22.561898 3 C pz 133 -15.981823 5 C pz
73 13.758293 3 C px 101 13.520546 4 C s
130 -12.848001 5 C s 104 -11.247436 4 C pz
131 9.985780 5 C px 72 -9.346172 3 C s
Vector 92 Occ=0.000000D+00 E= 2.874219D-01
MO Center= -2.5D-02, -2.1D-01, -8.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.845702 3 C s 130 -23.878602 5 C s
275 -17.566351 10 C s 104 -13.445488 4 C pz
219 -10.079328 8 C py 102 8.481604 4 C px
132 -7.629338 5 C py 75 -6.703673 3 C pz
133 -6.322254 5 C pz 307 6.018056 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901734D-01
MO Center= -1.6D-01, 2.8D-01, 7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.652732 2 C s 130 -19.790653 5 C s
75 -15.087083 3 C pz 72 14.256518 3 C s
275 -13.709167 10 C s 132 -12.318922 5 C py
104 -12.002472 4 C pz 159 -10.250411 6 C s
73 9.226235 3 C px 102 7.594921 4 C px
Vector 94 Occ=0.000000D+00 E= 2.936293D-01
MO Center= 5.1D-03, 7.2D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.866123 3 C pz 72 10.747572 3 C s
307 10.514972 11 C pz 219 -10.263009 8 C py
220 -10.308635 8 C pz 130 -9.394411 5 C s
133 -7.800451 5 C pz 73 6.263104 3 C px
104 -6.028332 4 C pz 162 5.950881 6 C pz
Vector 95 Occ=0.000000D+00 E= 3.044516D-01
MO Center= -4.6D-02, 6.3D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.341894 5 C s 43 -28.291893 2 C s
72 -26.505068 3 C s 104 25.604576 4 C pz
75 22.637490 3 C pz 132 21.371665 5 C py
159 16.635222 6 C s 102 -16.305893 4 C px
73 -13.502298 3 C px 46 9.564987 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136879D-01
MO Center= -3.1D-01, -1.3D+00, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.484352 3 C s 43 -12.097210 2 C s
130 -12.060541 5 C s 159 10.112818 6 C s
101 -8.541562 4 C s 74 7.348616 3 C py
275 5.607143 10 C s 161 4.914700 6 C py
160 -3.819342 6 C px 213 -3.671188 8 C s
Vector 97 Occ=0.000000D+00 E= 3.232873D-01
MO Center= -5.6D-02, -4.2D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.982661 3 C s 130 -32.062593 5 C s
43 -22.253587 2 C s 159 20.328762 6 C s
101 -17.589731 4 C s 104 -14.623809 4 C pz
74 13.274023 3 C py 161 10.007219 6 C py
102 9.334761 4 C px 219 -6.634919 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290889D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.863928 3 C s 130 -32.503302 5 C s
43 17.679352 2 C s 104 -15.906934 4 C pz
75 -13.524783 3 C pz 133 -13.508550 5 C pz
74 12.644603 3 C py 102 9.977121 4 C px
73 8.352097 3 C px 131 8.009152 5 C px
Vector 99 Occ=0.000000D+00 E= 3.389212D-01
MO Center= 4.0D-01, 1.4D-02, 9.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.952147 5 C s 72 8.326042 3 C s
246 6.080916 9 O s 161 5.692547 6 C py
132 -5.611535 5 C py 104 -5.530199 4 C pz
101 -5.391312 4 C s 343 5.316190 14 H s
126 -5.156101 5 C s 219 -5.024458 8 C py
Vector 100 Occ=0.000000D+00 E= 3.487852D-01
MO Center= 4.3D-01, -4.0D-01, -9.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.083680 2 C s 159 -16.727132 6 C s
72 -16.236136 3 C s 74 -13.415086 3 C py
219 -11.774003 8 C py 132 -10.583405 5 C py
101 10.429960 4 C s 306 9.777415 11 C py
75 -6.280723 3 C pz 103 5.819946 4 C py
Vector 101 Occ=0.000000D+00 E= 3.577100D-01
MO Center= 5.9D-01, -2.2D-01, -2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -23.936475 3 C s 43 22.468803 2 C s
159 -19.575292 6 C s 101 11.999352 4 C s
75 -11.826305 3 C pz 103 -11.074276 4 C py
161 -10.401079 6 C py 130 9.462944 5 C s
246 -8.377077 9 O s 74 -8.085055 3 C py
Vector 102 Occ=0.000000D+00 E= 3.597873D-01
MO Center= -4.4D-01, 3.8D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.834127 3 C s 130 -22.126106 5 C s
159 20.712084 6 C s 43 -18.013216 2 C s
74 17.976805 3 C py 101 -15.424414 4 C s
306 -10.910530 11 C py 104 -8.144971 4 C pz
275 7.515099 10 C s 393 -7.060971 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634544D-01
MO Center= 9.9D-02, 4.0D-02, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.176748 2 C s 130 -11.907014 5 C s
104 -9.188245 4 C pz 132 -7.859615 5 C py
159 -7.357987 6 C s 75 -7.196530 3 C pz
102 6.024073 4 C px 72 5.635528 3 C s
103 5.431033 4 C py 188 -4.585236 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662501D-01
MO Center= -2.2D-02, 1.3D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.468126 2 C s 159 -20.695011 6 C s
75 -12.828908 3 C pz 162 -10.107203 6 C pz
104 -9.904622 4 C pz 72 -8.947464 3 C s
130 -8.776495 5 C s 101 8.329797 4 C s
73 8.017069 3 C px 161 -7.858188 6 C py
Vector 105 Occ=0.000000D+00 E= 3.811998D-01
MO Center= 8.1D-02, 1.5D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.743247 5 C s 72 21.593072 3 C s
43 10.193572 2 C s 104 -8.794228 4 C pz
74 8.026817 3 C py 132 -8.005409 5 C py
75 -7.277707 3 C pz 188 7.141089 7 O s
14 -6.000273 1 O s 102 5.892195 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864096D-01
MO Center= -2.7D-01, 2.2D-01, 7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.608352 3 C s 130 -11.199843 5 C s
104 -5.896222 4 C pz 68 4.933184 3 C s
103 4.356632 4 C py 75 -3.958322 3 C pz
102 3.727967 4 C px 300 -3.497814 11 C s
275 -3.202781 10 C s 132 -3.087553 5 C py
Vector 107 Occ=0.000000D+00 E= 3.928554D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.429979 3 C s 159 22.912613 6 C s
43 -22.655428 2 C s 101 -16.013327 4 C s
130 -14.180247 5 C s 74 13.390422 3 C py
219 9.507595 8 C py 275 9.350895 10 C s
75 8.439620 3 C pz 306 -6.988188 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292588D-01
MO Center= -2.3D-01, -5.3D-01, 3.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.905182 5 C s 72 -12.206988 3 C s
75 11.819770 3 C pz 43 -10.387229 2 C s
104 8.158475 4 C pz 159 7.967119 6 C s
73 -7.196443 3 C px 133 6.585159 5 C pz
300 6.351728 11 C s 102 -5.336687 4 C px
Vector 109 Occ=0.000000D+00 E= 4.380590D-01
MO Center= -2.4D-02, -8.1D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.590176 2 C s 159 -7.648073 6 C s
72 -6.492744 3 C s 306 -4.745288 11 C py
75 -4.653524 3 C pz 39 -4.583461 2 C s
300 4.327263 11 C s 219 3.907104 8 C py
188 3.622269 7 O s 101 3.339843 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478178D-01
MO Center= 3.1D-01, -2.1D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.857402 2 C s 159 -27.961480 6 C s
75 -20.860538 3 C pz 101 15.033765 4 C s
72 -13.539188 3 C s 73 12.285038 3 C px
74 -10.138968 3 C py 188 8.868079 7 O s
132 -8.592026 5 C py 133 -8.287828 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.607496D-01
MO Center= 3.5D-02, 1.2D+00, 4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.217052 5 C s 72 -12.710599 3 C s
75 7.159549 3 C pz 104 5.765087 4 C pz
14 -4.465606 1 O s 132 4.485099 5 C py
213 4.447761 8 C s 219 -4.453081 8 C py
275 -4.337133 10 C s 73 -4.289050 3 C px
Vector 112 Occ=0.000000D+00 E= 4.666253D-01
MO Center= 8.2D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.356245 2 C s 300 6.693271 11 C s
159 -5.972901 6 C s 155 -5.421505 6 C s
188 5.388075 7 O s 97 -4.554052 4 C s
162 4.537482 6 C pz 213 -4.123706 8 C s
130 -3.953679 5 C s 75 -3.360338 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.804770D-01
MO Center= -4.9D-01, 9.3D-01, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.318657 3 C s 43 -16.018120 2 C s
159 13.081525 6 C s 130 -9.864176 5 C s
39 -7.420876 2 C s 101 -7.093843 4 C s
14 5.316060 1 O s 126 5.097346 5 C s
188 -4.992658 7 O s 219 -4.903502 8 C py
Vector 114 Occ=0.000000D+00 E= 4.842197D-01
MO Center= 1.2D-01, 6.3D-01, -1.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.180292 2 C s 219 -4.629459 8 C py
300 4.370145 11 C s 126 4.198864 5 C s
97 -4.020946 4 C s 75 -3.933063 3 C pz
159 -3.346224 6 C s 271 -3.247723 10 C s
275 -3.201883 10 C s 220 -3.036659 8 C pz
Vector 115 Occ=0.000000D+00 E= 5.045808D-01
MO Center= -2.2D-01, 9.9D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.649979 4 C s 75 12.450250 3 C pz
130 12.077454 5 C s 43 -9.691649 2 C s
126 -8.291630 5 C s 159 8.157425 6 C s
73 -7.851452 3 C px 132 7.310053 5 C py
300 6.893966 11 C s 72 -5.985657 3 C s
center of mass
--------------
x = 0.05979487 y = 0.06946267 z = 0.08816107
moments of inertia (a.u.)
------------------
2953.215073756991 381.441136039124 676.246605767995
381.441136039124 1630.309688165782 -894.549921666515
676.246605767995 -894.549921666515 2141.763933986829
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.632593 -2.583767 -2.583767 5.800127
1 0 1 0 -0.871435 -0.689013 -0.689013 0.506591
1 0 0 1 -1.523210 -1.908830 -1.908830 2.294450
2 2 0 0 -47.734358 -135.619663 -135.619663 223.504969
2 1 1 0 5.430241 98.246959 98.246959 -191.063676
2 1 0 1 -1.860434 181.066847 181.066847 -363.994128
2 0 2 0 -51.884821 -500.475509 -500.475509 949.066197
2 0 1 1 -6.302632 -239.739067 -239.739067 473.175502
2 0 0 2 -46.130924 -355.965809 -355.965809 665.800694
Line search:
step= 1.00 grad=-8.5D-06 hess= 3.4D-06 energy= -535.491348 mode=downhill
new step= 1.25 predicted energy= -535.491348
--------
Step 18
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33297556 2.73858335 2.51217319
2 C 6.0000 -1.22073851 1.55820636 2.26280189
3 C 6.0000 -0.52233528 1.00529837 1.08967804
4 C 6.0000 0.08548352 1.84182303 0.14945676
5 C 6.0000 0.73884720 1.28013371 -0.92818895
6 C 6.0000 0.80502333 -0.10640702 -1.10007966
7 O 8.0000 1.50065433 -0.65146240 -2.14408117
8 C 6.0000 0.17312057 -0.95745720 -0.17650296
9 O 8.0000 0.16369109 -2.32030114 -0.20526582
10 C 6.0000 0.25844343 -3.04279005 -1.43806509
11 C 6.0000 -0.47180018 -0.37514981 0.91082192
12 H 1.0000 -1.65969579 0.79819667 2.93936588
13 H 1.0000 0.04034172 2.91260020 0.28325696
14 H 1.0000 1.22981226 1.91331599 -1.65854960
15 H 1.0000 1.86137621 0.05564540 -2.68775405
16 H 1.0000 0.00926458 -4.06873207 -1.18141081
17 H 1.0000 1.25952079 -2.99793538 -1.85662803
18 H 1.0000 -0.46033452 -2.66633214 -2.16685490
19 H 1.0000 -0.94319568 -1.03779621 1.62506726
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3786121495
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.7907117824 0.5016563083 2.3028844938
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.27329E-07
Largest S eigenvalue : 8.39660E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.27D-07 1.59D-06 3.58D-06 6.00D-06 8.40D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1147.5
Time prior to 1st pass: 1147.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913411593 -1.12D+03 4.20D-05 3.82D-05 1152.5
d= 0,ls=0.0,diis 2 -535.4913478563 -6.70D-06 3.11D-06 4.77D-07 1157.4
d= 0,ls=0.0,diis 3 -535.4913478184 3.79D-08 1.53D-06 1.24D-06 1162.4
Total DFT energy = -535.491347818411
One electron energy = -1881.091115948418
Coulomb energy = 836.459211191662
Exchange-Corr. energy = -72.238055211131
Nuclear repulsion energy = 581.378612149477
Numeric. integr. density = 79.999988173745
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019327D+01
MO Center= -2.5D-01, 1.4D+00, 6.7D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.418937 3 C s 88 -0.377393 4 C s
60 0.335495 3 C s 89 -0.302275 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097610D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466502 7 O s 184 0.319569 7 O s
238 0.183640 9 O s 176 -0.158316 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071092D+00
MO Center= 3.6D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469357 9 O s 242 0.325331 9 O s
180 -0.201947 7 O s 184 -0.164039 7 O s
213 0.158684 8 C s 234 -0.158504 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046791D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483224 1 O s 10 0.315332 1 O s
35 0.215102 2 C s 2 -0.164867 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780519D-01
MO Center= 8.2D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221761 3 C s 296 0.216841 11 C s
93 0.209479 4 C s 122 0.198355 5 C s
151 0.173719 6 C s 209 0.172854 8 C s
Vector 16 Occ=2.000000D+00 E=-7.805063D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260649 8 C s 93 0.236980 4 C s
122 0.201248 5 C s 267 0.193176 10 C s
296 -0.176104 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783579D-01
MO Center= 3.7D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270340 3 C s 151 -0.249538 6 C s
122 -0.211590 5 C s 296 0.176959 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112523D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332349 10 C s 93 -0.170345 4 C s
151 0.156904 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671339D-01
MO Center= 6.7D-02, -7.7D-02, 1.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218434 11 C s 35 0.201563 2 C s
151 0.174245 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445433D-01
MO Center= 7.8D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229643 4 C s 35 -0.188817 2 C s
122 -0.188093 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805340D-01
MO Center= -1.6D-01, -2.8D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223720 2 C s 209 0.171338 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745622D-01
MO Center= 6.8D-01, -4.9D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.195251 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342807D-01
MO Center= -9.3D-02, 8.7D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121735 9 O py 38 0.120488 2 C pz
321 0.111126 12 H s 96 -0.109607 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088230D-01
MO Center= -1.7D-02, -5.1D-01, 6.9D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163073 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911916D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191089 3 C s 130 -0.154639 5 C s
Vector 26 Occ=2.000000D+00 E=-4.816252D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181442 9 O px 268 0.181417 10 C px
243 0.156851 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594157D-01
MO Center= -3.6D-02, 6.8D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139100 6 C s 299 0.137519 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.500719D-01
MO Center= -1.2D-01, 4.2D-01, 3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127973 7 O py 8 0.118947 1 O py
298 0.119411 11 C py 10 0.115229 1 O s
391 -0.115749 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449518D-01
MO Center= 3.4D-02, -7.3D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.142449 10 C py 8 -0.129329 1 O py
Vector 30 Occ=2.000000D+00 E=-4.341584D-01
MO Center= 4.9D-01, -3.9D-01, -8.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.194020 7 O px 185 0.169630 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216477D-01
MO Center= -8.5D-02, 1.3D-01, 2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191601 1 O py 72 -0.182177 3 C s
182 -0.164645 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065616D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219370 1 O px 36 0.188745 2 C px
11 0.182192 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957292D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194141 7 O py 186 0.159895 7 O py
96 -0.150962 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.856223D-01
MO Center= 4.7D-03, 2.4D-01, 1.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183963 4 C py 66 -0.155301 3 C py
Vector 35 Occ=2.000000D+00 E=-3.705365D-01
MO Center= 1.4D-01, -7.0D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.147273 7 O px 185 0.136831 7 O px
239 -0.132670 9 O px
Vector 36 Occ=2.000000D+00 E=-3.436236D-01
MO Center= 1.2D-01, -6.6D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.190533 9 O pz 245 0.176704 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.269808D-01
MO Center= 2.0D-01, -1.0D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252534 9 O px 243 0.238450 9 O px
235 0.173910 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660588D-01
MO Center= 7.3D-02, 4.8D-01, 8.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189027 5 C px 297 -0.179125 11 C px
127 0.167272 5 C px 301 -0.156545 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620061D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325472 1 O pz 13 0.303172 1 O pz
5 0.225360 1 O pz 43 0.204268 2 C s
7 -0.179811 1 O px 11 -0.167582 1 O px
322 -0.164727 12 H s
Vector 40 Occ=2.000000D+00 E=-2.356740D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207487 9 O px 243 0.203754 9 O px
210 -0.161912 8 C px 214 -0.157627 8 C px
Vector 41 Occ=0.000000D+00 E=-6.735430D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274772 2 C px 156 0.208146 6 C px
11 -0.201889 1 O px 36 0.202721 2 C px
102 -0.190157 4 C px 7 -0.186480 1 O px
73 0.183127 3 C px 42 0.166493 2 C pz
152 0.156369 6 C px 158 0.153689 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.000349D-02
MO Center= 1.5D-01, 4.6D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.518746 8 C py 305 -0.476188 11 C px
275 0.454883 10 C s 131 -0.439762 5 C px
220 0.428064 8 C pz 218 0.339058 8 C px
102 0.334516 4 C px 307 -0.316826 11 C pz
133 -0.288575 5 C pz 127 -0.280761 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472357D-02
MO Center= 1.9D+00, 4.1D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -1.717144 14 H s 275 1.577828 10 C s
43 1.118029 2 C s 353 -1.088862 15 H s
133 -1.077785 5 C pz 75 -0.918230 3 C pz
131 0.777209 5 C px 219 0.708537 8 C py
383 -0.581506 18 H s 132 0.566982 5 C py
Vector 44 Occ=0.000000D+00 E=-3.128035D-03
MO Center= -1.6D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.238912 10 C s 43 1.873389 2 C s
393 -1.615141 19 H s 383 -1.483755 18 H s
363 -1.389760 16 H s 130 -1.371284 5 C s
343 1.139926 14 H s 75 -1.081025 3 C pz
306 -1.055553 11 C py 307 1.046786 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.518740D-03
MO Center= -3.6D-01, 5.6D-01, 7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.480777 3 C s 343 -2.387659 14 H s
43 2.353367 2 C s 133 -2.050849 5 C pz
393 -2.006915 19 H s 323 -1.963635 12 H s
75 -1.683899 3 C pz 130 -1.403115 5 C s
306 -1.389763 11 C py 131 1.347969 5 C px
Vector 46 Occ=0.000000D+00 E= 1.500778D-02
MO Center= 5.8D-03, 3.2D-01, -4.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.283642 5 C s 275 2.253338 10 C s
333 -2.219040 13 H s 393 2.078695 19 H s
43 -1.892608 2 C s 343 -1.672241 14 H s
72 -1.650112 3 C s 306 1.546784 11 C py
103 1.476732 4 C py 383 -1.237698 18 H s
Vector 47 Occ=0.000000D+00 E= 2.309570D-02
MO Center= -1.2D-01, -1.4D+00, -8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.408724 3 C s 383 -2.393187 18 H s
130 -2.325891 5 C s 363 2.119212 16 H s
275 -1.687205 10 C s 373 1.575909 17 H s
219 -1.189421 8 C py 75 -1.115207 3 C pz
102 0.926288 4 C px 104 -0.869636 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.727754D-02
MO Center= -3.0D-01, -1.5D+00, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.542927 3 C s 130 -5.269459 5 C s
323 2.862365 12 H s 43 -2.501660 2 C s
104 -2.439221 4 C pz 101 -2.197553 4 C s
162 1.846129 6 C pz 393 -1.767024 19 H s
74 1.417515 3 C py 159 1.402435 6 C s
Vector 49 Occ=0.000000D+00 E= 2.914047D-02
MO Center= 1.6D-01, -9.6D-01, -1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.097045 5 C s 363 3.031987 16 H s
43 2.929555 2 C s 333 -2.710203 13 H s
103 2.691862 4 C py 275 2.627477 10 C s
159 -2.284865 6 C s 277 1.959799 10 C py
393 1.833532 19 H s 373 -1.815503 17 H s
Vector 50 Occ=0.000000D+00 E= 3.758748D-02
MO Center= -3.8D-02, -6.8D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.051769 2 C s 383 2.357564 18 H s
159 -2.278104 6 C s 373 -2.033059 17 H s
75 -1.994395 3 C pz 333 -1.679785 13 H s
72 -1.431690 3 C s 101 1.395459 4 C s
132 -1.196050 5 C py 103 1.173335 4 C py
Vector 51 Occ=0.000000D+00 E= 4.828130D-02
MO Center= -9.4D-02, -1.6D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.162149 3 C s 343 -3.662884 14 H s
393 -3.417654 19 H s 130 -3.212084 5 C s
363 3.196373 16 H s 333 2.804542 13 H s
373 -2.725822 17 H s 133 -2.435619 5 C pz
103 -2.087178 4 C py 307 2.097133 11 C pz
Vector 52 Occ=0.000000D+00 E= 5.676199D-02
MO Center= 1.0D-01, 4.9D-01, 2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.104078 14 H s 333 -4.259730 13 H s
132 -3.771841 5 C py 219 -3.012117 8 C py
393 -2.812259 19 H s 101 2.775898 4 C s
103 2.742624 4 C py 323 2.706885 12 H s
74 -2.220264 3 C py 353 -2.196450 15 H s
Vector 53 Occ=0.000000D+00 E= 6.012304D-02
MO Center= -2.8D-02, 3.7D-01, 9.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.843389 3 C s 130 -4.553213 5 C s
343 3.104798 14 H s 393 -2.946759 19 H s
104 -2.399147 4 C pz 333 -2.343439 13 H s
73 2.228524 3 C px 323 2.202654 12 H s
373 2.035938 17 H s 103 1.975506 4 C py
Vector 54 Occ=0.000000D+00 E= 6.681315D-02
MO Center= 5.3D-01, -1.0D-01, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.587424 3 C s 43 -8.215924 2 C s
130 -6.322934 5 C s 101 -5.859538 4 C s
159 5.758637 6 C s 74 3.649822 3 C py
161 2.366266 6 C py 275 2.201106 10 C s
73 -1.894124 3 C px 46 1.845074 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.115673D-02
MO Center= -8.0D-01, 6.1D-02, -4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.407446 3 C s 130 -8.347409 5 C s
101 -3.449004 4 C s 43 -3.116919 2 C s
104 -2.838022 4 C pz 75 -2.721154 3 C pz
307 2.312798 11 C pz 159 2.289262 6 C s
393 -2.287317 19 H s 102 2.190662 4 C px
Vector 56 Occ=0.000000D+00 E= 8.428584D-02
MO Center= 1.9D+00, 7.0D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.662583 2 C s 75 -11.217351 3 C pz
159 -9.825743 6 C s 133 -8.641048 5 C pz
73 7.063474 3 C px 101 6.389489 4 C s
343 -5.656849 14 H s 131 5.577496 5 C px
130 -5.048697 5 C s 161 -4.454462 6 C py
Vector 57 Occ=0.000000D+00 E= 8.664159D-02
MO Center= -9.1D-02, 1.0D+00, 5.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.566600 2 C s 159 -8.738129 6 C s
101 6.386314 4 C s 75 -5.391734 3 C pz
72 -4.744461 3 C s 74 -3.944749 3 C py
333 -3.949198 13 H s 132 -3.813072 5 C py
133 -3.338773 5 C pz 103 3.011469 4 C py
Vector 58 Occ=0.000000D+00 E= 9.582053D-02
MO Center= -2.8D-01, -9.2D-01, 1.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.522136 2 C s 219 6.328454 8 C py
306 -4.152983 11 C py 275 3.775803 10 C s
75 -3.678601 3 C pz 373 3.591887 17 H s
133 -3.400789 5 C pz 383 -3.261833 18 H s
393 -3.176846 19 H s 130 -2.974738 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011523D-01
MO Center= 3.8D-01, -3.5D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.929006 2 C s 219 5.472536 8 C py
159 -3.454527 6 C s 306 -3.232730 11 C py
275 3.156652 10 C s 131 2.924440 5 C px
343 -2.893529 14 H s 160 -2.795675 6 C px
133 -2.637481 5 C pz 75 -2.466711 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.056958D-01
MO Center= -1.2D-01, -6.4D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.176533 2 C s 75 -9.626796 3 C pz
159 -9.162594 6 C s 275 -7.607524 10 C s
133 -7.500236 5 C pz 130 -6.539642 5 C s
393 -6.569685 19 H s 73 5.831147 3 C px
162 5.200849 6 C pz 101 5.084108 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122812D-01
MO Center= 5.9D-01, 1.0D+00, -8.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.102168 2 C s 72 -13.274218 3 C s
159 -12.455801 6 C s 132 -6.210833 5 C py
343 5.742680 14 H s 101 5.467603 4 C s
75 -4.796037 3 C pz 46 -4.581311 2 C pz
74 -4.154648 3 C py 161 -4.062604 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142271D-01
MO Center= -9.5D-01, -1.6D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.132992 3 C s 275 8.976219 10 C s
307 6.186270 11 C pz 393 -6.069542 19 H s
130 -5.170408 5 C s 306 -4.688825 11 C py
305 -4.349732 11 C px 323 -3.844047 12 H s
74 3.132499 3 C py 75 -3.096602 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.188409D-01
MO Center= 4.0D-01, 6.1D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.586541 3 C s 130 -9.833840 5 C s
159 7.488881 6 C s 275 7.330675 10 C s
43 -6.412784 2 C s 101 -5.802844 4 C s
74 5.531336 3 C py 104 -3.646686 4 C pz
103 3.512664 4 C py 343 -3.348481 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259142D-01
MO Center= -3.6D-02, -1.6D+00, -5.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.940172 3 C s 43 -15.741293 2 C s
130 -14.532876 5 C s 159 12.686005 6 C s
275 -11.817249 10 C s 219 -8.860832 8 C py
101 -7.691184 4 C s 162 5.981591 6 C pz
74 5.656056 3 C py 161 4.989735 6 C py
Vector 65 Occ=0.000000D+00 E= 1.280625D-01
MO Center= -2.6D-01, -9.2D-01, -2.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.155681 2 C s 159 -8.757112 6 C s
275 -5.770863 10 C s 72 -5.107841 3 C s
75 -4.738702 3 C pz 101 4.709870 4 C s
306 -4.203515 11 C py 73 4.172124 3 C px
219 4.118359 8 C py 161 -3.507834 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314685D-01
MO Center= -2.3D-01, 3.2D-01, 4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.541690 3 C s 130 -6.819716 5 C s
43 4.194421 2 C s 323 -3.962620 12 H s
104 -3.892966 4 C pz 74 3.409712 3 C py
363 3.346156 16 H s 219 3.047422 8 C py
131 2.728989 5 C px 277 2.683847 10 C py
Vector 67 Occ=0.000000D+00 E= 1.396235D-01
MO Center= -5.2D-02, -1.0D+00, -1.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.632532 16 H s 277 4.174420 10 C py
373 -3.410067 17 H s 275 2.692070 10 C s
74 -2.640750 3 C py 306 2.395087 11 C py
305 -2.279200 11 C px 162 2.242010 6 C pz
383 -2.230960 18 H s 133 -1.854726 5 C pz
Vector 68 Occ=0.000000D+00 E= 1.405451D-01
MO Center= -5.4D-01, -4.5D-01, 8.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.248242 3 C s 43 -12.896707 2 C s
159 11.316299 6 C s 101 -7.254434 4 C s
74 6.328834 3 C py 130 -6.166855 5 C s
75 5.511400 3 C pz 46 5.089927 2 C pz
220 4.318557 8 C pz 161 4.164673 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455246D-01
MO Center= -5.2D-01, 2.8D-01, 6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.437117 2 C s 159 -10.641955 6 C s
132 -8.325670 5 C py 73 7.826292 3 C px
104 -7.734861 4 C pz 75 -7.547459 3 C pz
130 -7.462897 5 C s 46 -6.975772 2 C pz
323 6.213082 12 H s 101 6.169932 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492454D-01
MO Center= -3.0D-01, 3.4D-01, 1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.746275 3 C s 130 -6.059124 5 C s
103 -5.330510 4 C py 104 -5.118739 4 C pz
101 -5.074493 4 C s 159 5.072284 6 C s
323 4.925436 12 H s 43 -4.711901 2 C s
275 -4.720223 10 C s 333 4.042623 13 H s
Vector 71 Occ=0.000000D+00 E= 1.507099D-01
MO Center= 5.2D-01, 1.2D+00, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.750239 2 C s 159 -9.047853 6 C s
103 8.674111 4 C py 132 -8.433741 5 C py
333 -8.422996 13 H s 75 -7.702281 3 C pz
101 7.175152 4 C s 130 -6.939130 5 C s
102 6.047506 4 C px 343 5.765674 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602695D-01
MO Center= 2.7D-02, 5.2D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.509386 14 H s 132 -7.125123 5 C py
133 5.853864 5 C pz 162 -5.761649 6 C pz
220 4.854993 8 C pz 103 4.495297 4 C py
72 -4.179483 3 C s 333 -3.717528 13 H s
393 -3.277570 19 H s 353 -3.039931 15 H s
Vector 73 Occ=0.000000D+00 E= 1.637888D-01
MO Center= 3.5D-01, -5.3D-01, 4.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.468228 2 C s 159 -11.040393 6 C s
75 -10.976514 3 C pz 72 -7.693634 3 C s
101 7.142520 4 C s 393 -5.606530 19 H s
307 5.294095 11 C pz 133 -5.262258 5 C pz
44 3.817351 2 C px 46 -3.814701 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.643336D-01
MO Center= -3.1D-01, -7.3D-01, 5.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.637740 3 C s 130 -25.238814 5 C s
101 -12.589254 4 C s 43 -12.389336 2 C s
104 -11.266187 4 C pz 159 11.285872 6 C s
74 10.455244 3 C py 393 -8.000130 19 H s
102 6.362169 4 C px 161 5.484263 6 C py
Vector 75 Occ=0.000000D+00 E= 1.707502D-01
MO Center= 3.5D-01, -5.8D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.239480 3 C s 130 -6.045690 5 C s
103 5.189847 4 C py 43 -4.473317 2 C s
333 -4.261726 13 H s 306 3.736664 11 C py
307 3.466016 11 C pz 343 3.386642 14 H s
132 -3.248411 5 C py 45 2.924222 2 C py
Vector 76 Occ=0.000000D+00 E= 1.811583D-01
MO Center= -4.2D-01, 5.7D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.262488 2 C s 130 -9.729006 5 C s
72 6.977153 3 C s 75 -6.748524 3 C pz
133 -6.338251 5 C pz 102 6.008722 4 C px
333 5.860064 13 H s 159 -5.187776 6 C s
104 -5.124709 4 C pz 103 -4.956734 4 C py
Vector 77 Occ=0.000000D+00 E= 1.820952D-01
MO Center= 4.9D-01, -1.0D+00, -9.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.579222 5 C s 43 -18.448056 2 C s
104 14.809495 4 C pz 72 -13.795996 3 C s
75 12.198575 3 C pz 159 9.925299 6 C s
132 8.279294 5 C py 73 -7.657327 3 C px
102 -7.634649 4 C px 131 -6.401197 5 C px
Vector 78 Occ=0.000000D+00 E= 1.929014D-01
MO Center= 1.6D-01, 1.8D-01, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.029796 2 C s 72 -18.051819 3 C s
159 -15.291230 6 C s 101 9.303635 4 C s
46 -6.198631 2 C pz 73 5.346628 3 C px
131 4.946867 5 C px 74 -4.863561 3 C py
130 4.748050 5 C s 104 -4.418971 4 C pz
Vector 79 Occ=0.000000D+00 E= 1.977651D-01
MO Center= -7.4D-02, -6.3D-02, 8.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.201460 2 C s 130 -11.466931 5 C s
75 -10.628637 3 C pz 73 10.253570 3 C px
159 -10.168960 6 C s 131 7.550828 5 C px
161 -7.571851 6 C py 133 -6.503485 5 C pz
104 -6.311096 4 C pz 306 -6.334414 11 C py
Vector 80 Occ=0.000000D+00 E= 2.021325D-01
MO Center= 2.5D-01, 1.2D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.331722 3 C s 130 -35.716001 5 C s
104 -16.228431 4 C pz 101 -13.893363 4 C s
74 10.572767 3 C py 159 10.355211 6 C s
102 9.397919 4 C px 43 -9.200496 2 C s
161 7.020464 6 C py 132 -5.454998 5 C py
Vector 81 Occ=0.000000D+00 E= 2.071989D-01
MO Center= 5.5D-01, -8.9D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.569818 3 C s 130 -32.231254 5 C s
133 -14.451966 5 C pz 219 13.682759 8 C py
74 12.955780 3 C py 75 -12.657390 3 C pz
104 -10.682373 4 C pz 162 10.583730 6 C pz
101 -10.327262 4 C s 102 9.339433 4 C px
Vector 82 Occ=0.000000D+00 E= 2.243933D-01
MO Center= -2.7D-01, -4.1D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.972018 2 C s 159 -16.174258 6 C s
72 -11.840450 3 C s 132 -9.940781 5 C py
219 -8.537526 8 C py 104 -8.337803 4 C pz
46 -7.494187 2 C pz 162 6.153557 6 C pz
101 5.908540 4 C s 102 5.706611 4 C px
Vector 83 Occ=0.000000D+00 E= 2.351687D-01
MO Center= 4.1D-01, -4.1D-01, -6.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.588620 3 C s 219 -12.393531 8 C py
275 -11.596266 10 C s 130 -9.237084 5 C s
73 6.840406 3 C px 220 -5.675490 8 C pz
104 -5.120935 4 C pz 75 -4.843403 3 C pz
213 4.460109 8 C s 217 4.268160 8 C s
Vector 84 Occ=0.000000D+00 E= 2.413009D-01
MO Center= 4.9D-02, 1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.850619 5 C s 72 47.067417 3 C s
104 -26.178485 4 C pz 75 -24.097321 3 C pz
43 19.150346 2 C s 102 18.358024 4 C px
133 -15.722838 5 C pz 132 -14.106409 5 C py
73 12.662441 3 C px 103 11.435632 4 C py
Vector 85 Occ=0.000000D+00 E= 2.459692D-01
MO Center= 6.0D-02, -1.0D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.888431 3 C s 130 -14.723969 5 C s
101 -14.523013 4 C s 159 13.356424 6 C s
43 -12.398504 2 C s 275 11.276470 10 C s
74 9.992872 3 C py 219 8.628199 8 C py
75 7.353085 3 C pz 104 -7.379864 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.518064D-01
MO Center= 4.7D-01, -7.4D-02, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -25.276943 5 C s 72 23.007697 3 C s
104 -12.841273 4 C pz 75 -11.941279 3 C pz
132 -11.210715 5 C py 73 10.925657 3 C px
43 10.054910 2 C s 219 -10.077579 8 C py
133 -6.926815 5 C pz 159 -6.743292 6 C s
Vector 87 Occ=0.000000D+00 E= 2.576876D-01
MO Center= 2.2D-01, 2.4D-01, 5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.699496 3 C s 130 -18.671251 5 C s
104 -12.122979 4 C pz 219 10.814483 8 C py
306 -8.670570 11 C py 74 7.083835 3 C py
101 -7.020395 4 C s 393 -5.881410 19 H s
102 5.034899 4 C px 73 4.998784 3 C px
Vector 88 Occ=0.000000D+00 E= 2.618673D-01
MO Center= 1.4D-01, 6.9D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.847057 2 C s 72 -44.415967 3 C s
159 -39.329860 6 C s 101 25.206382 4 C s
75 -19.380837 3 C pz 74 -16.128700 3 C py
161 -14.592316 6 C py 73 11.769037 3 C px
130 11.464856 5 C s 162 -10.950868 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670792D-01
MO Center= -3.5D-01, 1.7D-01, 5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.809880 2 C s 159 -40.720447 6 C s
72 -27.621091 3 C s 75 -26.392271 3 C pz
101 23.392144 4 C s 132 -18.750477 5 C py
73 15.456044 3 C px 275 10.411925 10 C s
104 -10.169194 4 C pz 74 -9.875205 3 C py
Vector 90 Occ=0.000000D+00 E= 2.728012D-01
MO Center= -2.8D-01, 5.8D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.390736 3 C s 130 -16.526114 5 C s
133 -8.141634 5 C pz 275 7.318280 10 C s
307 7.196866 11 C pz 75 -6.832039 3 C pz
162 6.550434 6 C pz 43 -6.201190 2 C s
101 -6.150256 4 C s 104 -5.821154 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.770662D-01
MO Center= 7.4D-01, 5.3D-02, -9.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.979654 2 C s 159 -29.203168 6 C s
75 -22.402781 3 C pz 133 -15.853033 5 C pz
73 13.646258 3 C px 101 13.502083 4 C s
130 -12.581402 5 C s 104 -11.065535 4 C pz
131 9.918716 5 C px 72 -9.654242 3 C s
Vector 92 Occ=0.000000D+00 E= 2.874407D-01
MO Center= -2.3D-02, -1.9D-01, -8.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.645974 3 C s 130 -23.636834 5 C s
275 -17.535967 10 C s 104 -13.311465 4 C pz
219 -10.085280 8 C py 102 8.401018 4 C px
132 -7.525424 5 C py 75 -6.637024 3 C pz
133 -6.326208 5 C pz 307 5.957026 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901709D-01
MO Center= -1.6D-01, 2.7D-01, 7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.684143 2 C s 130 -19.773819 5 C s
75 -15.072255 3 C pz 72 14.219228 3 C s
275 -13.736113 10 C s 132 -12.313590 5 C py
104 -11.965486 4 C pz 159 -10.255304 6 C s
73 9.202466 3 C px 102 7.573353 4 C px
Vector 94 Occ=0.000000D+00 E= 2.936731D-01
MO Center= 1.2D-02, 7.1D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -11.043221 3 C pz 72 10.872856 3 C s
307 10.553963 11 C pz 220 -10.377857 8 C pz
219 -10.286335 8 C py 130 -9.619332 5 C s
133 -7.871294 5 C pz 73 6.363005 3 C px
104 -6.149862 4 C pz 162 5.960032 6 C pz
Vector 95 Occ=0.000000D+00 E= 3.044599D-01
MO Center= -4.9D-02, 6.2D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.284445 5 C s 43 -28.216486 2 C s
72 -26.494803 3 C s 104 25.550726 4 C pz
75 22.597991 3 C pz 132 21.336305 5 C py
159 16.584363 6 C s 102 -16.272289 4 C px
73 -13.450879 3 C px 46 9.553035 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.137173D-01
MO Center= -3.1D-01, -1.3D+00, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.382446 3 C s 43 -12.173080 2 C s
130 -11.894089 5 C s 159 10.143948 6 C s
101 -8.546438 4 C s 74 7.331674 3 C py
275 5.610054 10 C s 161 4.894062 6 C py
160 -3.812122 6 C px 213 -3.685430 8 C s
Vector 97 Occ=0.000000D+00 E= 3.232758D-01
MO Center= -5.4D-02, -4.2D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 51.107844 3 C s 130 -32.098426 5 C s
43 -22.242853 2 C s 159 20.330076 6 C s
101 -17.608294 4 C s 104 -14.653558 4 C pz
74 13.282117 3 C py 161 10.016466 6 C py
102 9.357249 4 C px 219 -6.647581 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291685D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.666674 3 C s 130 -32.422552 5 C s
43 17.931321 2 C s 104 -15.878578 4 C pz
75 -13.623563 3 C pz 133 -13.548822 5 C pz
74 12.560334 3 C py 102 9.963157 4 C px
73 8.396771 3 C px 131 8.030256 5 C px
Vector 99 Occ=0.000000D+00 E= 3.389102D-01
MO Center= 4.0D-01, 1.5D-02, 8.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.157360 5 C s 72 8.568133 3 C s
246 6.095169 9 O s 161 5.703218 6 C py
104 -5.647187 4 C pz 132 -5.639698 5 C py
101 -5.447202 4 C s 343 5.305683 14 H s
126 -5.164326 5 C s 219 -5.024381 8 C py
Vector 100 Occ=0.000000D+00 E= 3.488539D-01
MO Center= 4.2D-01, -3.9D-01, -8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.036125 2 C s 159 -16.662020 6 C s
72 -16.211733 3 C s 74 -13.405832 3 C py
219 -11.763005 8 C py 132 -10.548986 5 C py
101 10.430708 4 C s 306 9.795543 11 C py
75 -6.258639 3 C pz 103 5.846385 4 C py
Vector 101 Occ=0.000000D+00 E= 3.576441D-01
MO Center= 6.0D-01, -2.3D-01, -4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.720974 3 C s 43 23.008058 2 C s
159 -20.085633 6 C s 101 12.357758 4 C s
75 -11.974679 3 C pz 103 -10.867534 4 C py
161 -10.455034 6 C py 130 9.720823 5 C s
74 -8.498577 3 C py 246 -8.316544 9 O s
Vector 102 Occ=0.000000D+00 E= 3.598305D-01
MO Center= -4.4D-01, 3.3D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.487181 3 C s 130 -21.874388 5 C s
159 20.475431 6 C s 43 -17.780278 2 C s
74 17.838076 3 C py 101 -15.255779 4 C s
306 -11.010054 11 C py 104 -8.082040 4 C pz
275 7.455547 10 C s 393 -7.190695 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634645D-01
MO Center= 9.7D-02, 4.2D-02, 1.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.944339 2 C s 130 -11.990433 5 C s
104 -9.165384 4 C pz 132 -7.873398 5 C py
159 -7.158360 6 C s 75 -7.055640 3 C pz
102 6.015197 4 C px 72 5.843055 3 C s
103 5.547736 4 C py 188 -4.636314 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662247D-01
MO Center= -1.9D-02, 1.3D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.448915 2 C s 159 -20.662966 6 C s
75 -12.834098 3 C pz 162 -10.123540 6 C pz
104 -9.912212 4 C pz 72 -8.926821 3 C s
130 -8.812657 5 C s 101 8.297584 4 C s
73 8.022679 3 C px 161 -7.849701 6 C py
Vector 105 Occ=0.000000D+00 E= 3.811078D-01
MO Center= 8.2D-02, 1.6D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.631431 5 C s 72 21.390616 3 C s
43 10.307409 2 C s 104 -8.733925 4 C pz
74 7.982106 3 C py 132 -8.006758 5 C py
75 -7.282945 3 C pz 188 7.116347 7 O s
14 -6.003656 1 O s 102 5.860728 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864079D-01
MO Center= -2.7D-01, 2.1D-01, 7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.879301 3 C s 130 -11.358571 5 C s
104 -5.945554 4 C pz 68 4.942576 3 C s
103 4.406350 4 C py 75 -3.949643 3 C pz
102 3.756134 4 C px 300 -3.516665 11 C s
275 -3.187254 10 C s 132 -3.100408 5 C py
Vector 107 Occ=0.000000D+00 E= 3.927466D-01
MO Center= 3.1D-01, -4.0D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.532478 3 C s 159 22.845105 6 C s
43 -22.550083 2 C s 101 -15.980337 4 C s
130 -14.257453 5 C s 74 13.393635 3 C py
219 9.456521 8 C py 275 9.300001 10 C s
75 8.387783 3 C pz 306 -6.988902 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292704D-01
MO Center= -2.3D-01, -5.2D-01, 1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.890803 5 C s 72 -12.249227 3 C s
75 11.786617 3 C pz 43 -10.288881 2 C s
104 8.130029 4 C pz 159 7.909223 6 C s
73 -7.174024 3 C px 133 6.568543 5 C pz
300 6.390217 11 C s 102 -5.315511 4 C px
Vector 109 Occ=0.000000D+00 E= 4.379187D-01
MO Center= -2.1D-02, -8.1D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.824950 2 C s 159 -7.845706 6 C s
72 -6.535182 3 C s 75 -4.855470 3 C pz
306 -4.699592 11 C py 39 -4.587421 2 C s
300 4.244037 11 C s 219 3.910547 8 C py
188 3.662820 7 O s 101 3.435509 4 C s
Vector 110 Occ=0.000000D+00 E= 4.477379D-01
MO Center= 3.1D-01, -2.4D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.647189 2 C s 159 -27.809573 6 C s
75 -20.774442 3 C pz 101 14.930902 4 C s
72 -13.456673 3 C s 73 12.216720 3 C px
74 -10.126324 3 C py 188 8.797687 7 O s
132 -8.530181 5 C py 133 -8.227966 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.607656D-01
MO Center= 3.3D-02, 1.2D+00, 4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.180592 5 C s 72 -12.808310 3 C s
75 7.058323 3 C pz 104 5.727813 4 C pz
219 -4.492674 8 C py 14 -4.458876 1 O s
132 4.423074 5 C py 213 4.408976 8 C s
275 -4.355226 10 C s 300 4.305053 11 C s
Vector 112 Occ=0.000000D+00 E= 4.666527D-01
MO Center= 8.3D-02, -1.6D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.430199 2 C s 300 6.658392 11 C s
159 -6.008743 6 C s 155 -5.463372 6 C s
188 5.436594 7 O s 97 -4.566858 4 C s
162 4.562217 6 C pz 130 -4.165651 5 C s
213 -4.143005 8 C s 75 -3.454776 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.805408D-01
MO Center= -5.0D-01, 9.3D-01, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.318967 3 C s 43 -16.040627 2 C s
159 13.090617 6 C s 130 -9.797721 5 C s
39 -7.429329 2 C s 101 -7.072264 4 C s
14 5.327006 1 O s 126 5.102417 5 C s
188 -5.022634 7 O s 219 -4.955305 8 C py
Vector 114 Occ=0.000000D+00 E= 4.841493D-01
MO Center= 1.2D-01, 6.3D-01, -1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.375086 2 C s 219 -4.613723 8 C py
300 4.382513 11 C s 126 4.171492 5 C s
97 -4.049876 4 C s 75 -4.002462 3 C pz
159 -3.508862 6 C s 271 -3.216673 10 C s
275 -3.218594 10 C s 101 3.065025 4 C s
Vector 115 Occ=0.000000D+00 E= 5.046262D-01
MO Center= -2.2D-01, 9.9D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.653116 4 C s 75 12.455426 3 C pz
130 12.088729 5 C s 43 -9.697146 2 C s
126 -8.287024 5 C s 159 8.165393 6 C s
73 -7.849228 3 C px 132 7.312246 5 C py
300 6.895928 11 C s 72 -5.979065 3 C s
center of mass
--------------
x = 0.05966086 y = 0.06939247 z = 0.08828167
moments of inertia (a.u.)
------------------
2953.251064920791 381.588509126186 676.222241044131
381.588509126186 1630.267695428521 -894.576185122340
676.222241044131 -894.576185122340 2141.642569393516
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.631800 -2.579456 -2.579456 5.790712
1 0 1 0 -0.871799 -0.686727 -0.686727 0.501656
1 0 0 1 -1.523691 -1.913288 -1.913288 2.302884
2 2 0 0 -47.746032 -135.590199 -135.590199 223.434365
2 1 1 0 5.427742 98.293562 98.293562 -191.159381
2 1 0 1 -1.854957 181.062396 181.062396 -363.979750
2 0 2 0 -51.889064 -500.466384 -500.466384 949.043704
2 0 1 1 -6.303567 -239.745999 -239.745999 473.188431
2 0 0 2 -46.118872 -355.987387 -355.987387 665.855901
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.518959 5.175172 4.747319 0.000012 0.000024 0.000008
2 C -2.306861 2.944583 4.276076 0.000046 -0.000008 0.000003
3 C -0.987071 1.899738 2.059193 -0.000236 -0.000056 -0.000072
4 C 0.161540 3.480541 0.282432 0.000057 0.000026 -0.000122
5 C 1.396219 2.419102 -1.754023 0.000082 0.000050 0.000129
6 C 1.521274 -0.201080 -2.078849 -0.000668 -0.000052 -0.000396
7 O 2.835825 -1.231085 -4.051726 0.000105 0.000046 0.000047
8 C 0.327150 -1.809332 -0.333542 0.001769 -0.000025 0.000346
9 O 0.309331 -4.384733 -0.387896 -0.003125 0.000047 -0.000452
10 C 0.488387 -5.750039 -2.717549 0.001504 -0.000016 0.000169
11 C -0.891573 -0.708930 1.721204 0.000470 0.000033 0.000311
12 H -3.136370 1.508373 5.554596 -0.000019 -0.000012 0.000001
13 H 0.076235 5.504016 0.535278 -0.000054 0.000002 0.000010
14 H 2.324008 3.615643 -3.134204 0.000041 -0.000021 0.000013
15 H 3.517491 0.105155 -5.079119 -0.000118 -0.000013 -0.000053
16 H 0.017508 -7.688789 -2.232543 0.000196 -0.000042 0.000046
17 H 2.380149 -5.665276 -3.508518 -0.000049 0.000160 -0.000106
18 H -0.869906 -5.038637 -4.094762 -0.000126 -0.000133 0.000045
19 H -1.782381 -1.961150 3.070932 0.000115 -0.000011 0.000073
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.32 |
----------------------------------------
| WALL | 0.01 | 15.41 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -535.49134782 -5.3D-06 0.00081 0.00013 0.01196 0.04168 1352.7
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 1.21164 0.00002
2 Stretch 2 3 1.47299 -0.00001
3 Stretch 2 12 1.10817 0.00002
4 Stretch 3 4 1.39758 0.00005
5 Stretch 3 11 1.39290 -0.00004
6 Stretch 4 5 1.37975 -0.00005
7 Stretch 4 13 1.08005 0.00001
8 Stretch 5 6 1.39872 0.00004
9 Stretch 5 14 1.08416 -0.00000
10 Stretch 6 7 1.36782 -0.00002
11 Stretch 6 8 1.40591 -0.00003
12 Stretch 7 15 0.96213 -0.00002
13 Stretch 8 9 1.36318 0.00000
14 Stretch 8 11 1.39186 0.00003
15 Stretch 9 10 1.43205 -0.00002
16 Stretch 10 16 1.08652 0.00001
17 Stretch 10 17 1.08598 0.00000
18 Stretch 10 18 1.09064 0.00001
19 Stretch 11 19 1.08234 0.00000
20 Bend 1 2 3 124.99568 -0.00000
21 Bend 1 2 12 120.38331 0.00000
22 Bend 2 3 4 121.15304 -0.00000
23 Bend 2 3 11 119.43760 0.00001
24 Bend 3 2 12 114.62101 -0.00000
25 Bend 3 4 5 119.19121 -0.00001
26 Bend 3 4 13 119.46514 -0.00002
27 Bend 3 11 8 122.12347 0.00001
28 Bend 3 11 19 120.41258 -0.00000
29 Bend 4 3 11 119.40872 -0.00000
30 Bend 4 5 6 121.46240 0.00001
31 Bend 4 5 14 120.18892 0.00001
32 Bend 5 4 13 121.34249 0.00002
33 Bend 5 6 7 120.85549 -0.00002
34 Bend 5 6 8 119.87247 0.00000
35 Bend 6 5 14 118.34200 -0.00002
36 Bend 6 7 15 109.21453 -0.00001
37 Bend 6 8 9 126.47248 0.00006
38 Bend 6 8 11 117.91730 -0.00001
39 Bend 7 6 8 119.25971 0.00002
40 Bend 8 9 10 121.47298 0.00006
41 Bend 8 11 19 117.46381 -0.00001
42 Bend 9 8 11 115.56537 -0.00005
43 Bend 9 10 16 104.94321 -0.00001
44 Bend 9 10 17 111.83598 0.00000
45 Bend 9 10 18 110.94665 0.00002
46 Bend 16 10 17 109.96529 -0.00001
47 Bend 16 10 18 109.42851 0.00000
48 Bend 17 10 18 109.61576 -0.00001
49 Torsion 1 2 3 4 0.18216 0.00001
50 Torsion 1 2 3 11 -179.52588 -0.00002
51 Torsion 2 3 4 5 179.43973 -0.00002
52 Torsion 2 3 4 13 -0.17345 -0.00002
53 Torsion 2 3 11 8 -179.97472 -0.00000
54 Torsion 2 3 11 19 0.15924 -0.00000
55 Torsion 3 4 5 6 0.04523 0.00003
56 Torsion 3 4 5 14 -178.99853 0.00000
57 Torsion 3 11 8 6 1.01702 0.00002
58 Torsion 3 11 8 9 178.74043 0.00008
59 Torsion 4 3 2 12 -179.78897 0.00001
60 Torsion 4 3 11 8 0.31209 -0.00003
61 Torsion 4 3 11 19 -179.55395 -0.00003
62 Torsion 4 5 6 7 -177.40187 -0.00005
63 Torsion 4 5 6 8 1.31170 -0.00004
64 Torsion 5 4 3 11 -0.85215 0.00000
65 Torsion 5 6 7 15 -2.00107 -0.00005
66 Torsion 5 6 8 9 -179.25026 -0.00006
67 Torsion 5 6 8 11 -1.80433 0.00001
68 Torsion 6 5 4 13 179.65091 0.00003
69 Torsion 6 8 9 10 -28.93749 0.00081
70 Torsion 6 8 11 19 -179.11318 0.00002
71 Torsion 7 6 5 14 1.65901 -0.00002
72 Torsion 7 6 8 9 -0.51611 -0.00004
73 Torsion 7 6 8 11 176.92982 0.00002
74 Torsion 8 6 5 14 -179.62742 -0.00001
75 Torsion 8 6 7 15 179.27757 -0.00007
76 Torsion 8 9 10 16 -167.98443 -0.00021
77 Torsion 8 9 10 17 72.82871 -0.00020
78 Torsion 8 9 10 18 -49.89832 -0.00020
79 Torsion 9 8 11 19 -1.38977 0.00008
80 Torsion 10 9 8 11 153.56426 0.00074
81 Torsion 11 3 2 12 0.50299 -0.00002
82 Torsion 11 3 4 13 179.53467 0.00001
83 Torsion 13 4 5 14 0.60715 0.00000
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.6D-05 step= 1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.27386E-07
Largest S eigenvalue : 8.40651E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.27D-07 1.59D-06 3.55D-06 6.01D-06 8.41D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1180.2
Time prior to 1st pass: 1180.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4912988281 -1.12D+03 1.18D-04 2.93D-04 1185.2
d= 0,ls=0.0,diis 2 -535.4913503790 -5.16D-05 7.16D-06 2.49D-06 1190.1
d= 0,ls=0.0,diis 3 -535.4913508445 -4.65D-07 2.24D-06 1.06D-06 1195.1
Total DFT energy = -535.491350844457
One electron energy = -1881.055375958152
Coulomb energy = 836.442694057766
Exchange-Corr. energy = -72.238440706643
Nuclear repulsion energy = 581.359771762572
Numeric. integr. density = 79.999988786341
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019332D+01
MO Center= -2.3D-01, 1.4D+00, 6.4D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.408542 3 C s 88 -0.388670 4 C s
60 0.327172 3 C s 89 -0.311307 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097594D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466741 7 O s 184 0.319709 7 O s
238 0.183141 9 O s 176 -0.158394 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071038D+00
MO Center= 3.6D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469559 9 O s 242 0.325422 9 O s
180 -0.201413 7 O s 184 -0.163688 7 O s
213 0.158608 8 C s 234 -0.158569 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046781D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483192 1 O s 10 0.315302 1 O s
35 0.215141 2 C s 2 -0.164858 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780658D-01
MO Center= 8.2D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221818 3 C s 296 0.216880 11 C s
93 0.209524 4 C s 122 0.198322 5 C s
151 0.173674 6 C s 209 0.172793 8 C s
Vector 16 Occ=2.000000D+00 E=-7.805034D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.260825 8 C s 93 -0.237055 4 C s
122 -0.200903 5 C s 267 -0.193102 10 C s
296 0.175941 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783729D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270234 3 C s 151 -0.249502 6 C s
122 -0.211933 5 C s 296 0.177117 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112180D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332201 10 C s 93 -0.170368 4 C s
151 0.156955 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671543D-01
MO Center= 6.7D-02, -7.6D-02, 1.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218374 11 C s 35 0.201617 2 C s
151 0.174377 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445615D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229574 4 C s 35 -0.188800 2 C s
122 -0.188164 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805297D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223719 2 C s 209 0.171387 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745657D-01
MO Center= 6.8D-01, -4.8D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194688 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342883D-01
MO Center= -9.3D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121713 9 O py 38 0.120344 2 C pz
321 0.111091 12 H s 96 -0.109575 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088238D-01
MO Center= -1.5D-02, -5.1D-01, 5.9D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163151 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911916D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191578 3 C s 130 -0.154855 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815570D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181344 9 O px 268 0.181182 10 C px
243 0.156798 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594279D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139131 6 C s 299 0.137559 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501384D-01
MO Center= -1.1D-01, 4.0D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127632 7 O py 298 0.119705 11 C py
8 0.117916 1 O py 391 -0.115922 19 H s
Vector 29 Occ=2.000000D+00 E=-4.448979D-01
MO Center= 3.8D-02, -7.3D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.142419 10 C py
Vector 30 Occ=2.000000D+00 E=-4.342668D-01
MO Center= 4.8D-01, -3.7D-01, -8.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192938 7 O px 185 0.168730 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216166D-01
MO Center= -8.2D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191036 1 O py 72 -0.181007 3 C s
182 -0.164400 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065645D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219068 1 O px 36 0.188289 2 C px
11 0.181933 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957221D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194046 7 O py 186 0.159869 7 O py
96 -0.150991 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.856994D-01
MO Center= 4.8D-03, 2.4D-01, 1.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183748 4 C py 66 -0.154967 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703741D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.147267 7 O px 185 0.136804 7 O px
239 -0.132904 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437054D-01
MO Center= 1.2D-01, -6.5D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.190345 9 O pz 245 0.176423 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.268163D-01
MO Center= 2.0D-01, -1.0D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252501 9 O px 243 0.238500 9 O px
235 0.173896 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660759D-01
MO Center= 7.4D-02, 4.8D-01, 8.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189078 5 C px 297 -0.178930 11 C px
127 0.167365 5 C px 301 -0.156431 11 C px
Vector 39 Occ=2.000000D+00 E=-2.619905D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325166 1 O pz 13 0.302900 1 O pz
5 0.225146 1 O pz 43 0.204158 2 C s
7 -0.180337 1 O px 11 -0.168067 1 O px
322 -0.164736 12 H s
Vector 40 Occ=2.000000D+00 E=-2.357374D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207413 9 O px 243 0.203688 9 O px
210 -0.161934 8 C px 214 -0.157414 8 C px
Vector 41 Occ=0.000000D+00 E=-6.736759D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274510 2 C px 156 0.208618 6 C px
11 -0.201702 1 O px 36 0.202474 2 C px
102 -0.188702 4 C px 7 -0.186305 1 O px
73 0.185234 3 C px 42 0.166834 2 C pz
152 0.156442 6 C px 158 0.153103 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.002953D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.523592 8 C py 305 -0.477113 11 C px
275 0.462053 10 C s 131 -0.428730 5 C px
220 0.423611 8 C pz 102 0.340777 4 C px
218 0.341755 8 C px 307 -0.314980 11 C pz
133 -0.304104 5 C pz 127 -0.280358 5 C px
Vector 43 Occ=0.000000D+00 E=-2.470343D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.719032 14 H s 275 -1.558775 10 C s
43 -1.110999 2 C s 353 1.088953 15 H s
133 1.076574 5 C pz 75 0.917367 3 C pz
131 -0.781771 5 C px 219 -0.698596 8 C py
383 0.574914 18 H s 132 -0.565413 5 C py
Vector 44 Occ=0.000000D+00 E=-3.138036D-03
MO Center= -1.7D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.226360 10 C s 43 1.861269 2 C s
393 -1.617049 19 H s 383 -1.484664 18 H s
363 -1.388410 16 H s 130 -1.377395 5 C s
343 1.129336 14 H s 75 -1.080117 3 C pz
306 -1.054122 11 C py 307 1.047828 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.514712D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.491749 3 C s 343 -2.388454 14 H s
43 2.348346 2 C s 133 -2.056861 5 C pz
393 -2.002992 19 H s 323 -1.961229 12 H s
75 -1.684084 3 C pz 130 -1.411847 5 C s
306 -1.382469 11 C py 131 1.351037 5 C px
Vector 46 Occ=0.000000D+00 E= 1.498113D-02
MO Center= 1.8D-03, 3.2D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.271795 5 C s 275 2.247131 10 C s
333 -2.216632 13 H s 393 2.080289 19 H s
43 -1.899323 2 C s 343 -1.679364 14 H s
72 -1.632932 3 C s 306 1.548576 11 C py
103 1.478232 4 C py 383 -1.238024 18 H s
Vector 47 Occ=0.000000D+00 E= 2.310226D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.485451 3 C s 130 -2.394899 5 C s
383 -2.389656 18 H s 363 2.147928 16 H s
275 -1.710623 10 C s 373 1.562168 17 H s
219 -1.211840 8 C py 75 -1.146974 3 C pz
102 0.950051 4 C px 104 -0.899677 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.729415D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.503772 3 C s 130 -5.247264 5 C s
323 2.879886 12 H s 43 -2.500537 2 C s
104 -2.441006 4 C pz 101 -2.187807 4 C s
162 1.823681 6 C pz 393 -1.800501 19 H s
74 1.417823 3 C py 159 1.414290 6 C s
Vector 49 Occ=0.000000D+00 E= 2.923131D-02
MO Center= 1.7D-01, -9.1D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.155236 5 C s 363 2.996200 16 H s
43 2.949805 2 C s 333 -2.722191 13 H s
103 2.702286 4 C py 275 2.597547 10 C s
159 -2.307332 6 C s 277 1.932056 10 C py
393 1.812474 19 H s 373 -1.790354 17 H s
Vector 50 Occ=0.000000D+00 E= 3.756839D-02
MO Center= -5.5D-02, -6.6D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.131878 2 C s 383 2.370946 18 H s
159 -2.332810 6 C s 75 -2.002558 3 C pz
373 -1.995837 17 H s 333 -1.719956 13 H s
72 -1.519756 3 C s 101 1.442728 4 C s
132 -1.216613 5 C py 103 1.198876 4 C py
Vector 51 Occ=0.000000D+00 E= 4.838066D-02
MO Center= -8.2D-02, -2.0D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.101642 3 C s 343 -3.614068 14 H s
393 -3.434110 19 H s 130 -3.248822 5 C s
363 3.184185 16 H s 333 2.747131 13 H s
373 -2.756185 17 H s 133 -2.450388 5 C pz
307 2.106134 11 C pz 103 -2.049624 4 C py
Vector 52 Occ=0.000000D+00 E= 5.670141D-02
MO Center= 1.0D-01, 5.0D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.108290 14 H s 333 -4.254809 13 H s
132 -3.737958 5 C py 219 -3.007821 8 C py
101 2.752408 4 C s 393 -2.759402 19 H s
103 2.733812 4 C py 323 2.681002 12 H s
74 -2.211563 3 C py 353 -2.181167 15 H s
Vector 53 Occ=0.000000D+00 E= 6.018726D-02
MO Center= -1.9D-02, 3.7D-01, 9.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.825940 3 C s 130 -4.524496 5 C s
343 3.155503 14 H s 393 -2.946153 19 H s
104 -2.378466 4 C pz 333 -2.370061 13 H s
323 2.208071 12 H s 73 2.188210 3 C px
373 2.032426 17 H s 103 1.995701 4 C py
Vector 54 Occ=0.000000D+00 E= 6.685004D-02
MO Center= 5.3D-01, -8.3D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.395684 3 C s 43 -8.155898 2 C s
130 -6.246338 5 C s 101 -5.833660 4 C s
159 5.720747 6 C s 74 3.643435 3 C py
161 2.383421 6 C py 275 2.231478 10 C s
73 -1.928382 3 C px 46 1.837024 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.104171D-02
MO Center= -8.1D-01, 5.0D-02, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.534566 3 C s 130 -8.429460 5 C s
101 -3.500038 4 C s 43 -3.239498 2 C s
104 -2.849758 4 C pz 75 -2.711440 3 C pz
159 2.383159 6 C s 307 2.348300 11 C pz
393 -2.316848 19 H s 74 2.209625 3 C py
Vector 56 Occ=0.000000D+00 E= 8.432346D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.335506 2 C s 75 -11.075091 3 C pz
159 -9.611476 6 C s 133 -8.594492 5 C pz
73 6.988209 3 C px 101 6.262730 4 C s
343 -5.651759 14 H s 131 5.533484 5 C px
130 -5.016220 5 C s 161 -4.439168 6 C py
Vector 57 Occ=0.000000D+00 E= 8.665488D-02
MO Center= -6.9D-02, 1.0D+00, 5.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.752171 2 C s 159 -8.855515 6 C s
101 6.484321 4 C s 75 -5.503305 3 C pz
72 -4.761038 3 C s 74 -3.976389 3 C py
333 -3.942080 13 H s 132 -3.864288 5 C py
133 -3.441292 5 C pz 103 3.016649 4 C py
Vector 58 Occ=0.000000D+00 E= 9.593723D-02
MO Center= -2.7D-01, -9.2D-01, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.644003 2 C s 219 6.406796 8 C py
306 -4.174351 11 C py 275 3.844607 10 C s
75 -3.696239 3 C pz 373 3.606746 17 H s
133 -3.398589 5 C pz 383 -3.261542 18 H s
393 -3.160172 19 H s 130 -2.967530 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011281D-01
MO Center= 3.7D-01, -3.6D-01, -3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.820398 2 C s 219 5.387259 8 C py
159 -3.397564 6 C s 306 -3.161585 11 C py
275 3.106571 10 C s 131 2.947217 5 C px
343 -2.914416 14 H s 160 -2.821737 6 C px
133 -2.676186 5 C pz 75 -2.467329 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055434D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.074065 2 C s 75 -9.485760 3 C pz
159 -9.106645 6 C s 133 -7.437560 5 C pz
275 -7.427784 10 C s 393 -6.540712 19 H s
130 -6.291057 5 C s 73 5.745636 3 C px
162 5.163402 6 C pz 101 5.078060 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122851D-01
MO Center= 5.9D-01, 1.0D+00, -7.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.100745 2 C s 72 -13.451406 3 C s
159 -12.531450 6 C s 132 -6.241931 5 C py
343 5.759606 14 H s 101 5.498807 4 C s
75 -4.713916 3 C pz 46 -4.642571 2 C pz
74 -4.219300 3 C py 161 -4.059705 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142358D-01
MO Center= -9.6D-01, -1.6D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.960901 3 C s 275 8.897998 10 C s
307 6.230470 11 C pz 393 -6.148670 19 H s
130 -5.291218 5 C s 306 -4.728395 11 C py
305 -4.388530 11 C px 323 -3.802758 12 H s
75 -3.258711 3 C pz 74 3.058991 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188710D-01
MO Center= 3.9D-01, 6.0D-01, -1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.842502 3 C s 130 -10.108697 5 C s
159 7.472601 6 C s 275 7.055413 10 C s
43 -6.310844 2 C s 101 -5.778236 4 C s
74 5.586749 3 C py 104 -3.768071 4 C pz
103 3.504834 4 C py 343 -3.356660 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259429D-01
MO Center= -2.0D-02, -1.7D+00, -5.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.565327 3 C s 43 -15.094037 2 C s
130 -14.644989 5 C s 159 12.270513 6 C s
275 -12.091315 10 C s 219 -8.761181 8 C py
101 -7.461790 4 C s 162 5.948932 6 C pz
74 5.634118 3 C py 161 4.867314 6 C py
Vector 65 Occ=0.000000D+00 E= 1.280416D-01
MO Center= -2.8D-01, -9.1D-01, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.593747 2 C s 159 -9.132771 6 C s
72 -5.828721 3 C s 275 -5.691424 10 C s
101 4.983964 4 C s 75 -4.789395 3 C pz
73 4.229127 3 C px 219 4.238159 8 C py
306 -4.215977 11 C py 161 -3.676944 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314635D-01
MO Center= -2.2D-01, 3.3D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.014122 3 C s 130 -6.554380 5 C s
43 4.358480 2 C s 323 -3.939078 12 H s
104 -3.807451 4 C pz 363 3.390784 16 H s
74 3.308804 3 C py 219 3.209196 8 C py
277 2.797671 10 C py 131 2.683647 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395827D-01
MO Center= -4.2D-02, -9.2D-01, 3.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.401555 16 H s 277 4.062042 10 C py
373 -3.431833 17 H s 275 2.846315 10 C s
305 -2.381521 11 C px 306 2.359205 11 C py
74 -2.260599 3 C py 162 2.110862 6 C pz
383 -2.062540 18 H s 43 -1.957947 2 C s
Vector 68 Occ=0.000000D+00 E= 1.405806D-01
MO Center= -5.4D-01, -4.8D-01, 5.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.503964 3 C s 43 -13.132810 2 C s
159 11.625176 6 C s 101 -7.347258 4 C s
74 6.576135 3 C py 130 -6.210146 5 C s
75 5.595539 3 C pz 46 5.233293 2 C pz
220 4.273361 8 C pz 161 4.230781 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455448D-01
MO Center= -5.2D-01, 3.0D-01, 6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.255130 2 C s 159 -10.544651 6 C s
132 -8.363848 5 C py 73 7.818285 3 C px
104 -7.683906 4 C pz 75 -7.434971 3 C pz
130 -7.367137 5 C s 46 -6.892432 2 C pz
323 6.170833 12 H s 101 6.139791 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492428D-01
MO Center= -2.9D-01, 2.9D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.738364 3 C s 130 -6.256358 5 C s
104 -5.263714 4 C pz 103 -5.135880 4 C py
101 -4.925996 4 C s 323 4.932087 12 H s
159 4.901551 6 C s 275 -4.797635 10 C s
43 -4.356551 2 C s 102 3.901523 4 C px
Vector 71 Occ=0.000000D+00 E= 1.506138D-01
MO Center= 5.1D-01, 1.2D+00, -9.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.919193 2 C s 159 -9.192798 6 C s
103 8.716723 4 C py 333 -8.493290 13 H s
132 -8.449581 5 C py 75 -7.753339 3 C pz
101 7.311337 4 C s 130 -6.813888 5 C s
102 6.006283 4 C px 343 5.700038 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602611D-01
MO Center= 4.7D-02, 5.5D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.506512 14 H s 132 -7.111400 5 C py
133 5.864706 5 C pz 162 -5.867620 6 C pz
72 -5.069304 3 C s 220 4.746419 8 C pz
103 4.522008 4 C py 333 -3.765915 13 H s
353 -3.076416 15 H s 393 -2.965298 19 H s
Vector 73 Occ=0.000000D+00 E= 1.639559D-01
MO Center= 4.1D-01, -3.6D-01, 7.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.149286 2 C s 159 -12.498818 6 C s
72 -11.910747 3 C s 75 -10.885356 3 C pz
101 8.725151 4 C s 133 -5.013977 5 C pz
307 4.670354 11 C pz 393 -4.645025 19 H s
44 3.966482 2 C px 219 -3.984486 8 C py
Vector 74 Occ=0.000000D+00 E= 1.642027D-01
MO Center= -4.0D-01, -9.1D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.231568 3 C s 130 -24.954411 5 C s
101 -11.594814 4 C s 104 -11.251287 4 C pz
43 -10.679474 2 C s 74 10.074096 3 C py
159 9.871619 6 C s 393 -8.694248 19 H s
102 6.794380 4 C px 323 5.354427 12 H s
Vector 75 Occ=0.000000D+00 E= 1.707962D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.765208 3 C s 130 -5.702655 5 C s
103 5.182705 4 C py 43 -4.451729 2 C s
333 -4.295857 13 H s 306 3.735581 11 C py
307 3.479461 11 C pz 343 3.435120 14 H s
132 -3.246780 5 C py 45 2.924245 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810933D-01
MO Center= -4.5D-01, 5.3D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.046459 2 C s 130 -10.493891 5 C s
72 7.425323 3 C s 75 -7.250403 3 C pz
133 -6.485510 5 C pz 102 6.323566 4 C px
104 -5.750227 4 C pz 333 5.715182 13 H s
159 -5.642398 6 C s 103 -4.768233 4 C py
Vector 77 Occ=0.000000D+00 E= 1.823494D-01
MO Center= 5.3D-01, -1.0D+00, -9.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.196804 5 C s 43 -17.780199 2 C s
104 14.664104 4 C pz 72 -13.578803 3 C s
75 11.757960 3 C pz 159 9.602723 6 C s
132 8.314035 5 C py 73 -7.648322 3 C px
102 -7.331875 4 C px 218 -6.477569 8 C px
Vector 78 Occ=0.000000D+00 E= 1.927662D-01
MO Center= 1.6D-01, 1.6D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.898125 2 C s 72 -17.452171 3 C s
159 -15.155329 6 C s 101 9.137089 4 C s
46 -6.102045 2 C pz 73 5.454682 3 C px
131 5.035512 5 C px 74 -4.630569 3 C py
104 -4.508549 4 C pz 130 4.435635 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977936D-01
MO Center= -7.9D-02, -2.4D-02, 8.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.311823 2 C s 75 -10.615611 3 C pz
130 -10.534038 5 C s 159 -10.391944 6 C s
73 10.148633 3 C px 161 -7.842718 6 C py
131 7.443546 5 C px 133 -6.448611 5 C pz
306 -6.472012 11 C py 104 -5.797430 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.022871D-01
MO Center= 2.5D-01, 1.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.142498 3 C s 130 -36.889663 5 C s
104 -16.664025 4 C pz 101 -13.966403 4 C s
74 11.033888 3 C py 159 10.082013 6 C s
102 9.655398 4 C px 43 -8.593922 2 C s
161 6.753930 6 C py 132 -5.513316 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072238D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.803164 3 C s 130 -31.740528 5 C s
133 -14.397138 5 C pz 219 13.655556 8 C py
74 12.797852 3 C py 75 -12.572242 3 C pz
162 10.551164 6 C pz 104 -10.485110 4 C pz
101 -10.081365 4 C s 275 9.376005 10 C s
Vector 82 Occ=0.000000D+00 E= 2.241371D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.219186 2 C s 159 -16.303085 6 C s
72 -11.625278 3 C s 132 -10.058234 5 C py
219 -8.639148 8 C py 104 -8.525125 4 C pz
46 -7.556504 2 C pz 162 6.142297 6 C pz
101 6.007558 4 C s 102 5.813248 4 C px
Vector 83 Occ=0.000000D+00 E= 2.351297D-01
MO Center= 4.0D-01, -4.1D-01, 3.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.978178 3 C s 219 -12.318197 8 C py
275 -11.444801 10 C s 130 -9.477797 5 C s
73 6.780281 3 C px 220 -5.647193 8 C pz
104 -5.206292 4 C pz 75 -4.785177 3 C pz
213 4.475510 8 C s 217 4.282172 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411924D-01
MO Center= 4.6D-02, 1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.060302 5 C s 72 47.167739 3 C s
104 -26.293501 4 C pz 75 -24.139988 3 C pz
43 19.171486 2 C s 102 18.486070 4 C px
133 -15.793668 5 C pz 132 -14.184983 5 C py
73 12.679883 3 C px 103 11.425326 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460500D-01
MO Center= 6.3D-02, -1.1D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.786071 3 C s 130 -14.987775 5 C s
101 -14.455891 4 C s 159 13.073095 6 C s
43 -12.015715 2 C s 275 11.442317 10 C s
74 9.917227 3 C py 219 8.567453 8 C py
104 -7.545631 4 C pz 75 7.209793 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.519228D-01
MO Center= 4.7D-01, -5.4D-02, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.405906 5 C s 72 -22.165650 3 C s
104 12.416830 4 C pz 75 11.816248 3 C pz
132 11.028631 5 C py 73 -10.933431 3 C px
219 10.341472 8 C py 43 -9.943091 2 C s
306 -6.979090 11 C py 133 6.937633 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.575862D-01
MO Center= 2.3D-01, 2.4D-01, 3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.801619 3 C s 130 -18.122790 5 C s
104 -11.653044 4 C pz 219 10.820317 8 C py
306 -8.558887 11 C py 101 -7.307510 4 C s
74 7.217908 3 C py 393 -5.849295 19 H s
102 4.744957 4 C px 73 4.679249 3 C px
Vector 88 Occ=0.000000D+00 E= 2.618289D-01
MO Center= 1.5D-01, 6.8D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.225856 2 C s 72 -44.376082 3 C s
159 -39.646839 6 C s 101 25.364850 4 C s
75 -19.582383 3 C pz 74 -16.194080 3 C py
161 -14.743029 6 C py 73 11.911346 3 C px
130 11.490348 5 C s 162 -10.874141 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670778D-01
MO Center= -3.5D-01, 1.7D-01, 5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.227380 2 C s 159 -40.402928 6 C s
72 -27.454132 3 C s 75 -26.072158 3 C pz
101 23.347365 4 C s 132 -18.725462 5 C py
73 15.355657 3 C px 275 10.301083 10 C s
104 -10.012120 4 C pz 74 -9.867390 3 C py
Vector 90 Occ=0.000000D+00 E= 2.728382D-01
MO Center= -2.9D-01, 5.6D-01, 7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.112309 3 C s 130 -15.886128 5 C s
133 -7.842714 5 C pz 275 7.345979 10 C s
307 7.236967 11 C pz 43 -7.146104 2 C s
162 6.727088 6 C pz 75 -6.272589 3 C pz
101 -6.294952 4 C s 104 -5.355326 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.770784D-01
MO Center= 7.5D-01, 6.5D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.428809 2 C s 159 -29.455720 6 C s
75 -22.867917 3 C pz 133 -16.226461 5 C pz
73 13.975215 3 C px 101 13.563622 4 C s
130 -13.343165 5 C s 104 -11.582787 4 C pz
131 10.111702 5 C px 72 -8.782087 3 C s
Vector 92 Occ=0.000000D+00 E= 2.873866D-01
MO Center= -2.8D-02, -2.5D-01, -9.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.261243 3 C s 130 -24.356642 5 C s
275 -17.632368 10 C s 104 -13.704972 4 C pz
219 -10.081916 8 C py 102 8.637262 4 C px
132 -7.825390 5 C py 75 -6.841081 3 C pz
133 -6.331227 5 C pz 307 6.136885 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901789D-01
MO Center= -1.5D-01, 3.0D-01, 7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.626526 2 C s 130 -19.787006 5 C s
75 -15.106803 3 C pz 72 14.265352 3 C s
275 -13.634959 10 C s 132 -12.324934 5 C py
104 -12.052415 4 C pz 159 -10.267647 6 C s
73 9.269953 3 C px 102 7.621444 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935598D-01
MO Center= -6.5D-03, 7.4D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.529992 3 C pz 72 10.439497 3 C s
307 10.422300 11 C pz 219 -10.211199 8 C py
220 -10.187791 8 C pz 130 -8.924570 5 C s
133 -7.663016 5 C pz 73 6.075121 3 C px
162 5.925625 6 C pz 104 -5.777247 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.044484D-01
MO Center= -4.0D-02, 6.3D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.424472 5 C s 43 -28.412087 2 C s
72 -26.521380 3 C s 104 25.688928 4 C pz
75 22.697553 3 C pz 132 21.424880 5 C py
159 16.725090 6 C s 102 -16.357972 4 C px
73 -13.593646 3 C px 46 9.585286 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136270D-01
MO Center= -3.0D-01, -1.3D+00, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.679432 3 C s 130 -12.379841 5 C s
43 -11.944034 2 C s 159 10.046740 6 C s
101 -8.528606 4 C s 74 7.379023 3 C py
275 5.599451 10 C s 161 4.953235 6 C py
160 -3.828054 6 C px 104 -3.643127 4 C pz
Vector 97 Occ=0.000000D+00 E= 3.233076D-01
MO Center= -5.8D-02, -4.3D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.731655 3 C s 130 -31.979365 5 C s
43 -22.261684 2 C s 159 20.316446 6 C s
101 -17.536325 4 C s 104 -14.559312 4 C pz
74 13.242933 3 C py 161 9.982127 6 C py
102 9.288111 4 C px 219 -6.611902 8 C py
Vector 98 Occ=0.000000D+00 E= 3.289611D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.247907 3 C s 130 -32.661413 5 C s
43 17.217854 2 C s 104 -15.958932 4 C pz
133 -13.444861 5 C pz 75 -13.347247 3 C pz
74 12.794718 3 C py 102 10.005510 4 C px
73 8.270668 3 C px 131 7.971982 5 C px
Vector 99 Occ=0.000000D+00 E= 3.389359D-01
MO Center= 4.0D-01, 9.0D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.607534 5 C s 72 7.912030 3 C s
246 6.053737 9 O s 161 5.678194 6 C py
132 -5.571567 5 C py 104 -5.334900 4 C pz
343 5.336149 14 H s 101 -5.292215 4 C s
126 -5.137370 5 C s 219 -5.028790 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486664D-01
MO Center= 4.4D-01, -4.0D-01, -9.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.162501 2 C s 159 -16.835012 6 C s
72 -16.261639 3 C s 74 -13.422118 3 C py
219 -11.785467 8 C py 132 -10.639426 5 C py
101 10.418639 4 C s 306 9.737671 11 C py
75 -6.317691 3 C pz 103 5.768003 4 C py
Vector 101 Occ=0.000000D+00 E= 3.578042D-01
MO Center= 5.8D-01, -2.0D-01, -6.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.254090 3 C s 43 21.417592 2 C s
159 -18.546588 6 C s 75 -11.550709 3 C pz
103 -11.455870 4 C py 101 11.260103 4 C s
161 -10.266946 6 C py 130 8.826887 5 C s
246 -8.479345 9 O s 73 7.360808 3 C px
Vector 102 Occ=0.000000D+00 E= 3.597011D-01
MO Center= -4.4D-01, 5.0D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.538973 3 C s 130 -22.610817 5 C s
159 21.219979 6 C s 43 -18.535350 2 C s
74 18.241001 3 C py 101 -15.769485 4 C s
306 -10.686922 11 C py 104 -8.254405 4 C pz
275 7.640344 10 C s 393 -6.778577 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634379D-01
MO Center= 1.0D-01, 3.7D-02, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.529069 2 C s 130 -11.779690 5 C s
104 -9.227382 4 C pz 132 -7.831066 5 C py
159 -7.660606 6 C s 75 -7.416400 3 C pz
102 6.040932 4 C px 72 5.335455 3 C s
103 5.241445 4 C py 188 -4.502183 7 O s
Vector 104 Occ=0.000000D+00 E= 3.663029D-01
MO Center= -2.7D-02, 1.4D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.510834 2 C s 159 -20.764585 6 C s
75 -12.816969 3 C pz 162 -10.076277 6 C pz
104 -9.882973 4 C pz 72 -9.005197 3 C s
130 -8.693341 5 C s 101 8.397076 4 C s
73 8.007357 3 C px 161 -7.877225 6 C py
Vector 105 Occ=0.000000D+00 E= 3.813441D-01
MO Center= 7.9D-02, 1.4D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.954228 3 C s 130 -21.935000 5 C s
43 9.976929 2 C s 104 -8.893880 4 C pz
74 8.100172 3 C py 132 -8.003565 5 C py
75 -7.264356 3 C pz 188 7.182365 7 O s
14 -5.992756 1 O s 102 5.944846 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864063D-01
MO Center= -2.8D-01, 2.3D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.188929 3 C s 130 -10.931158 5 C s
104 -5.809087 4 C pz 68 4.916920 3 C s
103 4.269051 4 C py 75 -3.947128 3 C pz
102 3.678706 4 C px 300 -3.464129 11 C s
275 -3.204125 10 C s 132 -3.045943 5 C py
Vector 107 Occ=0.000000D+00 E= 3.930126D-01
MO Center= 3.3D-01, -4.1D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.252698 3 C s 159 23.034043 6 C s
43 -22.841121 2 C s 101 -16.065453 4 C s
130 -14.047491 5 C s 74 13.386901 3 C py
219 9.590885 8 C py 275 9.436292 10 C s
75 8.533365 3 C pz 306 -6.984357 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292443D-01
MO Center= -2.2D-01, -5.5D-01, -8.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.924389 5 C s 72 -12.132825 3 C s
75 11.872437 3 C pz 43 -10.556719 2 C s
104 8.204779 4 C pz 159 8.069196 6 C s
73 -7.234862 3 C px 133 6.611879 5 C pz
300 6.286231 11 C s 102 -5.371896 4 C px
Vector 109 Occ=0.000000D+00 E= 4.383232D-01
MO Center= -3.0D-02, -8.2D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.179712 2 C s 159 -7.301946 6 C s
72 -6.389105 3 C s 306 -4.822977 11 C py
39 -4.575778 2 C s 300 4.466437 11 C s
75 -4.308606 3 C pz 219 3.898953 8 C py
188 3.551029 7 O s 352 -3.277922 15 H s
Vector 110 Occ=0.000000D+00 E= 4.479520D-01
MO Center= 3.2D-01, -1.8D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.210237 2 C s 159 -28.220398 6 C s
75 -21.000456 3 C pz 101 15.208688 4 C s
72 -13.676725 3 C s 73 12.403105 3 C px
74 -10.161763 3 C py 188 8.986052 7 O s
132 -8.694314 5 C py 133 -8.389275 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.607200D-01
MO Center= 3.8D-02, 1.2D+00, 4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.254591 5 C s 72 -12.495344 3 C s
75 7.340113 3 C pz 104 5.822403 4 C pz
132 4.596108 5 C py 213 4.518568 8 C s
14 -4.471712 1 O s 73 -4.414233 3 C px
219 -4.380850 8 C py 275 -4.301916 10 C s
Vector 112 Occ=0.000000D+00 E= 4.665594D-01
MO Center= 7.9D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.234712 2 C s 300 6.760929 11 C s
159 -5.920052 6 C s 155 -5.340318 6 C s
188 5.305548 7 O s 97 -4.531460 4 C s
162 4.493687 6 C pz 213 -4.101460 8 C s
130 -3.591127 5 C s 75 -3.204775 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803631D-01
MO Center= -4.9D-01, 9.2D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.352497 3 C s 43 -15.955449 2 C s
159 13.051864 6 C s 130 -10.022784 5 C s
39 -7.419310 2 C s 101 -7.125986 4 C s
14 5.310602 1 O s 126 5.101881 5 C s
188 -4.940876 7 O s 74 4.852069 3 C py
Vector 114 Occ=0.000000D+00 E= 4.843533D-01
MO Center= 1.2D-01, 6.4D-01, -1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.882163 2 C s 219 -4.626670 8 C py
300 4.336983 11 C s 126 4.229911 5 C s
97 -3.964493 4 C s 75 -3.807094 3 C pz
271 -3.303699 10 C s 275 -3.169341 10 C s
159 -3.095112 6 C s 220 -2.997171 8 C pz
Vector 115 Occ=0.000000D+00 E= 5.045026D-01
MO Center= -2.2D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.645755 4 C s 75 12.446123 3 C pz
130 12.049639 5 C s 43 -9.705734 2 C s
126 -8.298441 5 C s 159 8.163266 6 C s
73 -7.861299 3 C px 132 7.311585 5 C py
300 6.898678 11 C s 72 -5.976247 3 C s
center of mass
--------------
x = 0.06021714 y = 0.06955074 z = 0.08797089
moments of inertia (a.u.)
------------------
2952.993707444256 381.343418439309 676.366124228276
381.343418439309 1630.416615342125 -894.376492900222
676.366124228276 -894.376492900222 2142.033415562336
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.633836 -2.597955 -2.597955 5.829746
1 0 1 0 -0.870376 -0.691580 -0.691580 0.512784
1 0 0 1 -1.522685 -1.901893 -1.901893 2.281100
2 2 0 0 -47.715711 -135.703878 -135.703878 223.692045
2 1 1 0 5.438557 98.204080 98.204080 -190.969603
2 1 0 1 -1.869099 181.093032 181.093032 -364.055163
2 0 2 0 -51.879161 -500.474097 -500.474097 949.069034
2 0 1 1 -6.300998 -239.693338 -239.693338 473.085679
2 0 0 2 -46.150735 -355.903997 -355.903997 665.657259
Line search:
step= 1.00 grad=-4.6D-06 hess= 1.6D-06 energy= -535.491351 mode=accept
new step= 1.00 predicted energy= -535.491351
--------
Step 19
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33335017 2.73823842 2.51201353
2 C 6.0000 -1.22166728 1.55796388 2.26196588
3 C 6.0000 -0.52196071 1.00536082 1.08944622
4 C 6.0000 0.08709794 1.84194471 0.15023192
5 C 6.0000 0.74009684 1.28044871 -0.92783298
6 C 6.0000 0.80596515 -0.10597578 -1.10022058
7 O 8.0000 1.50048640 -0.65072023 -2.14510714
8 C 6.0000 0.17389904 -0.95725840 -0.17683187
9 O 8.0000 0.16585965 -2.32017463 -0.20492159
10 C 6.0000 0.25676612 -3.04329537 -1.43769851
11 C 6.0000 -0.47229820 -0.37508682 0.90973430
12 H 1.0000 -1.66222964 0.79785296 2.93733494
13 H 1.0000 0.04303983 2.91270098 0.28454129
14 H 1.0000 1.23098081 1.91387787 -1.65803955
15 H 1.0000 1.86635126 0.05657693 -2.68511906
16 H 1.0000 0.02000617 -4.07124087 -1.17743455
17 H 1.0000 1.25331186 -2.98925233 -1.86561975
18 H 1.0000 -0.47260432 -2.67472336 -2.16008681
19 H 1.0000 -0.94524724 -1.03779788 1.62288519
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3597717626
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.8297464097 0.5127835148 2.2811002945
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.27386E-07
Largest S eigenvalue : 8.40651E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.27D-07 1.59D-06 3.55D-06 6.01D-06 8.41D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1195.4
Time prior to 1st pass: 1195.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913509117 -1.12D+03 2.87D-06 4.70D-07 1200.4
d= 0,ls=0.0,diis 2 -535.4913507027 2.09D-07 1.98D-06 2.45D-06 1205.3
Total DFT energy = -535.491350702668
One electron energy = -1881.055053827655
Coulomb energy = 836.442452323532
Exchange-Corr. energy = -72.238520961117
Nuclear repulsion energy = 581.359771762572
Numeric. integr. density = 79.999988785402
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019330D+01
MO Center= -2.6D-01, 1.4D+00, 6.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.425272 3 C s 88 -0.370195 4 C s
60 0.340567 3 C s 89 -0.296510 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097632D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466868 7 O s 184 0.319808 7 O s
238 0.182862 9 O s 176 -0.158437 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071044D+00
MO Center= 3.6D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469670 9 O s 242 0.325483 9 O s
180 -0.201138 7 O s 184 -0.163498 7 O s
213 0.158579 8 C s 234 -0.158606 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046792D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483216 1 O s 10 0.315317 1 O s
35 0.215116 2 C s 2 -0.164864 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780617D-01
MO Center= 8.3D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221755 3 C s 296 0.216820 11 C s
93 0.209532 4 C s 122 0.198386 5 C s
151 0.173743 6 C s 209 0.172797 8 C s
Vector 16 Occ=2.000000D+00 E=-7.805004D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.260774 8 C s 93 -0.237016 4 C s
122 -0.201074 5 C s 267 -0.193076 10 C s
296 0.176054 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783695D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270317 3 C s 151 -0.249547 6 C s
122 -0.211740 5 C s 296 0.177033 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112201D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332188 10 C s 93 -0.170335 4 C s
151 0.156957 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671507D-01
MO Center= 6.7D-02, -7.7D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218383 11 C s 35 0.201531 2 C s
151 0.174294 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445632D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229609 4 C s 35 -0.188866 2 C s
122 -0.188070 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805244D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223784 2 C s 209 0.171432 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745828D-01
MO Center= 6.8D-01, -4.8D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194614 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342887D-01
MO Center= -9.3D-02, 8.5D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121744 9 O py 38 0.120301 2 C pz
321 0.111061 12 H s 96 -0.109591 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088183D-01
MO Center= -1.5D-02, -5.1D-01, 6.0D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163113 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911911D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191534 3 C s 130 -0.154822 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815595D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181328 9 O px 268 0.181155 10 C px
243 0.156784 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594310D-01
MO Center= -3.8D-02, 6.9D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139095 6 C s 299 0.137483 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501427D-01
MO Center= -1.1D-01, 4.0D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127578 7 O py 298 0.119729 11 C py
8 0.117791 1 O py 391 -0.116016 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449007D-01
MO Center= 3.8D-02, -7.3D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.142365 10 C py
Vector 30 Occ=2.000000D+00 E=-4.342861D-01
MO Center= 4.8D-01, -3.7D-01, -8.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193020 7 O px 185 0.168800 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216257D-01
MO Center= -8.1D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190949 1 O py 72 -0.180959 3 C s
182 -0.164477 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065664D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219118 1 O px 36 0.188293 2 C px
11 0.181972 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957301D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194027 7 O py 186 0.159847 7 O py
96 -0.150950 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.856965D-01
MO Center= 4.2D-03, 2.4D-01, 2.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183738 4 C py 66 -0.155029 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703790D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.147229 7 O px 185 0.136769 7 O px
239 -0.132877 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437114D-01
MO Center= 1.2D-01, -6.5D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.190365 9 O pz 245 0.176438 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.268184D-01
MO Center= 2.1D-01, -1.0D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252513 9 O px 243 0.238510 9 O px
235 0.173904 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660754D-01
MO Center= 7.4D-02, 4.8D-01, 8.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189062 5 C px 297 -0.178917 11 C px
127 0.167348 5 C px 301 -0.156416 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620004D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325156 1 O pz 13 0.302886 1 O pz
5 0.225140 1 O pz 43 0.204136 2 C s
7 -0.180279 1 O px 11 -0.168012 1 O px
322 -0.164716 12 H s
Vector 40 Occ=2.000000D+00 E=-2.357432D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207428 9 O px 243 0.203701 9 O px
210 -0.161938 8 C px 214 -0.157418 8 C px
Vector 41 Occ=0.000000D+00 E=-6.736439D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274507 2 C px 156 0.208634 6 C px
11 -0.201681 1 O px 36 0.202472 2 C px
102 -0.188693 4 C px 7 -0.186286 1 O px
73 0.185226 3 C px 42 0.166835 2 C pz
152 0.156456 6 C px 158 0.153125 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.002767D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.523605 8 C py 305 -0.477055 11 C px
275 0.462071 10 C s 131 -0.428741 5 C px
220 0.423578 8 C pz 102 0.340840 4 C px
218 0.341711 8 C px 307 -0.314961 11 C pz
133 -0.304193 5 C pz 127 -0.280369 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471142D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718756 14 H s 275 -1.558297 10 C s
43 -1.110600 2 C s 353 1.088952 15 H s
133 1.076296 5 C pz 75 0.917062 3 C pz
131 -0.781610 5 C px 219 -0.698385 8 C py
383 0.574782 18 H s 132 -0.565403 5 C py
Vector 44 Occ=0.000000D+00 E=-3.138614D-03
MO Center= -1.7D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.227055 10 C s 43 1.860830 2 C s
393 -1.616139 19 H s 383 -1.485029 18 H s
363 -1.388407 16 H s 130 -1.377047 5 C s
343 1.129821 14 H s 75 -1.079826 3 C pz
306 -1.053545 11 C py 307 1.047323 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.517088D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.491596 3 C s 343 -2.389032 14 H s
43 2.348496 2 C s 133 -2.057054 5 C pz
393 -2.002954 19 H s 323 -1.960841 12 H s
75 -1.684391 3 C pz 130 -1.411755 5 C s
306 -1.382470 11 C py 131 1.351296 5 C px
Vector 46 Occ=0.000000D+00 E= 1.498059D-02
MO Center= 1.2D-03, 3.2D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.273409 5 C s 275 2.247523 10 C s
333 -2.215822 13 H s 393 2.081508 19 H s
43 -1.900470 2 C s 343 -1.678792 14 H s
72 -1.634811 3 C s 306 1.549347 11 C py
103 1.477600 4 C py 383 -1.238003 18 H s
Vector 47 Occ=0.000000D+00 E= 2.310255D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.487207 3 C s 130 -2.396409 5 C s
383 -2.390576 18 H s 363 2.148285 16 H s
275 -1.710521 10 C s 373 1.562696 17 H s
219 -1.211956 8 C py 75 -1.147263 3 C pz
102 0.950233 4 C px 104 -0.900365 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.729535D-02
MO Center= -3.0D-01, -1.5D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.502454 3 C s 130 -5.246139 5 C s
323 2.880039 12 H s 43 -2.501017 2 C s
104 -2.440409 4 C pz 101 -2.187735 4 C s
162 1.823532 6 C pz 393 -1.799298 19 H s
74 1.417531 3 C py 159 1.414317 6 C s
Vector 49 Occ=0.000000D+00 E= 2.923149D-02
MO Center= 1.7D-01, -9.1D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.154481 5 C s 363 2.996067 16 H s
43 2.951156 2 C s 333 -2.722729 13 H s
103 2.702549 4 C py 275 2.597509 10 C s
159 -2.308205 6 C s 277 1.931939 10 C py
393 1.812585 19 H s 373 -1.791136 17 H s
Vector 50 Occ=0.000000D+00 E= 3.756909D-02
MO Center= -5.6D-02, -6.6D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.131684 2 C s 383 2.370736 18 H s
159 -2.332623 6 C s 75 -2.002491 3 C pz
373 -1.995283 17 H s 333 -1.719628 13 H s
72 -1.519782 3 C s 101 1.442746 4 C s
132 -1.216458 5 C py 103 1.198577 4 C py
Vector 51 Occ=0.000000D+00 E= 4.838023D-02
MO Center= -8.2D-02, -2.0D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.101734 3 C s 343 -3.615612 14 H s
393 -3.433602 19 H s 130 -3.248690 5 C s
363 3.183877 16 H s 333 2.748822 13 H s
373 -2.756044 17 H s 133 -2.451083 5 C pz
307 2.106126 11 C pz 103 -2.050767 4 C py
Vector 52 Occ=0.000000D+00 E= 5.670211D-02
MO Center= 1.0D-01, 5.0D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.107685 14 H s 333 -4.254499 13 H s
132 -3.738273 5 C py 219 -3.008264 8 C py
101 2.752611 4 C s 393 -2.760683 19 H s
103 2.733514 4 C py 323 2.681820 12 H s
74 -2.211612 3 C py 353 -2.181184 15 H s
Vector 53 Occ=0.000000D+00 E= 6.018927D-02
MO Center= -1.9D-02, 3.7D-01, 9.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.828011 3 C s 130 -4.525876 5 C s
343 3.154296 14 H s 393 -2.946584 19 H s
104 -2.379102 4 C pz 333 -2.369299 13 H s
323 2.208091 12 H s 73 2.188592 3 C px
373 2.032300 17 H s 103 1.995231 4 C py
Vector 54 Occ=0.000000D+00 E= 6.684920D-02
MO Center= 5.3D-01, -8.3D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.390039 3 C s 43 -8.154104 2 C s
130 -6.241993 5 C s 101 -5.831805 4 C s
159 5.719436 6 C s 74 3.642211 3 C py
161 2.383359 6 C py 275 2.231158 10 C s
73 -1.929504 3 C px 46 1.836657 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.104262D-02
MO Center= -8.1D-01, 4.9D-02, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.540065 3 C s 130 -8.433303 5 C s
101 -3.502590 4 C s 43 -3.242665 2 C s
104 -2.850669 4 C pz 75 -2.711333 3 C pz
159 2.385352 6 C s 307 2.349317 11 C pz
393 -2.317503 19 H s 74 2.211198 3 C py
Vector 56 Occ=0.000000D+00 E= 8.431815D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.341899 2 C s 75 -11.078073 3 C pz
159 -9.615757 6 C s 133 -8.596609 5 C pz
73 6.989649 3 C px 101 6.265358 4 C s
343 -5.651272 14 H s 131 5.534467 5 C px
130 -5.018317 5 C s 161 -4.439367 6 C py
Vector 57 Occ=0.000000D+00 E= 8.665309D-02
MO Center= -7.0D-02, 1.0D+00, 5.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.743543 2 C s 159 -8.850976 6 C s
101 6.481845 4 C s 75 -5.496387 3 C pz
72 -4.764465 3 C s 74 -3.976157 3 C py
333 -3.942650 13 H s 132 -3.862572 5 C py
133 -3.436136 5 C pz 103 3.016339 4 C py
Vector 58 Occ=0.000000D+00 E= 9.593871D-02
MO Center= -2.7D-01, -9.2D-01, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.639663 2 C s 219 6.405668 8 C py
306 -4.173067 11 C py 275 3.844258 10 C s
75 -3.693954 3 C pz 373 3.607076 17 H s
133 -3.396774 5 C pz 383 -3.262138 18 H s
393 -3.159021 19 H s 130 -2.965703 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011275D-01
MO Center= 3.7D-01, -3.6D-01, -3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.817486 2 C s 219 5.388672 8 C py
159 -3.395404 6 C s 306 -3.161664 11 C py
275 3.107337 10 C s 131 2.946979 5 C px
343 -2.915004 14 H s 160 -2.821668 6 C px
133 -2.675418 5 C pz 75 -2.465656 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055422D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.068439 2 C s 75 -9.483166 3 C pz
159 -9.103463 6 C s 133 -7.436917 5 C pz
275 -7.429602 10 C s 393 -6.538871 19 H s
130 -6.288714 5 C s 73 5.743649 3 C px
162 5.163046 6 C pz 101 5.076158 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122819D-01
MO Center= 5.9D-01, 1.0D+00, -7.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.104229 2 C s 72 -13.449768 3 C s
159 -12.533694 6 C s 132 -6.243388 5 C py
343 5.759052 14 H s 101 5.499943 4 C s
75 -4.716471 3 C pz 46 -4.643416 2 C pz
74 -4.218988 3 C py 161 -4.059642 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142399D-01
MO Center= -9.6D-01, -1.6D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.957400 3 C s 275 8.900553 10 C s
307 6.230795 11 C pz 393 -6.149732 19 H s
130 -5.292102 5 C s 306 -4.729273 11 C py
305 -4.388555 11 C px 323 -3.801358 12 H s
75 -3.262272 3 C pz 74 3.057783 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188713D-01
MO Center= 4.0D-01, 6.0D-01, -1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.838723 3 C s 130 -10.107297 5 C s
159 7.469973 6 C s 275 7.053625 10 C s
43 -6.308082 2 C s 101 -5.776667 4 C s
74 5.585309 3 C py 104 -3.768211 4 C pz
103 3.504983 4 C py 343 -3.356375 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259433D-01
MO Center= -2.0D-02, -1.7D+00, -5.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.569595 3 C s 43 -15.095454 2 C s
130 -14.646830 5 C s 159 12.272459 6 C s
275 -12.090646 10 C s 219 -8.760636 8 C py
101 -7.462716 4 C s 162 5.949768 6 C pz
74 5.635734 3 C py 161 4.867741 6 C py
Vector 65 Occ=0.000000D+00 E= 1.280430D-01
MO Center= -2.8D-01, -9.0D-01, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.595652 2 C s 159 -9.133697 6 C s
72 -5.828696 3 C s 275 -5.689218 10 C s
101 4.984577 4 C s 75 -4.790677 3 C pz
73 4.230151 3 C px 219 4.239008 8 C py
306 -4.217484 11 C py 161 -3.677770 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314656D-01
MO Center= -2.2D-01, 3.3D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.015543 3 C s 130 -6.556673 5 C s
43 4.362034 2 C s 323 -3.939606 12 H s
104 -3.808531 4 C pz 363 3.391529 16 H s
74 3.309027 3 C py 219 3.209394 8 C py
277 2.797702 10 C py 131 2.684201 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395832D-01
MO Center= -4.2D-02, -9.2D-01, 3.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.402225 16 H s 277 4.062056 10 C py
373 -3.431467 17 H s 275 2.844865 10 C s
305 -2.382406 11 C px 306 2.357940 11 C py
74 -2.261328 3 C py 162 2.112120 6 C pz
383 -2.063450 18 H s 43 -1.951756 2 C s
Vector 68 Occ=0.000000D+00 E= 1.405798D-01
MO Center= -5.4D-01, -4.8D-01, 5.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.508814 3 C s 43 -13.134587 2 C s
159 11.626868 6 C s 101 -7.348669 4 C s
74 6.576688 3 C py 130 -6.213701 5 C s
75 5.595409 3 C pz 46 5.233207 2 C pz
220 4.273313 8 C pz 161 4.231542 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455476D-01
MO Center= -5.2D-01, 3.0D-01, 6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.265006 2 C s 159 -10.552407 6 C s
132 -8.366812 5 C py 73 7.819548 3 C px
104 -7.679933 4 C pz 75 -7.437855 3 C pz
130 -7.360632 5 C s 46 -6.891877 2 C pz
101 6.147201 4 C s 323 6.166247 12 H s
Vector 70 Occ=0.000000D+00 E= 1.492445D-01
MO Center= -3.0D-01, 2.9D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.728907 3 C s 130 -6.258638 5 C s
104 -5.268498 4 C pz 103 -5.130056 4 C py
101 -4.916266 4 C s 323 4.934815 12 H s
159 4.888058 6 C s 275 -4.801363 10 C s
43 -4.336243 2 C s 102 3.904281 4 C px
Vector 71 Occ=0.000000D+00 E= 1.506130D-01
MO Center= 5.1D-01, 1.2D+00, -9.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.918629 2 C s 159 -9.193591 6 C s
103 8.717762 4 C py 333 -8.493961 13 H s
132 -8.448062 5 C py 75 -7.752913 3 C pz
101 7.312940 4 C s 130 -6.809136 5 C s
102 6.004290 4 C px 343 5.698323 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602602D-01
MO Center= 4.7D-02, 5.5D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.508510 14 H s 132 -7.109887 5 C py
133 5.868798 5 C pz 162 -5.870773 6 C pz
72 -5.067035 3 C s 220 4.747441 8 C pz
103 4.523541 4 C py 333 -3.767071 13 H s
353 -3.077446 15 H s 393 -2.960488 19 H s
Vector 73 Occ=0.000000D+00 E= 1.639572D-01
MO Center= 4.1D-01, -3.6D-01, 7.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.146499 2 C s 159 -12.496436 6 C s
72 -11.901347 3 C s 75 -10.886708 3 C pz
101 8.722251 4 C s 133 -5.011881 5 C pz
307 4.671901 11 C pz 393 -4.650730 19 H s
44 3.967215 2 C px 219 -3.984663 8 C py
Vector 74 Occ=0.000000D+00 E= 1.642061D-01
MO Center= -4.0D-01, -9.1D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.238818 3 C s 130 -24.959974 5 C s
101 -11.598221 4 C s 104 -11.254269 4 C pz
43 -10.685261 2 C s 74 10.074106 3 C py
159 9.876562 6 C s 393 -8.694683 19 H s
102 6.795795 4 C px 323 5.356398 12 H s
Vector 75 Occ=0.000000D+00 E= 1.707981D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.755892 3 C s 130 -5.695801 5 C s
103 5.182950 4 C py 43 -4.450167 2 C s
333 -4.296669 13 H s 306 3.736563 11 C py
307 3.478102 11 C pz 343 3.435472 14 H s
132 -3.246265 5 C py 45 2.924705 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810951D-01
MO Center= -4.5D-01, 5.3D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.032195 2 C s 130 -10.484625 5 C s
72 7.422390 3 C s 75 -7.243055 3 C pz
133 -6.480976 5 C pz 102 6.320259 4 C px
104 -5.742757 4 C pz 333 5.714871 13 H s
159 -5.634039 6 C s 103 -4.768617 4 C py
Vector 77 Occ=0.000000D+00 E= 1.823472D-01
MO Center= 5.3D-01, -1.0D+00, -9.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.198975 5 C s 43 -17.794817 2 C s
104 14.666520 4 C pz 72 -13.574656 3 C s
75 11.763937 3 C pz 159 9.611125 6 C s
132 8.315218 5 C py 73 -7.650496 3 C px
102 -7.334678 4 C px 218 -6.476732 8 C px
Vector 78 Occ=0.000000D+00 E= 1.927642D-01
MO Center= 1.6D-01, 1.6D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.892737 2 C s 72 -17.438660 3 C s
159 -15.150424 6 C s 101 9.131851 4 C s
46 -6.100410 2 C pz 73 5.454700 3 C px
131 5.036216 5 C px 74 -4.625837 3 C py
104 -4.510367 4 C pz 130 4.426495 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977959D-01
MO Center= -7.9D-02, -2.4D-02, 8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.307279 2 C s 75 -10.613831 3 C pz
130 -10.536882 5 C s 159 -10.387998 6 C s
73 10.148432 3 C px 161 -7.841233 6 C py
131 7.443135 5 C px 133 -6.447860 5 C pz
306 -6.471581 11 C py 104 -5.798293 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.022867D-01
MO Center= 2.5D-01, 1.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.136053 3 C s 130 -36.884673 5 C s
104 -16.663841 4 C pz 101 -13.964215 4 C s
74 11.029918 3 C py 159 10.080869 6 C s
102 9.655298 4 C px 43 -8.593376 2 C s
161 6.754245 6 C py 132 -5.514477 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072193D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.819441 3 C s 130 -31.750195 5 C s
133 -14.396826 5 C pz 219 13.652329 8 C py
74 12.801902 3 C py 75 -12.571778 3 C pz
162 10.552565 6 C pz 104 -10.487775 4 C pz
101 -10.087252 4 C s 275 9.374236 10 C s
Vector 82 Occ=0.000000D+00 E= 2.241385D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.225002 2 C s 159 -16.306670 6 C s
72 -11.630194 3 C s 132 -10.059014 5 C py
219 -8.638102 8 C py 104 -8.525533 4 C pz
46 -7.557833 2 C pz 162 6.141618 6 C pz
101 6.010138 4 C s 102 5.813172 4 C px
Vector 83 Occ=0.000000D+00 E= 2.351300D-01
MO Center= 4.0D-01, -4.1D-01, 3.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.960552 3 C s 219 -12.320159 8 C py
275 -11.447444 10 C s 130 -9.461946 5 C s
73 6.778984 3 C px 220 -5.646410 8 C pz
104 -5.199035 4 C pz 75 -4.781548 3 C pz
213 4.475187 8 C s 217 4.282905 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411939D-01
MO Center= 4.6D-02, 1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.048473 5 C s 72 47.151845 3 C s
104 -26.286994 4 C pz 75 -24.143457 3 C pz
43 19.179044 2 C s 102 18.481907 4 C px
133 -15.795400 5 C pz 132 -14.183975 5 C py
73 12.682132 3 C px 103 11.425320 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460504D-01
MO Center= 6.2D-02, -1.1D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.799513 3 C s 130 -14.998892 5 C s
101 -14.458018 4 C s 159 13.074789 6 C s
43 -12.015320 2 C s 275 11.441931 10 C s
74 9.920275 3 C py 219 8.568073 8 C py
104 -7.551227 4 C pz 75 7.205490 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.519190D-01
MO Center= 4.7D-01, -5.4D-02, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.413225 5 C s 72 -22.185015 3 C s
104 12.417114 4 C pz 75 11.807980 3 C pz
132 11.029535 5 C py 73 -10.926592 3 C px
219 10.344292 8 C py 43 -9.921845 2 C s
306 -6.980648 11 C py 133 6.933713 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.575823D-01
MO Center= 2.3D-01, 2.4D-01, 3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.797026 3 C s 130 -18.133891 5 C s
104 -11.661023 4 C pz 219 10.818341 8 C py
306 -8.556254 11 C py 101 -7.296826 4 C s
74 7.211975 3 C py 393 -5.847230 19 H s
102 4.748911 4 C px 73 4.691473 3 C px
Vector 88 Occ=0.000000D+00 E= 2.618300D-01
MO Center= 1.5D-01, 6.8D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.247259 2 C s 72 -44.385352 3 C s
159 -39.663193 6 C s 101 25.374080 4 C s
75 -19.593279 3 C pz 74 -16.199487 3 C py
161 -14.744748 6 C py 73 11.917565 3 C px
130 11.487430 5 C s 162 -10.873493 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670822D-01
MO Center= -3.5D-01, 1.7D-01, 5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.213240 2 C s 159 -40.392858 6 C s
72 -27.442739 3 C s 75 -26.068821 3 C pz
101 23.341269 4 C s 132 -18.721185 5 C py
73 15.353366 3 C px 275 10.306000 10 C s
104 -10.010420 4 C pz 74 -9.863490 3 C py
Vector 90 Occ=0.000000D+00 E= 2.728385D-01
MO Center= -2.9D-01, 5.6D-01, 7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.120670 3 C s 130 -15.887261 5 C s
133 -7.846609 5 C pz 275 7.342313 10 C s
307 7.232387 11 C pz 43 -7.155595 2 C s
162 6.727032 6 C pz 75 -6.269985 3 C pz
101 -6.300014 4 C s 104 -5.354285 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.770734D-01
MO Center= 7.5D-01, 6.5D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.421735 2 C s 159 -29.449384 6 C s
75 -22.865667 3 C pz 133 -16.226182 5 C pz
73 13.973862 3 C px 101 13.559601 4 C s
130 -13.349314 5 C s 104 -11.585029 4 C pz
131 10.111212 5 C px 72 -8.770712 3 C s
Vector 92 Occ=0.000000D+00 E= 2.873852D-01
MO Center= -2.8D-02, -2.5D-01, -9.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.267155 3 C s 130 -24.366599 5 C s
275 -17.633829 10 C s 104 -13.711567 4 C pz
219 -10.082475 8 C py 102 8.641402 4 C px
132 -7.830927 5 C py 75 -6.848240 3 C pz
133 -6.333639 5 C pz 307 6.140277 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901787D-01
MO Center= -1.5D-01, 3.0D-01, 7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.616833 2 C s 130 -19.785175 5 C s
75 -15.104450 3 C pz 72 14.269960 3 C s
275 -13.631788 10 C s 132 -12.321030 5 C py
104 -12.050104 4 C pz 159 -10.262104 6 C s
73 9.268680 3 C px 102 7.620015 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935558D-01
MO Center= -6.9D-03, 7.4D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.521215 3 C pz 72 10.431227 3 C s
307 10.419260 11 C pz 219 -10.208512 8 C py
220 -10.184940 8 C pz 130 -8.912375 5 C s
133 -7.658486 5 C pz 73 6.070138 3 C px
162 5.924277 6 C pz 104 -5.769454 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.044518D-01
MO Center= -4.0D-02, 6.3D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.432215 5 C s 43 -28.408640 2 C s
72 -26.532326 3 C s 104 25.692926 4 C pz
75 22.698185 3 C pz 132 21.426152 5 C py
159 16.722274 6 C s 102 -16.360646 4 C px
73 -13.593735 3 C px 46 9.585287 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136273D-01
MO Center= -3.0D-01, -1.3D+00, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.672337 3 C s 130 -12.367071 5 C s
43 -11.954805 2 C s 159 10.053654 6 C s
101 -8.529280 4 C s 74 7.378228 3 C py
275 5.600514 10 C s 161 4.952720 6 C py
160 -3.827339 6 C px 104 -3.635090 4 C pz
Vector 97 Occ=0.000000D+00 E= 3.233086D-01
MO Center= -5.7D-02, -4.3D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.721497 3 C s 130 -31.964922 5 C s
43 -22.272549 2 C s 159 20.323060 6 C s
101 -17.536698 4 C s 104 -14.550780 4 C pz
74 13.241049 3 C py 161 9.981710 6 C py
102 9.282640 4 C px 219 -6.609708 8 C py
Vector 98 Occ=0.000000D+00 E= 3.289598D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.259828 3 C s 130 -32.669732 5 C s
43 17.214358 2 C s 104 -15.962946 4 C pz
133 -13.445277 5 C pz 75 -13.347489 3 C pz
74 12.796957 3 C py 102 10.008001 4 C px
73 8.271032 3 C px 131 7.972309 5 C px
Vector 99 Occ=0.000000D+00 E= 3.389384D-01
MO Center= 4.0D-01, 8.9D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.615891 5 C s 72 7.932432 3 C s
246 6.054232 9 O s 161 5.681978 6 C py
132 -5.568369 5 C py 104 -5.336266 4 C pz
343 5.334376 14 H s 101 -5.301050 4 C s
126 -5.138500 5 C s 219 -5.027628 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486656D-01
MO Center= 4.4D-01, -4.0D-01, -9.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.149874 2 C s 159 -16.826121 6 C s
72 -16.253495 3 C s 74 -13.418706 3 C py
219 -11.785291 8 C py 132 -10.637599 5 C py
101 10.413290 4 C s 306 9.736687 11 C py
75 -6.313429 3 C pz 103 5.767362 4 C py
Vector 101 Occ=0.000000D+00 E= 3.578011D-01
MO Center= 5.8D-01, -2.0D-01, -6.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.272781 3 C s 43 21.427607 2 C s
159 -18.557914 6 C s 75 -11.553565 3 C pz
103 -11.452358 4 C py 101 11.268096 4 C s
161 -10.268520 6 C py 130 8.835236 5 C s
246 -8.476438 9 O s 73 7.362119 3 C px
Vector 102 Occ=0.000000D+00 E= 3.597022D-01
MO Center= -4.4D-01, 5.1D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.535207 3 C s 130 -22.609374 5 C s
159 21.215655 6 C s 43 -18.529480 2 C s
74 18.238826 3 C py 101 -15.766240 4 C s
306 -10.689715 11 C py 104 -8.254767 4 C pz
275 7.638505 10 C s 393 -6.781997 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634329D-01
MO Center= 1.0D-01, 3.7D-02, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.571370 2 C s 130 -11.780549 5 C s
104 -9.235451 4 C pz 132 -7.839606 5 C py
159 -7.691460 6 C s 75 -7.430387 3 C pz
102 6.045696 4 C px 72 5.308824 3 C s
103 5.238000 4 C py 188 -4.505828 7 O s
Vector 104 Occ=0.000000D+00 E= 3.663000D-01
MO Center= -2.7D-02, 1.4D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.494650 2 C s 159 -20.756429 6 C s
75 -12.807927 3 C pz 162 -10.073541 6 C pz
104 -9.871680 4 C pz 72 -9.016478 3 C s
130 -8.675374 5 C s 101 8.393880 4 C s
73 8.002253 3 C px 161 -7.876627 6 C py
Vector 105 Occ=0.000000D+00 E= 3.813448D-01
MO Center= 7.9D-02, 1.4D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.953175 3 C s 130 -21.941232 5 C s
43 9.990774 2 C s 104 -8.899600 4 C pz
74 8.098383 3 C py 132 -8.008759 5 C py
75 -7.271879 3 C pz 188 7.181720 7 O s
14 -5.991289 1 O s 102 5.948334 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864105D-01
MO Center= -2.8D-01, 2.3D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.184579 3 C s 130 -10.920656 5 C s
104 -5.804187 4 C pz 68 4.918107 3 C s
103 4.264945 4 C py 75 -3.940002 3 C pz
102 3.675341 4 C px 300 -3.463071 11 C s
275 -3.200681 10 C s 132 -3.038239 5 C py
Vector 107 Occ=0.000000D+00 E= 3.930129D-01
MO Center= 3.3D-01, -4.1D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.247182 3 C s 159 23.029051 6 C s
43 -22.834521 2 C s 101 -16.062799 4 C s
130 -14.046318 5 C s 74 13.386090 3 C py
219 9.590229 8 C py 275 9.435729 10 C s
75 8.531960 3 C pz 306 -6.984309 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292483D-01
MO Center= -2.2D-01, -5.5D-01, -9.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.923577 5 C s 72 -12.127272 3 C s
75 11.875216 3 C pz 43 -10.565819 2 C s
104 8.205417 4 C pz 159 8.074749 6 C s
73 -7.236621 3 C px 133 6.613620 5 C pz
300 6.284120 11 C s 102 -5.372333 4 C px
Vector 109 Occ=0.000000D+00 E= 4.383255D-01
MO Center= -3.0D-02, -8.2D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.176873 2 C s 159 -7.299762 6 C s
72 -6.395143 3 C s 306 -4.825078 11 C py
39 -4.575474 2 C s 300 4.467838 11 C s
75 -4.304614 3 C pz 219 3.900955 8 C py
188 3.550476 7 O s 352 -3.278428 15 H s
Vector 110 Occ=0.000000D+00 E= 4.479492D-01
MO Center= 3.2D-01, -1.8D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.209586 2 C s 159 -28.219833 6 C s
75 -20.998977 3 C pz 101 15.208636 4 C s
72 -13.679314 3 C s 73 12.402172 3 C px
74 -10.161942 3 C py 188 8.985442 7 O s
132 -8.693511 5 C py 133 -8.388812 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.607201D-01
MO Center= 3.8D-02, 1.2D+00, 4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.257312 5 C s 72 -12.497210 3 C s
75 7.341651 3 C pz 104 5.823462 4 C pz
132 4.597053 5 C py 213 4.520366 8 C s
14 -4.471365 1 O s 73 -4.415271 3 C px
219 -4.380046 8 C py 275 -4.301254 10 C s
Vector 112 Occ=0.000000D+00 E= 4.665611D-01
MO Center= 7.9D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.236798 2 C s 300 6.763373 11 C s
159 -5.921694 6 C s 155 -5.339257 6 C s
188 5.304983 7 O s 97 -4.531804 4 C s
162 4.492992 6 C pz 213 -4.098959 8 C s
130 -3.585477 5 C s 75 -3.203902 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803671D-01
MO Center= -4.9D-01, 9.2D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.350940 3 C s 43 -15.957157 2 C s
159 13.052932 6 C s 130 -10.021231 5 C s
39 -7.419324 2 C s 101 -7.126513 4 C s
14 5.310162 1 O s 126 5.102659 5 C s
188 -4.941377 7 O s 74 4.851889 3 C py
Vector 114 Occ=0.000000D+00 E= 4.843526D-01
MO Center= 1.2D-01, 6.4D-01, -1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.883290 2 C s 219 -4.627527 8 C py
300 4.336835 11 C s 126 4.230762 5 C s
97 -3.967013 4 C s 75 -3.809216 3 C pz
271 -3.303112 10 C s 275 -3.169477 10 C s
159 -3.095927 6 C s 220 -2.997061 8 C pz
Vector 115 Occ=0.000000D+00 E= 5.045041D-01
MO Center= -2.2D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.645134 4 C s 75 12.446411 3 C pz
130 12.049744 5 C s 43 -9.705848 2 C s
126 -8.296255 5 C s 159 8.163510 6 C s
73 -7.861416 3 C px 132 7.311050 5 C py
300 6.899064 11 C s 72 -5.976052 3 C s
center of mass
--------------
x = 0.06021714 y = 0.06955074 z = 0.08797089
moments of inertia (a.u.)
------------------
2952.993707444256 381.343418439309 676.366124228276
381.343418439309 1630.416615342125 -894.376492900222
676.366124228276 -894.376492900222 2142.033415562336
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.633346 -2.598200 -2.598200 5.829746
1 0 1 0 -0.870715 -0.691749 -0.691749 0.512784
1 0 0 1 -1.521936 -1.901518 -1.901518 2.281100
2 2 0 0 -47.716078 -135.704062 -135.704062 223.692045
2 1 1 0 5.439483 98.204543 98.204543 -190.969603
2 1 0 1 -1.868276 181.093443 181.093443 -364.055163
2 0 2 0 -51.881895 -500.475464 -500.475464 949.069034
2 0 1 1 -6.303100 -239.694390 -239.694390 473.085679
2 0 0 2 -46.151710 -355.904485 -355.904485 665.657259
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.519666 5.174520 4.747017 0.000012 0.000010 0.000007
2 C -2.308616 2.944125 4.274496 0.000022 -0.000024 0.000005
3 C -0.986363 1.899856 2.058755 -0.000158 0.000009 -0.000092
4 C 0.164591 3.480771 0.283897 0.000009 0.000010 -0.000032
5 C 1.398580 2.419697 -1.753350 0.000065 0.000005 0.000074
6 C 1.523053 -0.200265 -2.079115 -0.000606 0.000006 -0.000388
7 O 2.835508 -1.229683 -4.053665 0.000027 0.000029 -0.000004
8 C 0.328622 -1.808956 -0.334164 0.001800 -0.000029 0.000404
9 O 0.313429 -4.384494 -0.387246 -0.003161 0.000050 -0.000418
10 C 0.485218 -5.750994 -2.716856 0.001515 -0.000024 0.000131
11 C -0.892514 -0.708811 1.719149 0.000445 -0.000011 0.000281
12 H -3.141159 1.507723 5.550758 -0.000017 0.000004 -0.000004
13 H 0.081333 5.504207 0.537705 -0.000022 0.000002 -0.000002
14 H 2.326216 3.616705 -3.133240 0.000031 -0.000013 0.000010
15 H 3.526892 0.106915 -5.074139 -0.000074 -0.000003 -0.000034
16 H 0.037806 -7.693530 -2.225029 0.000231 -0.000041 0.000058
17 H 2.368416 -5.648868 -3.525510 -0.000063 0.000180 -0.000112
18 H -0.893093 -5.054494 -4.081972 -0.000137 -0.000152 0.000066
19 H -1.786258 -1.961154 3.066808 0.000081 -0.000009 0.000049
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.32 |
----------------------------------------
| WALL | 0.01 | 15.40 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 19 -535.49135070 -2.9D-06 0.00080 0.00013 0.00654 0.02306 1398.8
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 1.21163 0.00001
2 Stretch 2 3 1.47301 -0.00000
3 Stretch 2 12 1.10815 0.00000
4 Stretch 3 4 1.39748 0.00000
5 Stretch 3 11 1.39298 -0.00001
6 Stretch 4 5 1.37982 -0.00001
7 Stretch 4 13 1.08005 0.00000
8 Stretch 5 6 1.39865 0.00001
9 Stretch 5 14 1.08416 -0.00000
10 Stretch 6 7 1.36781 -0.00001
11 Stretch 6 8 1.40600 0.00001
12 Stretch 7 15 0.96215 -0.00001
13 Stretch 8 9 1.36323 0.00000
14 Stretch 8 11 1.39180 0.00000
15 Stretch 9 10 1.43210 -0.00001
16 Stretch 10 16 1.08649 0.00000
17 Stretch 10 17 1.08588 -0.00000
18 Stretch 10 18 1.09072 -0.00000
19 Stretch 11 19 1.08234 0.00000
20 Bend 1 2 3 124.99482 -0.00000
21 Bend 1 2 12 120.38168 -0.00000
22 Bend 2 3 4 121.15936 0.00000
23 Bend 2 3 11 119.43302 -0.00001
24 Bend 3 2 12 114.62349 0.00000
25 Bend 3 4 5 119.19263 -0.00000
26 Bend 3 4 13 119.48093 -0.00000
27 Bend 3 11 8 122.12667 0.00001
28 Bend 3 11 19 120.41121 -0.00000
29 Bend 4 3 11 119.40677 0.00000
30 Bend 4 5 6 121.46390 0.00001
31 Bend 4 5 14 120.18217 0.00000
32 Bend 5 4 13 121.32543 0.00001
33 Bend 5 6 7 120.85362 -0.00002
34 Bend 5 6 8 119.87131 -0.00001
35 Bend 6 5 14 118.34722 -0.00001
36 Bend 6 7 15 109.21173 -0.00001
37 Bend 6 8 9 126.47298 0.00006
38 Bend 6 8 11 117.91618 -0.00001
39 Bend 7 6 8 119.26377 0.00003
40 Bend 8 9 10 121.47892 0.00007
41 Bend 8 11 19 117.46202 -0.00001
42 Bend 9 8 11 115.56518 -0.00005
43 Bend 9 10 16 104.93312 -0.00001
44 Bend 9 10 17 111.86087 -0.00000
45 Bend 9 10 18 110.91906 0.00002
46 Bend 16 10 17 109.96650 -0.00001
47 Bend 16 10 18 109.42908 0.00001
48 Bend 17 10 18 109.62568 -0.00000
49 Torsion 1 2 3 4 0.13816 0.00000
50 Torsion 1 2 3 11 -179.52500 -0.00002
51 Torsion 2 3 4 5 179.52666 -0.00001
52 Torsion 2 3 4 13 -0.11239 -0.00001
53 Torsion 2 3 11 8 -179.96289 -0.00000
54 Torsion 2 3 11 19 0.15587 -0.00000
55 Torsion 3 4 5 6 -0.02985 0.00001
56 Torsion 3 4 5 14 -179.07202 -0.00001
57 Torsion 3 11 8 6 0.89917 0.00000
58 Torsion 3 11 8 9 178.60184 0.00006
59 Torsion 4 3 2 12 -179.83440 0.00000
60 Torsion 4 3 11 8 0.36798 -0.00002
61 Torsion 4 3 11 19 -179.51326 -0.00002
62 Torsion 4 5 6 7 -177.44533 -0.00005
63 Torsion 4 5 6 8 1.32300 -0.00003
64 Torsion 5 4 3 11 -0.81009 0.00001
65 Torsion 5 6 7 15 -1.57254 -0.00003
66 Torsion 5 6 8 9 -179.14341 -0.00004
67 Torsion 5 6 8 11 -1.72077 0.00002
68 Torsion 6 5 4 13 179.60232 0.00002
69 Torsion 6 8 9 10 -29.21360 0.00080
70 Torsion 6 8 11 19 -179.21626 0.00000
71 Torsion 7 6 5 14 1.61388 -0.00003
72 Torsion 7 6 8 9 -0.35545 -0.00003
73 Torsion 7 6 8 11 177.06720 0.00004
74 Torsion 8 6 5 14 -179.61778 -0.00001
75 Torsion 8 6 7 15 179.65173 -0.00005
76 Torsion 8 9 10 16 -168.56872 -0.00024
77 Torsion 8 9 10 17 72.23593 -0.00023
78 Torsion 8 9 10 18 -50.50171 -0.00023
79 Torsion 9 8 11 19 -1.51359 0.00007
80 Torsion 10 9 8 11 153.31098 0.00073
81 Torsion 11 3 2 12 0.50243 -0.00002
82 Torsion 11 3 4 13 179.55086 0.00001
83 Torsion 13 4 5 14 0.56015 -0.00000
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.6D-05 step= 1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.27490E-07
Largest S eigenvalue : 8.41060E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.27D-07 1.59D-06 3.55D-06 6.01D-06 8.41D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1223.2
Time prior to 1st pass: 1223.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913511725 -1.12D+03 1.88D-05 7.21D-06 1228.2
d= 0,ls=0.0,diis 2 -535.4913524469 -1.27D-06 1.43D-06 1.02D-07 1233.2
d= 0,ls=0.0,diis 3 -535.4913524479 -9.97D-10 7.06D-07 1.66D-07 1238.1
Total DFT energy = -535.491352447900
One electron energy = -1881.052020038325
Coulomb energy = 836.440259196597
Exchange-Corr. energy = -72.238206428427
Nuclear repulsion energy = 581.358614822256
Numeric. integr. density = 79.999988890350
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019330D+01
MO Center= -2.6D-01, 1.4D+00, 6.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.425062 3 C s 88 -0.370438 4 C s
60 0.340399 3 C s 89 -0.296705 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097626D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466891 7 O s 184 0.319822 7 O s
238 0.182810 9 O s 176 -0.158445 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071032D+00
MO Center= 3.6D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469689 9 O s 242 0.325494 9 O s
180 -0.201084 7 O s 184 -0.163464 7 O s
213 0.158583 8 C s 234 -0.158612 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046807D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483223 1 O s 10 0.315317 1 O s
35 0.215112 2 C s 2 -0.164866 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780599D-01
MO Center= 8.3D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221760 3 C s 296 0.216822 11 C s
93 0.209542 4 C s 122 0.198382 5 C s
151 0.173743 6 C s 209 0.172786 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804952D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.260768 8 C s 93 -0.237016 4 C s
122 -0.201095 5 C s 267 -0.193054 10 C s
296 0.176097 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783671D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270326 3 C s 151 -0.249556 6 C s
122 -0.211724 5 C s 296 0.177000 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112114D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332186 10 C s 93 -0.170329 4 C s
151 0.156946 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671508D-01
MO Center= 6.7D-02, -7.7D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218369 11 C s 35 0.201538 2 C s
151 0.174319 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445643D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229601 4 C s 35 -0.188876 2 C s
122 -0.188070 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805210D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223777 2 C s 209 0.171413 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745785D-01
MO Center= 6.8D-01, -4.8D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194567 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342866D-01
MO Center= -9.3D-02, 8.5D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121745 9 O py 38 0.120277 2 C pz
321 0.111055 12 H s 96 -0.109577 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088173D-01
MO Center= -1.5D-02, -5.1D-01, 5.9D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163116 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911894D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191613 3 C s 130 -0.154837 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815459D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181320 9 O px 268 0.181101 10 C px
243 0.156781 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594372D-01
MO Center= -3.8D-02, 6.9D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139099 6 C s 299 0.137460 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501570D-01
MO Center= -1.1D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127409 7 O py 298 0.119764 11 C py
8 0.117714 1 O py 391 -0.116083 19 H s
Vector 29 Occ=2.000000D+00 E=-4.448909D-01
MO Center= 3.9D-02, -7.3D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.142328 10 C py
Vector 30 Occ=2.000000D+00 E=-4.342988D-01
MO Center= 4.8D-01, -3.6D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192863 7 O px 185 0.168674 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216247D-01
MO Center= -8.0D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190772 1 O py 72 -0.180768 3 C s
182 -0.164435 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065720D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219095 1 O px 36 0.188208 2 C px
11 0.181950 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957265D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194014 7 O py 186 0.159846 7 O py
96 -0.150962 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857128D-01
MO Center= 4.3D-03, 2.4D-01, 1.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183678 4 C py 66 -0.154942 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703489D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.147233 7 O px 185 0.136772 7 O px
239 -0.132919 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437275D-01
MO Center= 1.2D-01, -6.5D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.190324 9 O pz 245 0.176384 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.267847D-01
MO Center= 2.1D-01, -1.0D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252503 9 O px 243 0.238515 9 O px
235 0.173899 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660776D-01
MO Center= 7.3D-02, 4.8D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189073 5 C px 297 -0.178850 11 C px
127 0.167359 5 C px 301 -0.156379 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620113D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325092 1 O pz 13 0.302824 1 O pz
5 0.225095 1 O pz 43 0.204173 2 C s
7 -0.180315 1 O px 11 -0.168045 1 O px
322 -0.164695 12 H s
Vector 40 Occ=2.000000D+00 E=-2.357541D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207422 9 O px 243 0.203695 9 O px
210 -0.161944 8 C px 214 -0.157371 8 C px
Vector 41 Occ=0.000000D+00 E=-6.736751D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274461 2 C px 156 0.208768 6 C px
11 -0.201636 1 O px 36 0.202429 2 C px
102 -0.188341 4 C px 7 -0.186243 1 O px
73 0.185527 3 C px 42 0.166941 2 C pz
152 0.156493 6 C px 158 0.152927 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.003069D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.524543 8 C py 305 -0.477143 11 C px
275 0.463408 10 C s 131 -0.427189 5 C px
220 0.422989 8 C pz 102 0.341699 4 C px
218 0.342122 8 C px 307 -0.314783 11 C pz
133 -0.306382 5 C pz 127 -0.280331 5 C px
Vector 43 Occ=0.000000D+00 E=-2.470702D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.719081 14 H s 275 -1.555590 10 C s
43 -1.109066 2 C s 353 1.088948 15 H s
133 1.076003 5 C pz 75 0.916664 3 C pz
131 -0.782201 5 C px 219 -0.696971 8 C py
383 0.573857 18 H s 132 -0.565368 5 C py
Vector 44 Occ=0.000000D+00 E=-3.139071D-03
MO Center= -1.7D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.225155 10 C s 43 1.858586 2 C s
393 -1.616395 19 H s 383 -1.485167 18 H s
363 -1.388151 16 H s 130 -1.377642 5 C s
343 1.128456 14 H s 75 -1.079252 3 C pz
306 -1.053500 11 C py 307 1.047160 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.516331D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.494027 3 C s 343 -2.389022 14 H s
43 2.347729 2 C s 133 -2.058059 5 C pz
393 -2.002558 19 H s 323 -1.960434 12 H s
75 -1.684364 3 C pz 130 -1.413259 5 C s
306 -1.381697 11 C py 131 1.351530 5 C px
Vector 46 Occ=0.000000D+00 E= 1.497826D-02
MO Center= 6.3D-04, 3.2D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.270735 5 C s 275 2.246904 10 C s
333 -2.215701 13 H s 393 2.081654 19 H s
43 -1.901048 2 C s 343 -1.679900 14 H s
72 -1.631871 3 C s 306 1.549737 11 C py
103 1.477918 4 C py 383 -1.237846 18 H s
Vector 47 Occ=0.000000D+00 E= 2.310293D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.498086 3 C s 130 -2.405301 5 C s
383 -2.389669 18 H s 363 2.151839 16 H s
275 -1.713937 10 C s 373 1.560952 17 H s
219 -1.214820 8 C py 75 -1.151580 3 C pz
102 0.953261 4 C px 104 -0.903965 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.729907D-02
MO Center= -3.0D-01, -1.5D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.497942 3 C s 130 -5.243089 5 C s
323 2.883162 12 H s 43 -2.501232 2 C s
104 -2.440870 4 C pz 101 -2.186714 4 C s
162 1.820310 6 C pz 393 -1.805508 19 H s
74 1.417615 3 C py 159 1.416785 6 C s
Vector 49 Occ=0.000000D+00 E= 2.924549D-02
MO Center= 1.8D-01, -9.0D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.165988 5 C s 363 2.991355 16 H s
43 2.953509 2 C s 333 -2.724691 13 H s
103 2.704510 4 C py 275 2.592447 10 C s
159 -2.311177 6 C s 277 1.927834 10 C py
393 1.808548 19 H s 373 -1.787554 17 H s
Vector 50 Occ=0.000000D+00 E= 3.756439D-02
MO Center= -5.9D-02, -6.6D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.143669 2 C s 383 2.373416 18 H s
159 -2.340555 6 C s 75 -2.003294 3 C pz
373 -1.989554 17 H s 333 -1.724663 13 H s
72 -1.532956 3 C s 101 1.449935 4 C s
132 -1.218408 5 C py 103 1.201462 4 C py
Vector 51 Occ=0.000000D+00 E= 4.839435D-02
MO Center= -8.0D-02, -2.1D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.092659 3 C s 343 -3.608473 14 H s
393 -3.435744 19 H s 130 -3.252956 5 C s
363 3.182541 16 H s 373 -2.761104 17 H s
333 2.740266 13 H s 133 -2.453094 5 C pz
307 2.107114 11 C pz 103 -2.045149 4 C py
Vector 52 Occ=0.000000D+00 E= 5.669274D-02
MO Center= 1.0D-01, 5.0D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.109981 14 H s 333 -4.254656 13 H s
132 -3.734017 5 C py 219 -3.007219 8 C py
101 2.748443 4 C s 393 -2.753396 19 H s
103 2.733040 4 C py 323 2.678809 12 H s
74 -2.210020 3 C py 353 -2.179648 15 H s
Vector 53 Occ=0.000000D+00 E= 6.019742D-02
MO Center= -1.8D-02, 3.7D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.825765 3 C s 130 -4.521992 5 C s
343 3.159025 14 H s 393 -2.946370 19 H s
104 -2.376520 4 C pz 333 -2.371926 13 H s
323 2.208063 12 H s 73 2.183140 3 C px
373 2.031367 17 H s 103 1.997430 4 C py
Vector 54 Occ=0.000000D+00 E= 6.685418D-02
MO Center= 5.4D-01, -8.0D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.361612 3 C s 43 -8.144250 2 C s
130 -6.231686 5 C s 101 -5.827469 4 C s
159 5.712780 6 C s 74 3.641185 3 C py
161 2.386024 6 C py 275 2.235077 10 C s
73 -1.935052 3 C px 46 1.835054 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.103003D-02
MO Center= -8.1D-01, 4.8D-02, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.561188 3 C s 130 -8.445880 5 C s
101 -3.510747 4 C s 43 -3.261869 2 C s
104 -2.852261 4 C pz 75 -2.710293 3 C pz
159 2.400329 6 C s 307 2.353700 11 C pz
393 -2.321582 19 H s 74 2.218256 3 C py
Vector 56 Occ=0.000000D+00 E= 8.432567D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.287669 2 C s 75 -11.052852 3 C pz
159 -9.579541 6 C s 133 -8.587677 5 C pz
73 6.977078 3 C px 101 6.243296 4 C s
343 -5.651177 14 H s 131 5.526051 5 C px
130 -5.011200 5 C s 161 -4.435476 6 C py
Vector 57 Occ=0.000000D+00 E= 8.665472D-02
MO Center= -6.6D-02, 9.9D-01, 5.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.780069 2 C s 159 -8.873279 6 C s
101 6.499039 4 C s 75 -5.518450 3 C pz
72 -4.765713 3 C s 74 -3.982655 3 C py
333 -3.941273 13 H s 132 -3.871543 5 C py
133 -3.455020 5 C pz 103 3.017386 4 C py
Vector 58 Occ=0.000000D+00 E= 9.595498D-02
MO Center= -2.7D-01, -9.2D-01, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.665175 2 C s 219 6.422068 8 C py
306 -4.178285 11 C py 275 3.857794 10 C s
75 -3.696049 3 C pz 373 3.608229 17 H s
133 -3.394434 5 C pz 383 -3.262143 18 H s
393 -3.156371 19 H s 130 -2.959141 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011226D-01
MO Center= 3.7D-01, -3.6D-01, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.797326 2 C s 219 5.370462 8 C py
159 -3.385085 6 C s 306 -3.150398 11 C py
275 3.093402 10 C s 131 2.950466 5 C px
343 -2.918613 14 H s 160 -2.826464 6 C px
133 -2.681612 5 C pz 75 -2.464434 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055245D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.056504 2 C s 75 -9.462928 3 C pz
159 -9.097372 6 C s 133 -7.428015 5 C pz
275 -7.406288 10 C s 393 -6.534711 19 H s
130 -6.251980 5 C s 73 5.733906 3 C px
162 5.157489 6 C pz 101 5.076683 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122826D-01
MO Center= 5.9D-01, 1.0D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.104905 2 C s 72 -13.481976 3 C s
159 -12.547083 6 C s 132 -6.247893 5 C py
343 5.761839 14 H s 101 5.506410 4 C s
75 -4.703149 3 C pz 46 -4.653446 2 C pz
74 -4.232892 3 C py 161 -4.058939 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142424D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.932036 3 C s 275 8.891769 10 C s
307 6.236210 11 C pz 393 -6.162877 19 H s
130 -5.311105 5 C s 306 -4.736921 11 C py
305 -4.395720 11 C px 323 -3.794866 12 H s
75 -3.286273 3 C pz 74 3.046860 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188718D-01
MO Center= 4.0D-01, 6.0D-01, -9.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.896367 3 C s 130 -10.158429 5 C s
159 7.475191 6 C s 275 7.005583 10 C s
43 -6.303780 2 C s 101 -5.778296 4 C s
74 5.596992 3 C py 104 -3.789595 4 C pz
103 3.504136 4 C py 343 -3.357942 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259490D-01
MO Center= -1.7D-02, -1.7D+00, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.495036 3 C s 43 -14.982188 2 C s
130 -14.654124 5 C s 159 12.200562 6 C s
275 -12.139965 10 C s 219 -8.737082 8 C py
101 -7.421005 4 C s 162 5.940300 6 C pz
74 5.631348 3 C py 307 4.896185 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280458D-01
MO Center= -2.8D-01, -9.0D-01, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.659816 2 C s 159 -9.192809 6 C s
72 -5.966571 3 C s 275 -5.659976 10 C s
101 5.028011 4 C s 75 -4.787259 3 C pz
219 4.264817 8 C py 73 4.233278 3 C px
306 -4.217879 11 C py 161 -3.704373 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314659D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.928497 3 C s 130 -6.516890 5 C s
43 4.403215 2 C s 323 -3.935534 12 H s
104 -3.797332 4 C pz 363 3.400576 16 H s
74 3.289109 3 C py 219 3.233004 8 C py
277 2.815122 10 C py 131 2.679224 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395747D-01
MO Center= -4.2D-02, -9.1D-01, 3.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.371830 16 H s 277 4.047118 10 C py
373 -3.432124 17 H s 275 2.863559 10 C s
305 -2.396405 11 C px 306 2.352930 11 C py
74 -2.209619 3 C py 162 2.095061 6 C pz
43 -2.039296 2 C s 383 -2.043507 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405871D-01
MO Center= -5.4D-01, -4.8D-01, 5.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.540562 3 C s 43 -13.174663 2 C s
159 11.672729 6 C s 101 -7.363278 4 C s
74 6.609972 3 C py 130 -6.214535 5 C s
75 5.610061 3 C pz 46 5.257503 2 C pz
220 4.268764 8 C pz 161 4.241046 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455548D-01
MO Center= -5.1D-01, 3.1D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.236591 2 C s 159 -10.534686 6 C s
132 -8.373243 5 C py 73 7.819971 3 C px
104 -7.672663 4 C pz 75 -7.418807 3 C pz
130 -7.350788 5 C s 46 -6.876719 2 C pz
101 6.139901 4 C s 323 6.157107 12 H s
Vector 70 Occ=0.000000D+00 E= 1.492454D-01
MO Center= -3.0D-01, 2.9D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.730038 3 C s 130 -6.286465 5 C s
104 -5.289818 4 C pz 103 -5.104315 4 C py
323 4.939141 12 H s 101 -4.897794 4 C s
159 4.866711 6 C s 275 -4.809426 10 C s
43 -4.291438 2 C s 102 3.917318 4 C px
Vector 71 Occ=0.000000D+00 E= 1.505938D-01
MO Center= 5.1D-01, 1.2D+00, -9.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.939062 2 C s 159 -9.209777 6 C s
103 8.720981 4 C py 333 -8.501163 13 H s
132 -8.447923 5 C py 75 -7.757515 3 C pz
101 7.328198 4 C s 130 -6.793902 5 C s
102 5.999572 4 C px 343 5.687593 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602616D-01
MO Center= 4.9D-02, 5.5D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.503748 14 H s 132 -7.111819 5 C py
133 5.861299 5 C pz 162 -5.880918 6 C pz
72 -5.190187 3 C s 220 4.726197 8 C pz
103 4.525126 4 C py 333 -3.772577 13 H s
353 -3.080864 15 H s 393 -2.922511 19 H s
Vector 73 Occ=0.000000D+00 E= 1.639755D-01
MO Center= 4.3D-01, -2.9D-01, 7.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.694212 2 C s 72 -13.512899 3 C s
159 -12.989583 6 C s 75 -10.782225 3 C pz
101 9.292831 4 C s 130 5.046299 5 C s
133 -4.904348 5 C pz 307 4.417014 11 C pz
74 -4.310341 3 C py 393 -4.222820 19 H s
Vector 74 Occ=0.000000D+00 E= 1.641909D-01
MO Center= -4.3D-01, -9.8D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.587196 3 C s 130 -24.742000 5 C s
104 -11.214406 4 C pz 101 -11.150532 4 C s
43 -9.930279 2 C s 74 9.872926 3 C py
159 9.251995 6 C s 393 -8.921578 19 H s
102 6.935471 4 C px 323 5.513955 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708047D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.681075 3 C s 130 -5.638210 5 C s
103 5.183231 4 C py 43 -4.449140 2 C s
333 -4.304100 13 H s 306 3.739308 11 C py
307 3.479653 11 C pz 343 3.443108 14 H s
132 -3.244377 5 C py 45 2.925320 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810807D-01
MO Center= -4.5D-01, 5.3D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.022443 2 C s 130 -10.469887 5 C s
72 7.411948 3 C s 75 -7.236732 3 C pz
133 -6.468660 5 C pz 102 6.318360 4 C px
104 -5.740992 4 C pz 333 5.704153 13 H s
159 -5.631470 6 C s 103 -4.761880 4 C py
Vector 77 Occ=0.000000D+00 E= 1.823826D-01
MO Center= 5.3D-01, -1.0D+00, -9.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.211583 5 C s 43 -17.795504 2 C s
104 14.683360 4 C pz 72 -13.588269 3 C s
75 11.751310 3 C pz 159 9.609167 6 C s
132 8.334862 5 C py 73 -7.668279 3 C px
102 -7.332025 4 C px 218 -6.473354 8 C px
Vector 78 Occ=0.000000D+00 E= 1.927431D-01
MO Center= 1.6D-01, 1.6D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.875506 2 C s 72 -17.344707 3 C s
159 -15.131551 6 C s 101 9.105961 4 C s
46 -6.084692 2 C pz 73 5.473679 3 C px
131 5.049470 5 C px 74 -4.589991 3 C py
104 -4.523387 4 C pz 130 4.376378 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977993D-01
MO Center= -7.9D-02, -1.9D-02, 8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.309241 2 C s 75 -10.611303 3 C pz
130 -10.417352 5 C s 159 -10.409276 6 C s
73 10.131253 3 C px 161 -7.874460 6 C py
131 7.426645 5 C px 306 -6.492809 11 C py
133 -6.440874 5 C pz 104 -5.727422 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023127D-01
MO Center= 2.5D-01, 1.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.284819 3 C s 130 -37.079323 5 C s
104 -16.733495 4 C pz 101 -13.984298 4 C s
74 11.105280 3 C py 159 10.045977 6 C s
102 9.702090 4 C px 43 -8.508998 2 C s
161 6.722045 6 C py 132 -5.525015 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072268D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.665718 3 C s 130 -31.641313 5 C s
133 -14.383115 5 C pz 219 13.648520 8 C py
74 12.764756 3 C py 75 -12.552167 3 C pz
162 10.543312 6 C pz 104 -10.441623 4 C pz
101 -10.038095 4 C s 275 9.374207 10 C s
Vector 82 Occ=0.000000D+00 E= 2.241114D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.249370 2 C s 159 -16.316782 6 C s
72 -11.603365 3 C s 132 -10.069568 5 C py
219 -8.648681 8 C py 104 -8.544020 4 C pz
46 -7.564821 2 C pz 162 6.141802 6 C pz
101 6.019526 4 C s 102 5.825597 4 C px
Vector 83 Occ=0.000000D+00 E= 2.351204D-01
MO Center= 4.1D-01, -4.1D-01, 4.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.038554 3 C s 219 -12.321023 8 C py
275 -11.430017 10 C s 130 -9.517212 5 C s
73 6.781408 3 C px 220 -5.646516 8 C pz
104 -5.221515 4 C pz 75 -4.783197 3 C pz
213 4.476905 8 C s 217 4.285256 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411842D-01
MO Center= 4.6D-02, 1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.077483 5 C s 72 47.166167 3 C s
104 -26.303580 4 C pz 75 -24.149904 3 C pz
43 19.191655 2 C s 102 18.500828 4 C px
133 -15.805985 5 C pz 132 -14.196031 5 C py
73 12.688829 3 C px 103 11.424241 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460633D-01
MO Center= 6.3D-02, -1.1D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.779292 3 C s 130 -15.027027 5 C s
101 -14.444153 4 C s 159 13.036760 6 C s
43 -11.965785 2 C s 275 11.454191 10 C s
74 9.907541 3 C py 219 8.553473 8 C py
104 -7.570715 4 C pz 75 7.186953 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.519313D-01
MO Center= 4.7D-01, -5.2D-02, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.291064 5 C s 72 22.089749 3 C s
104 -12.352889 4 C pz 75 -11.767812 3 C pz
132 -10.989374 5 C py 73 10.912942 3 C px
219 -10.365813 8 C py 43 9.867089 2 C s
306 7.004722 11 C py 133 -6.926157 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.575741D-01
MO Center= 2.3D-01, 2.4D-01, 3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.818491 3 C s 130 -18.028652 5 C s
104 -11.574416 4 C pz 219 10.820567 8 C py
306 -8.539134 11 C py 101 -7.359450 4 C s
74 7.239464 3 C py 393 -5.838432 19 H s
102 4.694391 4 C px 73 4.624458 3 C px
Vector 88 Occ=0.000000D+00 E= 2.618211D-01
MO Center= 1.5D-01, 6.8D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.335314 2 C s 72 -44.383469 3 C s
159 -39.731094 6 C s 101 25.407258 4 C s
75 -19.637946 3 C pz 74 -16.215526 3 C py
161 -14.766559 6 C py 73 11.950490 3 C px
130 11.482269 5 C s 162 -10.859637 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670884D-01
MO Center= -3.5D-01, 1.7D-01, 5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.068422 2 C s 159 -40.299235 6 C s
72 -27.335089 3 C s 75 -26.004373 3 C pz
101 23.299450 4 C s 132 -18.709203 5 C py
73 15.335938 3 C px 275 10.293537 10 C s
104 -9.995392 4 C pz 74 -9.845933 3 C py
Vector 90 Occ=0.000000D+00 E= 2.728274D-01
MO Center= -2.9D-01, 5.6D-01, 7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.121494 3 C s 130 -15.768125 5 C s
133 -7.774484 5 C pz 43 -7.415837 2 C s
275 7.347146 10 C s 307 7.234411 11 C pz
162 6.759405 6 C pz 101 -6.368013 4 C s
75 -6.127434 3 C pz 104 -5.260563 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.770731D-01
MO Center= 7.6D-01, 6.7D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.506050 2 C s 159 -29.497740 6 C s
75 -22.950215 3 C pz 133 -16.291611 5 C pz
73 14.034847 3 C px 101 13.573308 4 C s
130 -13.478169 5 C s 104 -11.668677 4 C pz
131 10.143747 5 C px 161 -8.790538 6 C py
Vector 92 Occ=0.000000D+00 E= 2.873822D-01
MO Center= -2.8D-02, -2.6D-01, -9.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.388697 3 C s 130 -24.484700 5 C s
275 -17.660132 10 C s 104 -13.773177 4 C pz
219 -10.096746 8 C py 102 8.678304 4 C px
132 -7.873450 5 C py 75 -6.881967 3 C pz
133 -6.340498 5 C pz 307 6.175448 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901779D-01
MO Center= -1.5D-01, 3.1D-01, 7.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.608606 2 C s 130 -19.764201 5 C s
75 -15.099389 3 C pz 72 14.252011 3 C s
275 -13.608461 10 C s 132 -12.317182 5 C py
104 -12.049630 4 C pz 159 -10.265139 6 C s
73 9.275713 3 C px 102 7.618368 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935403D-01
MO Center= -9.7D-03, 7.4D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.433887 3 C pz 307 10.388644 11 C pz
72 10.328357 3 C s 219 -10.189685 8 C py
220 -10.154612 8 C pz 130 -8.778730 5 C s
133 -7.618577 5 C pz 73 6.022515 3 C px
162 5.913290 6 C pz 104 -5.698266 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.044582D-01
MO Center= -3.9D-02, 6.3D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.441900 5 C s 43 -28.440450 2 C s
72 -26.530247 3 C s 104 25.707952 4 C pz
75 22.709748 3 C pz 132 21.438109 5 C py
159 16.745360 6 C s 102 -16.370287 4 C px
73 -13.617685 3 C px 46 9.591430 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136147D-01
MO Center= -3.0D-01, -1.3D+00, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.732365 3 C s 130 -12.457919 5 C s
43 -11.914785 2 C s 159 10.037205 6 C s
101 -8.529884 4 C s 74 7.389406 3 C py
275 5.600912 10 C s 161 4.964676 6 C py
160 -3.828990 6 C px 104 -3.684791 4 C pz
Vector 97 Occ=0.000000D+00 E= 3.233134D-01
MO Center= -5.7D-02, -4.3D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.656221 3 C s 130 -31.936945 5 C s
43 -22.277406 2 C s 159 20.321301 6 C s
101 -17.523001 4 C s 104 -14.531992 4 C pz
74 13.230814 3 C py 161 9.974171 6 C py
102 9.270365 4 C px 219 -6.603322 8 C py
Vector 98 Occ=0.000000D+00 E= 3.289318D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.363856 3 C s 130 -32.714178 5 C s
43 17.107052 2 C s 104 -15.978106 4 C pz
133 -13.433327 5 C pz 75 -13.308610 3 C pz
74 12.830089 3 C py 102 10.017583 4 C px
73 8.254021 3 C px 131 7.963398 5 C px
Vector 99 Occ=0.000000D+00 E= 3.389391D-01
MO Center= 4.0D-01, 7.3D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.536278 5 C s 72 7.836058 3 C s
246 6.047997 9 O s 161 5.679255 6 C py
132 -5.560574 5 C py 343 5.339858 14 H s
101 -5.277911 4 C s 104 -5.291901 4 C pz
126 -5.132622 5 C s 219 -5.029472 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486431D-01
MO Center= 4.4D-01, -4.0D-01, -9.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.181885 2 C s 159 -16.858798 6 C s
72 -16.262784 3 C s 74 -13.422992 3 C py
219 -11.789804 8 C py 132 -10.649439 5 C py
101 10.415151 4 C s 306 9.723191 11 C py
75 -6.329286 3 C pz 103 5.749323 4 C py
Vector 101 Occ=0.000000D+00 E= 3.578243D-01
MO Center= 5.7D-01, -1.9D-01, -8.7D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.841120 3 C s 43 21.173085 2 C s
159 -18.301213 6 C s 103 -11.545862 4 C py
75 -11.486479 3 C pz 101 11.079771 4 C s
161 -10.232096 6 C py 130 8.660224 5 C s
246 -8.499652 9 O s 73 7.335232 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596784D-01
MO Center= -4.4D-01, 5.4D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.705506 3 C s 130 -22.728859 5 C s
159 21.334996 6 C s 43 -18.651448 2 C s
74 18.302028 3 C py 101 -15.848840 4 C s
306 -10.633314 11 C py 104 -8.283987 4 C pz
275 7.667320 10 C s 393 -6.710813 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634287D-01
MO Center= 1.0D-01, 3.5D-02, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.609148 2 C s 130 -11.737977 5 C s
104 -9.230047 4 C pz 132 -7.823803 5 C py
159 -7.731054 6 C s 75 -7.460315 3 C pz
102 6.041749 4 C px 72 5.252239 3 C s
103 5.201385 4 C py 188 -4.485213 7 O s
Vector 104 Occ=0.000000D+00 E= 3.663174D-01
MO Center= -2.7D-02, 1.4D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.525209 2 C s 159 -20.785998 6 C s
75 -12.810612 3 C pz 162 -10.072980 6 C pz
104 -9.870260 4 C pz 72 -9.035496 3 C s
130 -8.660933 5 C s 101 8.417682 4 C s
73 8.002985 3 C px 161 -7.880163 6 C py
Vector 105 Occ=0.000000D+00 E= 3.813827D-01
MO Center= 7.9D-02, 1.3D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.064854 3 C s 130 -21.992747 5 C s
43 9.914934 2 C s 104 -8.922321 4 C pz
74 8.122632 3 C py 132 -8.003092 5 C py
75 -7.261669 3 C pz 188 7.191020 7 O s
14 -5.989677 1 O s 102 5.960789 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864074D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.089034 3 C s 130 -10.855534 5 C s
104 -5.782481 4 C pz 68 4.913634 3 C s
103 4.243135 4 C py 75 -3.935207 3 C pz
102 3.663804 4 C px 300 -3.454658 11 C s
275 -3.197203 10 C s 132 -3.025499 5 C py
Vector 107 Occ=0.000000D+00 E= 3.930431D-01
MO Center= 3.4D-01, -4.1D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.193834 3 C s 159 23.054290 6 C s
43 -22.877056 2 C s 101 -16.071315 4 C s
130 -14.005613 5 C s 74 13.382160 3 C py
219 9.609652 8 C py 275 9.452922 10 C s
75 8.555127 3 C pz 306 -6.979775 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292548D-01
MO Center= -2.2D-01, -5.5D-01, -1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.921661 5 C s 72 -12.104535 3 C s
75 11.886864 3 C pz 43 -10.606674 2 C s
104 8.213458 4 C pz 159 8.101254 6 C s
73 -7.245723 3 C px 133 6.617794 5 C pz
300 6.271082 11 C s 102 -5.379568 4 C px
Vector 109 Occ=0.000000D+00 E= 4.383955D-01
MO Center= -3.1D-02, -8.3D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.073194 2 C s 159 -7.212285 6 C s
72 -6.351770 3 C s 306 -4.842728 11 C py
39 -4.573210 2 C s 300 4.495026 11 C s
75 -4.224736 3 C pz 219 3.897662 8 C py
188 3.533489 7 O s 352 -3.281661 15 H s
Vector 110 Occ=0.000000D+00 E= 4.479771D-01
MO Center= 3.2D-01, -1.7D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.295866 2 C s 159 -28.281075 6 C s
75 -21.031952 3 C pz 101 15.248472 4 C s
72 -13.708712 3 C s 73 12.431953 3 C px
74 -10.168616 3 C py 188 9.015841 7 O s
132 -8.716660 5 C py 133 -8.413102 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.607098D-01
MO Center= 3.9D-02, 1.2D+00, 3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.256943 5 C s 72 -12.438685 3 C s
75 7.381869 3 C pz 104 5.833234 4 C pz
132 4.621251 5 C py 213 4.534183 8 C s
14 -4.470976 1 O s 73 -4.443514 3 C px
219 -4.362819 8 C py 275 -4.292237 10 C s
Vector 112 Occ=0.000000D+00 E= 4.665468D-01
MO Center= 7.8D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.213332 2 C s 300 6.784168 11 C s
159 -5.914034 6 C s 155 -5.313325 6 C s
188 5.286903 7 O s 97 -4.523232 4 C s
162 4.482146 6 C pz 213 -4.104843 8 C s
130 -3.515936 5 C s 75 -3.176331 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803413D-01
MO Center= -4.9D-01, 9.2D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.367189 3 C s 43 -15.936362 2 C s
159 13.041346 6 C s 130 -10.068110 5 C s
39 -7.426505 2 C s 101 -7.133193 4 C s
14 5.313811 1 O s 126 5.101474 5 C s
188 -4.928999 7 O s 74 4.859081 3 C py
Vector 114 Occ=0.000000D+00 E= 4.843853D-01
MO Center= 1.2D-01, 6.4D-01, -1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.812028 2 C s 219 -4.617390 8 C py
300 4.320346 11 C s 126 4.242424 5 C s
97 -3.959366 4 C s 75 -3.770951 3 C pz
271 -3.317015 10 C s 275 -3.160868 10 C s
159 -3.034762 6 C s 220 -2.984419 8 C pz
Vector 115 Occ=0.000000D+00 E= 5.044882D-01
MO Center= -2.2D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.645755 4 C s 75 12.444382 3 C pz
130 12.037624 5 C s 43 -9.711284 2 C s
126 -8.297613 5 C s 159 8.167133 6 C s
73 -7.864219 3 C px 132 7.312326 5 C py
300 6.901617 11 C s 72 -5.967715 3 C s
center of mass
--------------
x = 0.06034237 y = 0.06954595 z = 0.08792903
moments of inertia (a.u.)
------------------
2952.910652451131 381.376829410966 676.401465867876
381.376829410966 1630.428063788907 -894.306937044835
676.401465867876 -894.306937044835 2142.089243896047
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.633616 -2.602413 -2.602413 5.838441
1 0 1 0 -0.870602 -0.691530 -0.691530 0.512457
1 0 0 1 -1.521814 -1.899953 -1.899953 2.278092
2 2 0 0 -47.712245 -135.725162 -135.725162 223.738078
2 1 1 0 5.443043 98.209122 98.209122 -190.975202
2 1 0 1 -1.869878 181.101599 181.101599 -364.073077
2 0 2 0 -51.882783 -500.471664 -500.471664 949.060545
2 0 1 1 -6.303261 -239.676596 -239.676596 473.049930
2 0 0 2 -46.156045 -355.885445 -355.885445 665.614844
Line search:
step= 1.00 grad=-1.5D-06 hess=-2.1D-07 energy= -535.491352 mode=accept
new step= 1.00 predicted energy= -535.491352
--------
Step 20
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33362374 2.73817973 2.51183707
2 C 6.0000 -1.22191362 1.55791464 2.26177402
3 C 6.0000 -0.52184122 1.00534057 1.08944085
4 C 6.0000 0.08743033 1.84193408 0.15041355
5 C 6.0000 0.74038202 1.28047589 -0.92773176
6 C 6.0000 0.80616703 -0.10591898 -1.10020208
7 O 8.0000 1.50022297 -0.65064177 -2.14541243
8 C 6.0000 0.17420257 -0.95725572 -0.17676655
9 O 8.0000 0.16649455 -2.32017983 -0.20476725
10 C 6.0000 0.25654090 -3.04332442 -1.43761573
11 C 6.0000 -0.47228595 -0.37511920 0.90962203
12 H 1.0000 -1.66273530 0.79780428 2.93696830
13 H 1.0000 0.04359121 2.91268568 0.28481088
14 H 1.0000 1.23116056 1.91396727 -1.65795571
15 H 1.0000 1.86686347 0.05667666 -2.68487184
16 H 1.0000 0.02144306 -4.07152519 -1.17688074
17 H 1.0000 1.25237004 -2.98807710 -1.86702195
18 H 1.0000 -0.47436221 -2.67569885 -2.15895375
19 H 1.0000 -0.94560317 -1.03779810 1.62255396
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3586148223
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.8384411884 0.5124574601 2.2780916347
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.27490E-07
Largest S eigenvalue : 8.41060E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.27D-07 1.59D-06 3.55D-06 6.01D-06 8.41D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1238.4
Time prior to 1st pass: 1238.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913524639 -1.12D+03 4.46D-07 1.40D-08 1243.4
d= 0,ls=0.0,diis 2 -535.4913524604 3.55D-09 3.02D-07 5.27D-08 1248.3
Total DFT energy = -535.491352460360
One electron energy = -1881.051667850488
Coulomb energy = 836.439884961247
Exchange-Corr. energy = -72.238184393374
Nuclear repulsion energy = 581.358614822256
Numeric. integr. density = 79.999988889970
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019330D+01
MO Center= -2.6D-01, 1.4D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.426381 3 C s 88 -0.368911 4 C s
60 0.341455 3 C s 89 -0.295482 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097629D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466903 7 O s 184 0.319832 7 O s
238 0.182784 9 O s 176 -0.158449 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071032D+00
MO Center= 3.6D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469698 9 O s 242 0.325499 9 O s
180 -0.201058 7 O s 184 -0.163446 7 O s
213 0.158580 8 C s 234 -0.158615 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046800D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483219 1 O s 10 0.315315 1 O s
35 0.215115 2 C s 2 -0.164865 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780601D-01
MO Center= 8.3D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221755 3 C s 296 0.216817 11 C s
93 0.209542 4 C s 122 0.198387 5 C s
151 0.173748 6 C s 209 0.172786 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804958D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.260765 8 C s 93 -0.237013 4 C s
122 -0.201106 5 C s 267 -0.193057 10 C s
296 0.176103 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783676D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270332 3 C s 151 -0.249559 6 C s
122 -0.211712 5 C s 296 0.176996 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112128D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332187 10 C s 93 -0.170328 4 C s
151 0.156946 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671513D-01
MO Center= 6.7D-02, -7.7D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218369 11 C s 35 0.201532 2 C s
151 0.174315 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445653D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229604 4 C s 35 -0.188878 2 C s
122 -0.188064 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805211D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223779 2 C s 209 0.171414 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745802D-01
MO Center= 6.8D-01, -4.8D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194564 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342873D-01
MO Center= -9.3D-02, 8.5D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121748 9 O py 38 0.120273 2 C pz
321 0.111053 12 H s 96 -0.109579 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088168D-01
MO Center= -1.5D-02, -5.1D-01, 5.9D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163112 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911894D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191609 3 C s 130 -0.154833 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815471D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181317 9 O px 268 0.181102 10 C px
243 0.156778 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594365D-01
MO Center= -3.8D-02, 6.9D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139100 6 C s 299 0.137470 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501564D-01
MO Center= -1.1D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127451 7 O py 298 0.119771 11 C py
8 0.117686 1 O py 391 -0.116065 19 H s
Vector 29 Occ=2.000000D+00 E=-4.448910D-01
MO Center= 3.9D-02, -7.3D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.142337 10 C py
Vector 30 Occ=2.000000D+00 E=-4.343001D-01
MO Center= 4.8D-01, -3.6D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192871 7 O px 185 0.168680 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216235D-01
MO Center= -8.0D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190804 1 O py 72 -0.180782 3 C s
182 -0.164444 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065692D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219083 1 O px 36 0.188207 2 C px
11 0.181941 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957274D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194007 7 O py 186 0.159840 7 O py
96 -0.150960 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857129D-01
MO Center= 4.2D-03, 2.4D-01, 2.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183677 4 C py 66 -0.154946 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703489D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.147223 7 O px 185 0.136762 7 O px
239 -0.132921 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437277D-01
MO Center= 1.2D-01, -6.5D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.190326 9 O pz 245 0.176386 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.267845D-01
MO Center= 2.1D-01, -1.0D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252502 9 O px 243 0.238515 9 O px
235 0.173899 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660774D-01
MO Center= 7.3D-02, 4.8D-01, 8.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189073 5 C px 297 -0.178855 11 C px
127 0.167360 5 C px 301 -0.156383 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620051D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325092 1 O pz 13 0.302825 1 O pz
5 0.225095 1 O pz 43 0.204170 2 C s
7 -0.180339 1 O px 11 -0.168068 1 O px
322 -0.164703 12 H s
Vector 40 Occ=2.000000D+00 E=-2.357545D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207423 9 O px 243 0.203695 9 O px
210 -0.161943 8 C px 214 -0.157370 8 C px
Vector 41 Occ=0.000000D+00 E=-6.736606D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274455 2 C px 156 0.208771 6 C px
11 -0.201635 1 O px 36 0.202425 2 C px
102 -0.188344 4 C px 7 -0.186242 1 O px
73 0.185533 3 C px 42 0.166937 2 C pz
152 0.156494 6 C px 158 0.152932 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.003103D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.524546 8 C py 305 -0.477142 11 C px
275 0.463415 10 C s 131 -0.427185 5 C px
220 0.422989 8 C pz 102 0.341699 4 C px
218 0.342121 8 C px 307 -0.314782 11 C pz
133 -0.306387 5 C pz 127 -0.280332 5 C px
Vector 43 Occ=0.000000D+00 E=-2.470792D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.719039 14 H s 275 -1.555569 10 C s
43 -1.109032 2 C s 353 1.088947 15 H s
133 1.075972 5 C pz 75 0.916637 3 C pz
131 -0.782182 5 C px 219 -0.696948 8 C py
383 0.573860 18 H s 132 -0.565359 5 C py
Vector 44 Occ=0.000000D+00 E=-3.139648D-03
MO Center= -1.7D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.225177 10 C s 43 1.858516 2 C s
393 -1.616320 19 H s 383 -1.485197 18 H s
363 -1.388149 16 H s 130 -1.377593 5 C s
343 1.128480 14 H s 75 -1.079210 3 C pz
306 -1.053445 11 C py 307 1.047117 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.516378D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.494077 3 C s 343 -2.389059 14 H s
43 2.347746 2 C s 133 -2.058083 5 C pz
393 -2.002630 19 H s 323 -1.960414 12 H s
75 -1.684393 3 C pz 130 -1.413298 5 C s
306 -1.381739 11 C py 131 1.351550 5 C px
Vector 46 Occ=0.000000D+00 E= 1.497802D-02
MO Center= 6.5D-04, 3.2D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.270847 5 C s 275 2.246887 10 C s
333 -2.215632 13 H s 393 2.081693 19 H s
43 -1.901084 2 C s 343 -1.679975 14 H s
72 -1.631950 3 C s 306 1.549745 11 C py
103 1.477862 4 C py 383 -1.237840 18 H s
Vector 47 Occ=0.000000D+00 E= 2.310274D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.498329 3 C s 130 -2.405570 5 C s
383 -2.389866 18 H s 363 2.152000 16 H s
275 -1.713823 10 C s 373 1.560947 17 H s
219 -1.214828 8 C py 75 -1.151644 3 C pz
102 0.953291 4 C px 104 -0.904080 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.729869D-02
MO Center= -3.0D-01, -1.5D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.497633 3 C s 130 -5.242849 5 C s
323 2.883159 12 H s 43 -2.501214 2 C s
104 -2.440760 4 C pz 101 -2.186651 4 C s
162 1.820253 6 C pz 393 -1.805369 19 H s
74 1.417554 3 C py 159 1.416743 6 C s
Vector 49 Occ=0.000000D+00 E= 2.924538D-02
MO Center= 1.8D-01, -9.0D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.165885 5 C s 363 2.991279 16 H s
43 2.953610 2 C s 333 -2.724707 13 H s
103 2.704489 4 C py 275 2.592553 10 C s
159 -2.311229 6 C s 277 1.927813 10 C py
393 1.808491 19 H s 373 -1.787705 17 H s
Vector 50 Occ=0.000000D+00 E= 3.756439D-02
MO Center= -5.9D-02, -6.6D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.143757 2 C s 383 2.373327 18 H s
159 -2.340610 6 C s 75 -2.003375 3 C pz
373 -1.989527 17 H s 333 -1.724581 13 H s
72 -1.532937 3 C s 101 1.449967 4 C s
132 -1.218386 5 C py 103 1.201405 4 C py
Vector 51 Occ=0.000000D+00 E= 4.839449D-02
MO Center= -8.0D-02, -2.1D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.092765 3 C s 343 -3.608536 14 H s
393 -3.435858 19 H s 130 -3.252952 5 C s
363 3.182488 16 H s 373 -2.761039 17 H s
333 2.740441 13 H s 133 -2.453069 5 C pz
307 2.107115 11 C pz 103 -2.045287 4 C py
Vector 52 Occ=0.000000D+00 E= 5.669268D-02
MO Center= 1.0D-01, 5.0D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.109868 14 H s 333 -4.254620 13 H s
132 -3.734006 5 C py 219 -3.007252 8 C py
101 2.748573 4 C s 393 -2.753308 19 H s
103 2.733009 4 C py 323 2.678767 12 H s
74 -2.210095 3 C py 353 -2.179618 15 H s
Vector 53 Occ=0.000000D+00 E= 6.019738D-02
MO Center= -1.8D-02, 3.7D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.825831 3 C s 130 -4.522127 5 C s
343 3.159117 14 H s 393 -2.946521 19 H s
104 -2.376580 4 C pz 333 -2.372022 13 H s
323 2.208169 12 H s 73 2.183184 3 C px
373 2.031348 17 H s 103 1.997506 4 C py
Vector 54 Occ=0.000000D+00 E= 6.685379D-02
MO Center= 5.4D-01, -8.0D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.361114 3 C s 43 -8.144014 2 C s
130 -6.231349 5 C s 101 -5.827305 4 C s
159 5.712609 6 C s 74 3.641087 3 C py
161 2.385986 6 C py 275 2.235044 10 C s
73 -1.935115 3 C px 46 1.835002 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.102981D-02
MO Center= -8.1D-01, 4.8D-02, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.561482 3 C s 130 -8.446138 5 C s
101 -3.510873 4 C s 43 -3.261948 2 C s
104 -2.852344 4 C pz 75 -2.710349 3 C pz
159 2.400380 6 C s 307 2.353795 11 C pz
393 -2.321670 19 H s 74 2.218355 3 C py
Vector 56 Occ=0.000000D+00 E= 8.432510D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.288669 2 C s 75 -11.053275 3 C pz
159 -9.580214 6 C s 133 -8.587950 5 C pz
73 6.977298 3 C px 101 6.243759 4 C s
343 -5.651090 14 H s 131 5.526183 5 C px
130 -5.011376 5 C s 161 -4.435531 6 C py
Vector 57 Occ=0.000000D+00 E= 8.665476D-02
MO Center= -6.6D-02, 9.9D-01, 5.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.778727 2 C s 159 -8.872525 6 C s
101 6.498520 4 C s 75 -5.517546 3 C pz
72 -4.765721 3 C s 74 -3.982497 3 C py
333 -3.941302 13 H s 132 -3.871314 5 C py
133 -3.454370 5 C pz 103 3.017331 4 C py
Vector 58 Occ=0.000000D+00 E= 9.595486D-02
MO Center= -2.7D-01, -9.2D-01, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.664486 2 C s 219 6.421853 8 C py
306 -4.178140 11 C py 275 3.857770 10 C s
75 -3.695733 3 C pz 373 3.608239 17 H s
133 -3.394156 5 C pz 383 -3.262274 18 H s
393 -3.156271 19 H s 130 -2.958866 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011224D-01
MO Center= 3.7D-01, -3.6D-01, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.797198 2 C s 219 5.370805 8 C py
159 -3.384880 6 C s 306 -3.150539 11 C py
275 3.093635 10 C s 131 2.950501 5 C px
343 -2.918752 14 H s 160 -2.826459 6 C px
133 -2.681661 5 C pz 75 -2.464396 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055242D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.055878 2 C s 75 -9.462730 3 C pz
159 -9.096927 6 C s 133 -7.428033 5 C pz
275 -7.406495 10 C s 393 -6.534613 19 H s
130 -6.251856 5 C s 73 5.733748 3 C px
162 5.157486 6 C pz 101 5.076449 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122822D-01
MO Center= 5.9D-01, 1.0D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.105040 2 C s 72 -13.480514 3 C s
159 -12.546820 6 C s 132 -6.247919 5 C py
343 5.761604 14 H s 101 5.506285 4 C s
75 -4.703576 3 C pz 46 -4.653251 2 C pz
74 -4.232443 3 C py 161 -4.058955 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142422D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.932700 3 C s 275 8.892025 10 C s
307 6.236097 11 C pz 393 -6.162657 19 H s
130 -5.311056 5 C s 306 -4.736710 11 C py
305 -4.395662 11 C px 323 -3.794877 12 H s
75 -3.285974 3 C pz 74 3.047050 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188718D-01
MO Center= 4.0D-01, 6.0D-01, -9.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.895780 3 C s 130 -10.157962 5 C s
159 7.475059 6 C s 275 7.005333 10 C s
43 -6.303787 2 C s 101 -5.778151 4 C s
74 5.596811 3 C py 104 -3.789443 4 C pz
103 3.504211 4 C py 343 -3.358099 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259488D-01
MO Center= -1.7D-02, -1.7D+00, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.495453 3 C s 43 -14.981760 2 C s
130 -14.654538 5 C s 159 12.200494 6 C s
275 -12.139873 10 C s 219 -8.736840 8 C py
101 -7.420955 4 C s 162 5.940286 6 C pz
74 5.631569 3 C py 307 4.896348 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280456D-01
MO Center= -2.8D-01, -9.0D-01, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.660426 2 C s 159 -9.193143 6 C s
72 -5.966994 3 C s 275 -5.659382 10 C s
101 5.028199 4 C s 75 -4.787339 3 C pz
219 4.265175 8 C py 73 4.233366 3 C px
306 -4.218038 11 C py 161 -3.704519 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314659D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.928198 3 C s 130 -6.516642 5 C s
43 4.403161 2 C s 323 -3.935428 12 H s
104 -3.797222 4 C pz 363 3.400653 16 H s
74 3.288919 3 C py 219 3.232934 8 C py
277 2.815173 10 C py 131 2.679183 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395745D-01
MO Center= -4.2D-02, -9.1D-01, 3.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.371943 16 H s 277 4.047153 10 C py
373 -3.432052 17 H s 275 2.863445 10 C s
305 -2.396415 11 C px 306 2.352900 11 C py
74 -2.209807 3 C py 162 2.095227 6 C pz
43 -2.038791 2 C s 383 -2.043689 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405868D-01
MO Center= -5.4D-01, -4.8D-01, 5.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.540927 3 C s 43 -13.174905 2 C s
159 11.672925 6 C s 101 -7.363441 4 C s
74 6.609984 3 C py 130 -6.214774 5 C s
75 5.610119 3 C pz 46 5.257498 2 C pz
220 4.268853 8 C pz 161 4.241113 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455547D-01
MO Center= -5.1D-01, 3.1D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.236667 2 C s 159 -10.534794 6 C s
132 -8.373007 5 C py 73 7.819909 3 C px
104 -7.672584 4 C pz 75 -7.418784 3 C pz
130 -7.350455 5 C s 46 -6.876796 2 C pz
101 6.139945 4 C s 323 6.157183 12 H s
Vector 70 Occ=0.000000D+00 E= 1.492453D-01
MO Center= -3.0D-01, 2.9D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.728810 3 C s 130 -6.285855 5 C s
104 -5.289429 4 C pz 103 -5.103642 4 C py
323 4.938685 12 H s 101 -4.897029 4 C s
159 4.866080 6 C s 275 -4.809955 10 C s
43 -4.290466 2 C s 102 3.917376 4 C px
Vector 71 Occ=0.000000D+00 E= 1.505938D-01
MO Center= 5.1D-01, 1.2D+00, -9.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.939602 2 C s 159 -9.210280 6 C s
103 8.721433 4 C py 333 -8.501555 13 H s
132 -8.448048 5 C py 75 -7.757684 3 C pz
101 7.328660 4 C s 130 -6.793512 5 C s
102 5.999302 4 C px 343 5.687460 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602615D-01
MO Center= 4.9D-02, 5.5D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.503989 14 H s 132 -7.112144 5 C py
133 5.861355 5 C pz 162 -5.880961 6 C pz
72 -5.190589 3 C s 220 4.726112 8 C pz
103 4.525610 4 C py 333 -3.773000 13 H s
353 -3.080909 15 H s 393 -2.922164 19 H s
Vector 73 Occ=0.000000D+00 E= 1.639753D-01
MO Center= 4.3D-01, -2.9D-01, 7.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.690509 2 C s 72 -13.501105 3 C s
159 -12.986205 6 C s 75 -10.783212 3 C pz
101 9.288807 4 C s 130 5.037292 5 C s
133 -4.905089 5 C pz 307 4.418951 11 C pz
74 -4.306894 3 C py 393 -4.226184 19 H s
Vector 74 Occ=0.000000D+00 E= 1.641906D-01
MO Center= -4.3D-01, -9.7D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.592320 3 C s 130 -24.744049 5 C s
104 -11.214977 4 C pz 101 -11.153993 4 C s
43 -9.936106 2 C s 74 9.874456 3 C py
159 9.256862 6 C s 393 -8.920323 19 H s
102 6.934691 4 C px 323 5.513196 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708044D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.680657 3 C s 130 -5.637826 5 C s
103 5.183176 4 C py 43 -4.449148 2 C s
333 -4.304053 13 H s 306 3.739303 11 C py
307 3.479450 11 C pz 343 3.443055 14 H s
132 -3.244240 5 C py 45 2.925291 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810807D-01
MO Center= -4.5D-01, 5.3D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.022060 2 C s 130 -10.469920 5 C s
72 7.412223 3 C s 75 -7.236568 3 C pz
133 -6.468388 5 C pz 102 6.318405 4 C px
104 -5.741014 4 C pz 333 5.704090 13 H s
159 -5.631158 6 C s 103 -4.761853 4 C py
Vector 77 Occ=0.000000D+00 E= 1.823820D-01
MO Center= 5.3D-01, -1.0D+00, -9.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.210402 5 C s 43 -17.795399 2 C s
104 14.682775 4 C pz 72 -13.586969 3 C s
75 11.751060 3 C pz 159 9.609247 6 C s
132 8.334544 5 C py 73 -7.668071 3 C px
102 -7.331650 4 C px 218 -6.473345 8 C px
Vector 78 Occ=0.000000D+00 E= 1.927426D-01
MO Center= 1.6D-01, 1.6D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.875387 2 C s 72 -17.343319 3 C s
159 -15.131270 6 C s 101 9.105515 4 C s
46 -6.084592 2 C pz 73 5.473908 3 C px
131 5.049734 5 C px 74 -4.589419 3 C py
104 -4.523729 4 C pz 130 4.375277 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977991D-01
MO Center= -7.9D-02, -1.9D-02, 8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.308975 2 C s 75 -10.611350 3 C pz
130 -10.418101 5 C s 159 -10.408991 6 C s
73 10.131316 3 C px 161 -7.874329 6 C py
131 7.426636 5 C px 306 -6.492730 11 C py
133 -6.440887 5 C pz 104 -5.727717 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023124D-01
MO Center= 2.5D-01, 1.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.284380 3 C s 130 -37.078578 5 C s
104 -16.733351 4 C pz 101 -13.984308 4 C s
74 11.104959 3 C py 159 10.046402 6 C s
102 9.701947 4 C px 43 -8.509660 2 C s
161 6.722162 6 C py 132 -5.524972 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072259D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.667898 3 C s 130 -31.642868 5 C s
133 -14.383290 5 C pz 219 13.648047 8 C py
74 12.765243 3 C py 75 -12.552377 3 C pz
162 10.543599 6 C pz 104 -10.442244 4 C pz
101 -10.038706 4 C s 275 9.373939 10 C s
Vector 82 Occ=0.000000D+00 E= 2.241112D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.249655 2 C s 159 -16.316984 6 C s
72 -11.603784 3 C s 132 -10.069588 5 C py
219 -8.648982 8 C py 104 -8.543989 4 C pz
46 -7.564901 2 C pz 162 6.141730 6 C pz
101 6.019823 4 C s 102 5.825509 4 C px
Vector 83 Occ=0.000000D+00 E= 2.351201D-01
MO Center= 4.1D-01, -4.1D-01, 4.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.037109 3 C s 219 -12.321112 8 C py
275 -11.430275 10 C s 130 -9.515497 5 C s
73 6.781140 3 C px 220 -5.646403 8 C pz
104 -5.220604 4 C pz 75 -4.782579 3 C pz
213 4.476865 8 C s 217 4.285317 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411840D-01
MO Center= 4.6D-02, 1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.077228 5 C s 72 47.165839 3 C s
104 -26.303439 4 C pz 75 -24.150237 3 C pz
43 19.192008 2 C s 102 18.500674 4 C px
133 -15.806196 5 C pz 132 -14.196035 5 C py
73 12.689135 3 C px 103 11.424273 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460631D-01
MO Center= 6.3D-02, -1.1D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.780390 3 C s 130 -15.028057 5 C s
101 -14.444254 4 C s 159 13.036742 6 C s
43 -11.965634 2 C s 275 11.454246 10 C s
74 9.907659 3 C py 219 8.553326 8 C py
104 -7.571243 4 C pz 75 7.186514 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.519308D-01
MO Center= 4.7D-01, -5.2D-02, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.290495 5 C s 72 22.090213 3 C s
104 -12.352221 4 C pz 75 -11.767033 3 C pz
132 -10.989275 5 C py 73 10.912297 3 C px
219 -10.366592 8 C py 43 9.865182 2 C s
306 7.005296 11 C py 133 -6.925836 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.575738D-01
MO Center= 2.3D-01, 2.4D-01, 3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.814925 3 C s 130 -18.029020 5 C s
104 -11.575403 4 C pz 219 10.820130 8 C py
306 -8.538818 11 C py 101 -7.356591 4 C s
74 7.237682 3 C py 393 -5.838259 19 H s
102 4.694849 4 C px 73 4.626569 3 C px
Vector 88 Occ=0.000000D+00 E= 2.618212D-01
MO Center= 1.5D-01, 6.8D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.333806 2 C s 72 -44.384168 3 C s
159 -39.730535 6 C s 101 25.407285 4 C s
75 -19.637248 3 C pz 74 -16.216045 3 C py
161 -14.766162 6 C py 73 11.949822 3 C px
130 11.483658 5 C s 162 -10.859561 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670887D-01
MO Center= -3.5D-01, 1.7D-01, 5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.069294 2 C s 159 -40.300022 6 C s
72 -27.334734 3 C s 75 -26.005452 3 C pz
101 23.299888 4 C s 132 -18.709290 5 C py
73 15.336500 3 C px 275 10.294017 10 C s
104 -9.995617 4 C pz 74 -9.846143 3 C py
Vector 90 Occ=0.000000D+00 E= 2.728279D-01
MO Center= -2.9D-01, 5.6D-01, 7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.121828 3 C s 130 -15.766717 5 C s
133 -7.774498 5 C pz 43 -7.418710 2 C s
275 7.346342 10 C s 307 7.233722 11 C pz
162 6.759294 6 C pz 101 -6.368865 4 C s
75 -6.126244 3 C pz 104 -5.259476 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.770725D-01
MO Center= 7.6D-01, 6.7D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.506407 2 C s 159 -29.497838 6 C s
75 -22.950186 3 C pz 133 -16.291522 5 C pz
73 14.034831 3 C px 101 13.573417 4 C s
130 -13.478313 5 C s 104 -11.668779 4 C pz
131 10.143686 5 C px 161 -8.790532 6 C py
Vector 92 Occ=0.000000D+00 E= 2.873820D-01
MO Center= -2.7D-02, -2.6D-01, -9.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.392736 3 C s 130 -24.490450 5 C s
275 -17.663070 10 C s 104 -13.776654 4 C pz
219 -10.098428 8 C py 102 8.680539 4 C px
132 -7.876872 5 C py 75 -6.886262 3 C pz
133 -6.342434 5 C pz 307 6.176985 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901783D-01
MO Center= -1.5D-01, 3.1D-01, 7.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.608336 2 C s 130 -19.757840 5 C s
75 -15.097631 3 C pz 72 14.244169 3 C s
275 -13.604380 10 C s 132 -12.314928 5 C py
104 -12.046057 4 C pz 159 -10.265968 6 C s
73 9.274668 3 C px 102 7.616088 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935404D-01
MO Center= -9.7D-03, 7.4D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.432647 3 C pz 307 10.388025 11 C pz
72 10.327862 3 C s 219 -10.189317 8 C py
220 -10.154133 8 C pz 130 -8.777622 5 C s
133 -7.618040 5 C pz 73 6.021887 3 C px
162 5.913078 6 C pz 104 -5.697586 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.044583D-01
MO Center= -3.9D-02, 6.3D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.443517 5 C s 43 -28.440439 2 C s
72 -26.532290 3 C s 104 25.708750 4 C pz
75 22.710208 3 C pz 132 21.438292 5 C py
159 16.745149 6 C s 102 -16.370799 4 C px
73 -13.617943 3 C px 46 9.591390 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136144D-01
MO Center= -3.0D-01, -1.3D+00, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.731203 3 C s 130 -12.456253 5 C s
43 -11.915897 2 C s 159 10.037853 6 C s
101 -8.529783 4 C s 74 7.389132 3 C py
275 5.600970 10 C s 161 4.964534 6 C py
160 -3.828841 6 C px 104 -3.683812 4 C pz
Vector 97 Occ=0.000000D+00 E= 3.233135D-01
MO Center= -5.7D-02, -4.3D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.655133 3 C s 130 -31.935607 5 C s
43 -22.278254 2 C s 159 20.321844 6 C s
101 -17.522887 4 C s 104 -14.531236 4 C pz
74 13.230514 3 C py 161 9.974125 6 C py
102 9.269900 4 C px 219 -6.603114 8 C py
Vector 98 Occ=0.000000D+00 E= 3.289319D-01
MO Center= -2.0D-01, 6.1D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.364935 3 C s 130 -32.714554 5 C s
43 17.105838 2 C s 104 -15.978192 4 C pz
133 -13.433150 5 C pz 75 -13.308166 3 C pz
74 12.830341 3 C py 102 10.017635 4 C px
73 8.253768 3 C px 131 7.963300 5 C px
Vector 99 Occ=0.000000D+00 E= 3.389390D-01
MO Center= 4.0D-01, 7.3D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.536965 5 C s 72 7.837794 3 C s
246 6.048077 9 O s 161 5.679751 6 C py
132 -5.560598 5 C py 343 5.339986 14 H s
101 -5.278659 4 C s 104 -5.292018 4 C pz
126 -5.132780 5 C s 219 -5.029422 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486429D-01
MO Center= 4.4D-01, -4.0D-01, -9.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.180854 2 C s 159 -16.858316 6 C s
72 -16.263704 3 C s 74 -13.422974 3 C py
219 -11.789654 8 C py 132 -10.648878 5 C py
101 10.415027 4 C s 306 9.723070 11 C py
75 -6.328649 3 C pz 103 5.749045 4 C py
Vector 101 Occ=0.000000D+00 E= 3.578239D-01
MO Center= 5.7D-01, -1.9D-01, -9.4D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.835674 3 C s 43 21.171551 2 C s
159 -18.299151 6 C s 103 -11.545968 4 C py
75 -11.486571 3 C pz 101 11.078107 4 C s
161 -10.231518 6 C py 130 8.656740 5 C s
246 -8.499533 9 O s 73 7.335324 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596786D-01
MO Center= -4.4D-01, 5.4D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.707124 3 C s 130 -22.728156 5 C s
159 21.338016 6 C s 43 -18.655602 2 C s
74 18.303209 3 C py 101 -15.850516 4 C s
306 -10.633200 11 C py 104 -8.282825 4 C pz
275 7.668194 10 C s 393 -6.710356 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634286D-01
MO Center= 1.0D-01, 3.6D-02, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.609838 2 C s 130 -11.741556 5 C s
104 -9.232016 4 C pz 132 -7.824482 5 C py
159 -7.730282 6 C s 75 -7.460599 3 C pz
102 6.042942 4 C px 72 5.256516 3 C s
103 5.200994 4 C py 188 -4.486486 7 O s
Vector 104 Occ=0.000000D+00 E= 3.663172D-01
MO Center= -2.7D-02, 1.4D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.524223 2 C s 159 -20.785621 6 C s
75 -12.810095 3 C pz 162 -10.072589 6 C pz
104 -9.869447 4 C pz 72 -9.036382 3 C s
130 -8.659696 5 C s 101 8.417503 4 C s
73 8.002699 3 C px 161 -7.880117 6 C py
Vector 105 Occ=0.000000D+00 E= 3.813828D-01
MO Center= 7.9D-02, 1.3D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.066191 3 C s 130 -21.993860 5 C s
43 9.915039 2 C s 104 -8.922879 4 C pz
74 8.122956 3 C py 132 -8.003412 5 C py
75 -7.262051 3 C pz 188 7.190970 7 O s
14 -5.989588 1 O s 102 5.961136 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864075D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.088842 3 C s 130 -10.854594 5 C s
104 -5.782109 4 C pz 68 4.913871 3 C s
103 4.242811 4 C py 75 -3.934312 3 C pz
102 3.663541 4 C px 300 -3.454503 11 C s
275 -3.196750 10 C s 132 -3.024780 5 C py
Vector 107 Occ=0.000000D+00 E= 3.930429D-01
MO Center= 3.4D-01, -4.1D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.193051 3 C s 159 23.053752 6 C s
43 -22.876462 2 C s 101 -16.071008 4 C s
130 -14.005284 5 C s 74 13.381983 3 C py
219 9.609655 8 C py 275 9.452898 10 C s
75 8.554998 3 C pz 306 -6.979712 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292547D-01
MO Center= -2.2D-01, -5.5D-01, -1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.921712 5 C s 72 -12.104402 3 C s
75 11.886859 3 C pz 43 -10.607204 2 C s
104 8.213534 4 C pz 159 8.101359 6 C s
73 -7.245744 3 C px 133 6.617852 5 C pz
300 6.270678 11 C s 102 -5.379628 4 C px
Vector 109 Occ=0.000000D+00 E= 4.383953D-01
MO Center= -3.1D-02, -8.3D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.071957 2 C s 159 -7.211269 6 C s
72 -6.353030 3 C s 306 -4.843280 11 C py
39 -4.573079 2 C s 300 4.495319 11 C s
75 -4.223341 3 C pz 219 3.898194 8 C py
188 3.533109 7 O s 352 -3.281618 15 H s
Vector 110 Occ=0.000000D+00 E= 4.479766D-01
MO Center= 3.2D-01, -1.7D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.296249 2 C s 159 -28.281312 6 C s
75 -21.032020 3 C pz 101 15.248634 4 C s
72 -13.709077 3 C s 73 12.432001 3 C px
74 -10.168722 3 C py 188 9.015873 7 O s
132 -8.716571 5 C py 133 -8.413168 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.607100D-01
MO Center= 3.9D-02, 1.2D+00, 3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.256870 5 C s 72 -12.437754 3 C s
75 7.382408 3 C pz 104 5.833347 4 C pz
132 4.621461 5 C py 213 4.534429 8 C s
14 -4.470899 1 O s 73 -4.443832 3 C px
219 -4.362853 8 C py 275 -4.292198 10 C s
Vector 112 Occ=0.000000D+00 E= 4.665463D-01
MO Center= 7.8D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.213738 2 C s 300 6.784355 11 C s
159 -5.914335 6 C s 155 -5.313309 6 C s
188 5.286981 7 O s 97 -4.523240 4 C s
162 4.482131 6 C pz 213 -4.104772 8 C s
130 -3.515599 5 C s 75 -3.176367 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803418D-01
MO Center= -4.9D-01, 9.2D-01, 6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.367117 3 C s 43 -15.936438 2 C s
159 13.041379 6 C s 130 -10.068282 5 C s
39 -7.426575 2 C s 101 -7.133485 4 C s
14 5.313829 1 O s 126 5.101252 5 C s
188 -4.928729 7 O s 74 4.859128 3 C py
Vector 114 Occ=0.000000D+00 E= 4.843849D-01
MO Center= 1.2D-01, 6.4D-01, -1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.811052 2 C s 219 -4.617800 8 C py
300 4.320368 11 C s 126 4.242848 5 C s
97 -3.959725 4 C s 75 -3.771063 3 C pz
271 -3.316888 10 C s 275 -3.160969 10 C s
159 -3.033938 6 C s 220 -2.984484 8 C pz
Vector 115 Occ=0.000000D+00 E= 5.044881D-01
MO Center= -2.2D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.645747 4 C s 75 12.444469 3 C pz
130 12.037042 5 C s 43 -9.712009 2 C s
126 -8.297421 5 C s 159 8.167697 6 C s
73 -7.864270 3 C px 132 7.312365 5 C py
300 6.901793 11 C s 72 -5.966554 3 C s
center of mass
--------------
x = 0.06034237 y = 0.06954595 z = 0.08792903
moments of inertia (a.u.)
------------------
2952.910652451131 381.376829410966 676.401465867876
381.376829410966 1630.428063788907 -894.306937044835
676.401465867876 -894.306937044835 2142.089243896047
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.633563 -2.602439 -2.602439 5.838441
1 0 1 0 -0.870512 -0.691485 -0.691485 0.512457
1 0 0 1 -1.521708 -1.899900 -1.899900 2.278092
2 2 0 0 -47.712256 -135.725167 -135.725167 223.738078
2 1 1 0 5.442767 98.208984 98.208984 -190.975202
2 1 0 1 -1.869940 181.101569 181.101569 -364.073077
2 0 2 0 -51.882186 -500.471366 -500.471366 949.060545
2 0 1 1 -6.302876 -239.676403 -239.676403 473.049930
2 0 0 2 -46.155926 -355.885385 -355.885385 665.614844
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.520183 5.174409 4.746684 0.000012 0.000002 0.000004
2 C -2.309082 2.944032 4.274133 0.000012 -0.000017 0.000013
3 C -0.986137 1.899818 2.058745 -0.000138 0.000020 -0.000102
4 C 0.165219 3.480751 0.284240 -0.000012 0.000012 -0.000010
5 C 1.399119 2.419749 -1.753159 0.000074 -0.000007 0.000058
6 C 1.523435 -0.200158 -2.079080 -0.000595 0.000023 -0.000376
7 O 2.835010 -1.229535 -4.054242 0.000008 0.000019 -0.000022
8 C 0.329195 -1.808951 -0.334040 0.001810 -0.000036 0.000421
9 O 0.314629 -4.384504 -0.386954 -0.003163 0.000055 -0.000409
10 C 0.484792 -5.751049 -2.716700 0.001514 -0.000029 0.000124
11 C -0.892491 -0.708873 1.718936 0.000440 -0.000029 0.000272
12 H -3.142114 1.507631 5.550065 -0.000016 0.000007 -0.000003
13 H 0.082375 5.504178 0.538215 -0.000012 0.000001 -0.000005
14 H 2.326556 3.616874 -3.133082 0.000027 -0.000009 0.000009
15 H 3.527860 0.107103 -5.073672 -0.000068 -0.000001 -0.000030
16 H 0.040522 -7.694067 -2.223982 0.000236 -0.000039 0.000060
17 H 2.366636 -5.646647 -3.528160 -0.000063 0.000185 -0.000114
18 H -0.896415 -5.056338 -4.079831 -0.000137 -0.000151 0.000067
19 H -1.786931 -1.961154 3.066182 0.000071 -0.000004 0.000044
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.35 |
----------------------------------------
| WALL | 0.01 | 15.42 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 20 -535.49135246 -1.8D-06 0.00080 0.00013 0.00096 0.00332 1445.4
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 1.21163 0.00000
2 Stretch 2 3 1.47303 0.00000
3 Stretch 2 12 1.10814 0.00000
4 Stretch 3 4 1.39745 -0.00000
5 Stretch 3 11 1.39300 0.00000
6 Stretch 4 5 1.37985 0.00000
7 Stretch 4 13 1.08004 0.00000
8 Stretch 5 6 1.39863 -0.00000
9 Stretch 5 14 1.08416 0.00000
10 Stretch 6 7 1.36781 0.00000
11 Stretch 6 8 1.40602 0.00001
12 Stretch 7 15 0.96215 -0.00001
13 Stretch 8 9 1.36323 -0.00001
14 Stretch 8 11 1.39179 -0.00000
15 Stretch 9 10 1.43212 -0.00000
16 Stretch 10 16 1.08649 -0.00000
17 Stretch 10 17 1.08587 -0.00000
18 Stretch 10 18 1.09073 -0.00000
19 Stretch 11 19 1.08233 0.00000
20 Bend 1 2 3 124.99422 -0.00000
21 Bend 1 2 12 120.38113 -0.00000
22 Bend 2 3 4 121.15957 0.00000
23 Bend 2 3 11 119.43224 -0.00001
24 Bend 3 2 12 114.62464 0.00001
25 Bend 3 4 5 119.19302 -0.00001
26 Bend 3 4 13 119.48482 0.00000
27 Bend 3 11 8 122.12615 0.00001
28 Bend 3 11 19 120.40897 -0.00000
29 Bend 4 3 11 119.40728 0.00000
30 Bend 4 5 6 121.46302 0.00001
31 Bend 4 5 14 120.18042 0.00000
32 Bend 5 4 13 121.32116 0.00000
33 Bend 5 6 7 120.85439 -0.00002
34 Bend 5 6 8 119.87226 -0.00000
35 Bend 6 5 14 118.34995 -0.00001
36 Bend 6 7 15 109.21025 -0.00001
37 Bend 6 8 9 126.47050 0.00005
38 Bend 6 8 11 117.91631 -0.00001
39 Bend 7 6 8 119.26235 0.00002
40 Bend 8 9 10 121.47722 0.00006
41 Bend 8 11 19 117.46477 -0.00000
42 Bend 9 8 11 115.56769 -0.00005
43 Bend 9 10 16 104.93160 -0.00002
44 Bend 9 10 17 111.86346 -0.00000
45 Bend 9 10 18 110.91546 0.00002
46 Bend 16 10 17 109.96765 -0.00000
47 Bend 16 10 18 109.43101 0.00001
48 Bend 17 10 18 109.62516 -0.00001
49 Torsion 1 2 3 4 0.13166 0.00000
50 Torsion 1 2 3 11 -179.51938 -0.00001
51 Torsion 2 3 4 5 179.54867 -0.00000
52 Torsion 2 3 4 13 -0.09304 -0.00001
53 Torsion 2 3 11 8 -179.96421 -0.00000
54 Torsion 2 3 11 19 0.15705 -0.00000
55 Torsion 3 4 5 6 -0.04149 0.00001
56 Torsion 3 4 5 14 -179.09121 -0.00001
57 Torsion 3 11 8 6 0.87063 -0.00000
58 Torsion 3 11 8 9 178.57728 0.00006
59 Torsion 4 3 2 12 -179.84113 0.00000
60 Torsion 4 3 11 8 0.37857 -0.00002
61 Torsion 4 3 11 19 -179.50017 -0.00002
62 Torsion 4 5 6 7 -177.46899 -0.00005
63 Torsion 4 5 6 8 1.31618 -0.00003
64 Torsion 5 4 3 11 -0.80021 0.00001
65 Torsion 5 6 7 15 -1.49561 -0.00002
66 Torsion 5 6 8 9 -179.12167 -0.00004
67 Torsion 5 6 8 11 -1.69443 0.00003
68 Torsion 6 5 4 13 179.59342 0.00002
69 Torsion 6 8 9 10 -29.26721 0.00080
70 Torsion 6 8 11 19 -179.24724 -0.00000
71 Torsion 7 6 5 14 1.59759 -0.00003
72 Torsion 7 6 8 9 -0.31712 -0.00002
73 Torsion 7 6 8 11 177.11012 0.00005
74 Torsion 8 6 5 14 -179.61723 -0.00001
75 Torsion 8 6 7 15 179.71191 -0.00004
76 Torsion 8 9 10 16 -168.63476 -0.00025
77 Torsion 8 9 10 17 72.16806 -0.00023
78 Torsion 8 9 10 18 -50.56816 -0.00023
79 Torsion 9 8 11 19 -1.54059 0.00006
80 Torsion 10 9 8 11 153.25291 0.00073
81 Torsion 11 3 2 12 0.50783 -0.00001
82 Torsion 11 3 4 13 179.55808 0.00001
83 Torsion 13 4 5 14 0.54370 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.4D-05 step= 1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.27702E-07
Largest S eigenvalue : 8.40110E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.28D-07 1.59D-06 3.58D-06 6.00D-06 8.40D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1266.3
Time prior to 1st pass: 1266.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4912720550 -1.12D+03 1.54D-04 4.87D-04 1271.2
d= 0,ls=0.0,diis 2 -535.4913565517 -8.45D-05 9.06D-06 4.11D-06 1276.2
d= 0,ls=0.0,diis 3 -535.4913574647 -9.13D-07 1.91D-06 3.42D-07 1281.2
Total DFT energy = -535.491357464735
One electron energy = -1881.089495558843
Coulomb energy = 836.458677369993
Exchange-Corr. energy = -72.238161536701
Nuclear repulsion energy = 581.377622260816
Numeric. integr. density = 79.999988466128
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019330D+01
MO Center= -2.6D-01, 1.4D+00, 6.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.422997 3 C s 88 -0.372819 4 C s
60 0.338745 3 C s 89 -0.298612 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097619D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466484 7 O s 184 0.319544 7 O s
238 0.183692 9 O s 176 -0.158308 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071096D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469337 9 O s 242 0.325305 9 O s
180 -0.202009 7 O s 184 -0.164058 7 O s
213 0.158661 8 C s 234 -0.158497 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046763D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483205 1 O s 10 0.315321 1 O s
35 0.215118 2 C s 2 -0.164862 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780574D-01
MO Center= 8.2D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221755 3 C s 296 0.216815 11 C s
93 0.209507 4 C s 122 0.198389 5 C s
151 0.173732 6 C s 209 0.172829 8 C s
Vector 16 Occ=2.000000D+00 E=-7.805006D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260319 8 C s 93 0.236875 4 C s
122 0.202012 5 C s 267 0.192985 10 C s
296 -0.176827 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783675D-01
MO Center= 3.7D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270602 3 C s 151 -0.249709 6 C s
122 -0.210857 5 C s 296 0.176304 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112361D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332407 10 C s 93 -0.170347 4 C s
151 0.156879 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671488D-01
MO Center= 6.7D-02, -7.7D-02, 1.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218406 11 C s 35 0.201522 2 C s
151 0.174255 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445523D-01
MO Center= 7.8D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229621 4 C s 35 -0.188839 2 C s
122 -0.188107 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805306D-01
MO Center= -1.6D-01, -2.8D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223740 2 C s 209 0.171400 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745712D-01
MO Center= 6.8D-01, -4.9D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.195291 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342835D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121766 9 O py 38 0.120496 2 C pz
321 0.111109 12 H s 96 -0.109614 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088178D-01
MO Center= -1.8D-02, -5.1D-01, 7.2D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163094 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911861D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191098 3 C s 130 -0.154614 5 C s
Vector 26 Occ=2.000000D+00 E=-4.816368D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181411 9 O px 268 0.181282 10 C px
243 0.156820 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594195D-01
MO Center= -3.5D-02, 6.8D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139142 6 C s 299 0.137743 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.500600D-01
MO Center= -1.2D-01, 4.2D-01, 3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.128384 7 O py 8 0.119389 1 O py
298 0.119299 11 C py 10 0.115650 1 O s
Vector 29 Occ=2.000000D+00 E=-4.449650D-01
MO Center= 3.6D-02, -7.3D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 -0.141969 10 C py 8 0.129093 1 O py
Vector 30 Occ=2.000000D+00 E=-4.341374D-01
MO Center= 5.0D-01, -3.9D-01, -8.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.194084 7 O px 185 0.169663 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216483D-01
MO Center= -8.7D-02, 1.3D-01, 2.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191931 1 O py 72 -0.181911 3 C s
182 -0.164587 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065509D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219417 1 O px 36 0.188908 2 C px
11 0.182238 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957495D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194050 7 O py 186 0.159811 7 O py
96 -0.151001 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.856303D-01
MO Center= 6.0D-03, 2.4D-01, 1.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183966 4 C py 66 -0.155176 3 C py
Vector 35 Occ=2.000000D+00 E=-3.705624D-01
MO Center= 1.4D-01, -7.0D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146969 7 O px 185 0.136556 7 O px
239 -0.132411 9 O px
Vector 36 Occ=2.000000D+00 E=-3.436109D-01
MO Center= 1.2D-01, -6.5D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.190020 9 O pz 245 0.176257 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.269367D-01
MO Center= 2.0D-01, -1.0D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252652 9 O px 243 0.238582 9 O px
235 0.173993 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660688D-01
MO Center= 7.4D-02, 4.8D-01, 8.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189025 5 C px 297 -0.179187 11 C px
127 0.167280 5 C px 301 -0.156572 11 C px
Vector 39 Occ=2.000000D+00 E=-2.619771D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325569 1 O pz 13 0.303267 1 O pz
5 0.225426 1 O pz 43 0.204035 2 C s
7 -0.179709 1 O px 11 -0.167494 1 O px
322 -0.164754 12 H s
Vector 40 Occ=2.000000D+00 E=-2.357137D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207452 9 O px 243 0.203715 9 O px
210 -0.161931 8 C px 214 -0.157725 8 C px
Vector 41 Occ=0.000000D+00 E=-6.735919D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274773 2 C px 156 0.207793 6 C px
11 -0.201930 1 O px 36 0.202729 2 C px
102 -0.190511 4 C px 7 -0.186518 1 O px
73 0.182858 3 C px 42 0.166307 2 C pz
152 0.156268 6 C px 158 0.154310 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.002271D-02
MO Center= 1.5D-01, 4.6D-01, -5.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.518827 8 C py 305 -0.476208 11 C px
275 0.454596 10 C s 131 -0.441125 5 C px
220 0.429554 8 C pz 218 0.338385 8 C px
102 0.334149 4 C px 307 -0.316828 11 C pz
133 -0.286181 5 C pz 127 -0.280687 5 C px
Vector 43 Occ=0.000000D+00 E=-2.473628D-02
MO Center= 1.9D+00, 4.1D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -1.716328 14 H s 275 1.578790 10 C s
43 1.114679 2 C s 353 -1.088834 15 H s
133 -1.076719 5 C pz 75 -0.915744 3 C pz
131 0.775596 5 C px 219 0.709406 8 C py
383 -0.582234 18 H s 132 0.567817 5 C py
Vector 44 Occ=0.000000D+00 E=-3.128722D-03
MO Center= -1.7D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.238801 10 C s 43 1.871268 2 C s
393 -1.614471 19 H s 383 -1.484602 18 H s
363 -1.389454 16 H s 130 -1.371596 5 C s
343 1.140079 14 H s 75 -1.080661 3 C pz
306 -1.054712 11 C py 307 1.047595 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.515175D-03
MO Center= -3.5D-01, 5.6D-01, 7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.477014 3 C s 343 -2.389191 14 H s
43 2.349090 2 C s 133 -2.049438 5 C pz
393 -2.004465 19 H s 323 -1.962545 12 H s
75 -1.681834 3 C pz 130 -1.398231 5 C s
306 -1.388002 11 C py 131 1.347736 5 C px
Vector 46 Occ=0.000000D+00 E= 1.499047D-02
MO Center= 3.5D-03, 3.1D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.282673 5 C s 275 2.250836 10 C s
333 -2.217023 13 H s 393 2.080956 19 H s
43 -1.894297 2 C s 343 -1.668346 14 H s
72 -1.649720 3 C s 306 1.549150 11 C py
103 1.476314 4 C py 383 -1.239162 18 H s
Vector 47 Occ=0.000000D+00 E= 2.310394D-02
MO Center= -1.2D-01, -1.4D+00, -8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.400685 3 C s 383 -2.392796 18 H s
130 -2.320856 5 C s 363 2.121516 16 H s
275 -1.689759 10 C s 373 1.574381 17 H s
219 -1.189371 8 C py 75 -1.110751 3 C pz
102 0.924490 4 C px 104 -0.867272 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.727874D-02
MO Center= -3.0D-01, -1.5D+00, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.550667 3 C s 130 -5.281886 5 C s
323 2.857580 12 H s 43 -2.496642 2 C s
104 -2.441485 4 C pz 101 -2.194929 4 C s
162 1.848654 6 C pz 393 -1.758983 19 H s
74 1.417317 3 C py 159 1.398966 6 C s
Vector 49 Occ=0.000000D+00 E= 2.912947D-02
MO Center= 1.6D-01, -9.7D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.071769 5 C s 363 3.028019 16 H s
43 2.928367 2 C s 333 -2.707060 13 H s
103 2.688141 4 C py 275 2.636065 10 C s
159 -2.283377 6 C s 277 1.959992 10 C py
393 1.841814 19 H s 373 -1.815555 17 H s
Vector 50 Occ=0.000000D+00 E= 3.757713D-02
MO Center= -3.4D-02, -6.8D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.052102 2 C s 383 2.351811 18 H s
159 -2.281128 6 C s 373 -2.038216 17 H s
75 -1.999864 3 C pz 333 -1.685772 13 H s
72 -1.414319 3 C s 101 1.392086 4 C s
132 -1.204713 5 C py 103 1.180652 4 C py
Vector 51 Occ=0.000000D+00 E= 4.828040D-02
MO Center= -9.6D-02, -1.6D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.173143 3 C s 343 -3.664833 14 H s
393 -3.416928 19 H s 130 -3.217896 5 C s
363 3.197839 16 H s 333 2.806402 13 H s
373 -2.723973 17 H s 133 -2.436379 5 C pz
103 -2.087175 4 C py 307 2.096249 11 C pz
Vector 52 Occ=0.000000D+00 E= 5.675785D-02
MO Center= 1.0D-01, 4.9D-01, 2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.095079 14 H s 333 -4.254403 13 H s
132 -3.767809 5 C py 219 -3.013498 8 C py
393 -2.808882 19 H s 101 2.772657 4 C s
103 2.739723 4 C py 323 2.703331 12 H s
74 -2.218450 3 C py 353 -2.192820 15 H s
Vector 53 Occ=0.000000D+00 E= 6.011172D-02
MO Center= -2.6D-02, 3.7D-01, 9.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.859822 3 C s 130 -4.565371 5 C s
343 3.113120 14 H s 393 -2.951050 19 H s
104 -2.401643 4 C pz 333 -2.348286 13 H s
73 2.225594 3 C px 323 2.208082 12 H s
373 2.034659 17 H s 103 1.978667 4 C py
Vector 54 Occ=0.000000D+00 E= 6.680033D-02
MO Center= 5.2D-01, -1.0D-01, -3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.599646 3 C s 43 -8.208731 2 C s
130 -6.326772 5 C s 101 -5.852306 4 C s
159 5.762027 6 C s 74 3.646085 3 C py
161 2.366572 6 C py 275 2.200599 10 C s
73 -1.891954 3 C px 46 1.846266 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.118542D-02
MO Center= -8.0D-01, 6.0D-02, -4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.394611 3 C s 130 -8.338701 5 C s
101 -3.444313 4 C s 43 -3.121694 2 C s
104 -2.832011 4 C pz 75 -2.713658 3 C pz
307 2.311873 11 C pz 159 2.290556 6 C s
393 -2.286664 19 H s 102 2.188550 4 C px
Vector 56 Occ=0.000000D+00 E= 8.428177D-02
MO Center= 1.9D+00, 7.0D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.639463 2 C s 75 -11.207373 3 C pz
159 -9.820765 6 C s 133 -8.631997 5 C pz
73 7.057600 3 C px 101 6.381789 4 C s
343 -5.654074 14 H s 131 5.580958 5 C px
130 -5.047242 5 C s 161 -4.454876 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663597D-02
MO Center= -9.0D-02, 1.0D+00, 5.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.576980 2 C s 159 -8.749671 6 C s
101 6.383575 4 C s 75 -5.402055 3 C pz
72 -4.732632 3 C s 74 -3.932597 3 C py
333 -3.945140 13 H s 132 -3.814175 5 C py
133 -3.347720 5 C pz 103 3.009516 4 C py
Vector 58 Occ=0.000000D+00 E= 9.580006D-02
MO Center= -2.8D-01, -9.2D-01, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.513728 2 C s 219 6.349316 8 C py
306 -4.171599 11 C py 275 3.782816 10 C s
75 -3.686495 3 C pz 373 3.585748 17 H s
133 -3.419950 5 C pz 383 -3.256662 18 H s
393 -3.195154 19 H s 130 -3.002591 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011441D-01
MO Center= 3.8D-01, -3.6D-01, -2.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.900791 2 C s 219 5.458636 8 C py
159 -3.452052 6 C s 306 -3.214716 11 C py
275 3.156125 10 C s 131 2.909146 5 C px
343 -2.871355 14 H s 160 -2.790471 6 C px
133 -2.600922 5 C pz 75 -2.433679 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.056903D-01
MO Center= -1.2D-01, -6.4D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.186162 2 C s 75 -9.644902 3 C pz
159 -9.184685 6 C s 275 -7.633043 10 C s
133 -7.510686 5 C pz 130 -6.549864 5 C s
393 -6.565075 19 H s 73 5.831223 3 C px
162 5.206113 6 C pz 101 5.094114 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122792D-01
MO Center= 5.9D-01, 1.0D+00, -8.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.080056 2 C s 72 -13.281574 3 C s
159 -12.453307 6 C s 132 -6.210363 5 C py
343 5.748984 14 H s 101 5.457068 4 C s
75 -4.785044 3 C pz 46 -4.576462 2 C pz
74 -4.145532 3 C py 161 -4.062393 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142308D-01
MO Center= -9.5D-01, -1.6D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.126461 3 C s 275 8.954735 10 C s
307 6.193842 11 C pz 393 -6.073706 19 H s
130 -5.168414 5 C s 306 -4.693164 11 C py
305 -4.345456 11 C px 323 -3.845900 12 H s
74 3.128353 3 C py 75 -3.103372 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.188385D-01
MO Center= 4.0D-01, 6.1D-01, -1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.563025 3 C s 130 -9.828909 5 C s
159 7.475290 6 C s 275 7.337555 10 C s
43 -6.386984 2 C s 101 -5.784532 4 C s
74 5.515464 3 C py 104 -3.646843 4 C pz
103 3.510350 4 C py 343 -3.340469 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259260D-01
MO Center= -3.5D-02, -1.6D+00, -5.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.933550 3 C s 43 -15.791899 2 C s
130 -14.507849 5 C s 159 12.722336 6 C s
275 -11.797278 10 C s 219 -8.864224 8 C py
101 -7.696237 4 C s 162 5.977857 6 C pz
74 5.641530 3 C py 161 5.001567 6 C py
Vector 65 Occ=0.000000D+00 E= 1.280421D-01
MO Center= -2.6D-01, -9.2D-01, -2.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.130605 2 C s 159 -8.755580 6 C s
275 -5.795130 10 C s 72 -5.083897 3 C s
75 -4.743565 3 C pz 101 4.702341 4 C s
306 -4.195161 11 C py 73 4.171605 3 C px
219 4.097213 8 C py 161 -3.502814 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314753D-01
MO Center= -2.3D-01, 3.2D-01, 4.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.595840 3 C s 130 -6.842550 5 C s
43 4.168678 2 C s 323 -3.974243 12 H s
104 -3.897242 4 C pz 74 3.426928 3 C py
363 3.340451 16 H s 219 3.041432 8 C py
131 2.730943 5 C px 277 2.673839 10 C py
Vector 67 Occ=0.000000D+00 E= 1.396402D-01
MO Center= -5.4D-02, -9.9D-01, -1.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.602583 16 H s 277 4.147231 10 C py
373 -3.424208 17 H s 275 2.700942 10 C s
74 -2.603038 3 C py 306 2.393108 11 C py
305 -2.289187 11 C px 162 2.244913 6 C pz
383 -2.205809 18 H s 218 1.860720 8 C px
Vector 68 Occ=0.000000D+00 E= 1.405333D-01
MO Center= -5.4D-01, -4.5D-01, 8.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.280643 3 C s 43 -12.856143 2 C s
159 11.306094 6 C s 101 -7.236432 4 C s
74 6.331251 3 C py 130 -6.209477 5 C s
75 5.480236 3 C pz 46 5.067812 2 C pz
220 4.302777 8 C pz 161 4.165365 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455007D-01
MO Center= -5.2D-01, 2.8D-01, 6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.392594 2 C s 159 -10.625305 6 C s
132 -8.303987 5 C py 73 7.813256 3 C px
104 -7.737258 4 C pz 75 -7.529817 3 C pz
130 -7.455819 5 C s 46 -6.981927 2 C pz
323 6.228517 12 H s 101 6.148325 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492401D-01
MO Center= -3.0D-01, 3.4D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.734731 3 C s 130 -6.058542 5 C s
103 -5.325033 4 C py 104 -5.111920 4 C pz
101 -5.053234 4 C s 159 5.055764 6 C s
323 4.918056 12 H s 275 -4.736223 10 C s
43 -4.683287 2 C s 333 4.034480 13 H s
Vector 71 Occ=0.000000D+00 E= 1.507104D-01
MO Center= 5.2D-01, 1.3D+00, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.796387 2 C s 159 -9.091790 6 C s
103 8.689980 4 C py 132 -8.455064 5 C py
333 -8.439433 13 H s 75 -7.723396 3 C pz
101 7.200501 4 C s 130 -6.945162 5 C s
102 6.044580 4 C px 343 5.770891 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602291D-01
MO Center= 2.5D-02, 5.1D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.496802 14 H s 132 -7.143703 5 C py
133 5.827117 5 C pz 162 -5.741586 6 C pz
220 4.828933 8 C pz 103 4.485943 4 C py
72 -4.298572 3 C s 333 -3.725270 13 H s
393 -3.303513 19 H s 353 -3.028992 15 H s
Vector 73 Occ=0.000000D+00 E= 1.637772D-01
MO Center= 3.5D-01, -5.3D-01, 3.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.418307 2 C s 75 -10.970504 3 C pz
159 -11.016896 6 C s 72 -7.595623 3 C s
101 7.105406 4 C s 393 -5.607839 19 H s
133 -5.304438 5 C pz 307 5.325102 11 C pz
44 3.797917 2 C px 46 -3.811441 2 C pz
Vector 74 Occ=0.000000D+00 E= 1.643473D-01
MO Center= -3.1D-01, -7.3D-01, 5.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.703309 3 C s 130 -25.282444 5 C s
101 -12.600778 4 C s 43 -12.432557 2 C s
104 -11.278798 4 C pz 159 11.331248 6 C s
74 10.446325 3 C py 393 -7.986746 19 H s
102 6.352209 4 C px 161 5.497123 6 C py
Vector 75 Occ=0.000000D+00 E= 1.707448D-01
MO Center= 3.5D-01, -5.8D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.101138 3 C s 130 -5.943332 5 C s
103 5.184405 4 C py 43 -4.442069 2 C s
333 -4.261728 13 H s 306 3.753194 11 C py
307 3.442469 11 C pz 343 3.381948 14 H s
132 -3.236088 5 C py 45 2.921644 2 C py
Vector 76 Occ=0.000000D+00 E= 1.811447D-01
MO Center= -4.2D-01, 5.8D-01, 4.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.132034 2 C s 130 -9.589790 5 C s
72 6.881791 3 C s 75 -6.672053 3 C pz
133 -6.307018 5 C pz 102 5.964054 4 C px
333 5.871059 13 H s 159 -5.126947 6 C s
104 -5.018188 4 C pz 103 -4.974544 4 C py
Vector 77 Occ=0.000000D+00 E= 1.820787D-01
MO Center= 4.9D-01, -1.1D+00, -9.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.598754 5 C s 43 -18.486086 2 C s
104 14.813704 4 C pz 72 -13.806814 3 C s
75 12.231772 3 C pz 159 9.952934 6 C s
132 8.271455 5 C py 73 -7.636383 3 C px
102 -7.664481 4 C px 131 -6.391843 5 C px
Vector 78 Occ=0.000000D+00 E= 1.929348D-01
MO Center= 1.6D-01, 1.9D-01, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.001338 2 C s 72 -18.074555 3 C s
159 -15.288937 6 C s 101 9.296472 4 C s
46 -6.197186 2 C pz 73 5.305542 3 C px
131 4.930011 5 C px 74 -4.874442 3 C py
130 4.774737 5 C s 104 -4.422753 4 C pz
Vector 79 Occ=0.000000D+00 E= 1.977530D-01
MO Center= -7.4D-02, -6.9D-02, 7.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.272406 2 C s 130 -11.501267 5 C s
75 -10.629561 3 C pz 73 10.266303 3 C px
159 -10.210074 6 C s 131 7.568532 5 C px
161 -7.573719 6 C py 133 -6.503960 5 C pz
104 -6.367777 4 C pz 306 -6.325512 11 C py
Vector 80 Occ=0.000000D+00 E= 2.021162D-01
MO Center= 2.5D-01, 1.2D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.225655 3 C s 130 -35.632965 5 C s
104 -16.210740 4 C pz 101 -13.829330 4 C s
74 10.493429 3 C py 159 10.335722 6 C s
102 9.395283 4 C px 43 -9.179971 2 C s
161 7.034251 6 C py 132 -5.479041 5 C py
Vector 81 Occ=0.000000D+00 E= 2.071876D-01
MO Center= 5.5D-01, -8.9D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.713028 3 C s 130 -32.344060 5 C s
133 -14.474749 5 C pz 219 13.670857 8 C py
74 12.977577 3 C py 75 -12.695295 3 C pz
104 -10.721107 4 C pz 162 10.590013 6 C pz
101 -10.336432 4 C s 102 9.354291 4 C px
Vector 82 Occ=0.000000D+00 E= 2.244088D-01
MO Center= -2.7D-01, -4.1D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.940025 2 C s 159 -16.181553 6 C s
72 -11.905449 3 C s 132 -9.918422 5 C py
219 -8.520873 8 C py 104 -8.298292 4 C pz
46 -7.485158 2 C pz 162 6.161766 6 C pz
101 5.908754 4 C s 102 5.673366 4 C px
Vector 83 Occ=0.000000D+00 E= 2.351771D-01
MO Center= 4.1D-01, -4.1D-01, -7.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.350895 3 C s 219 -12.439521 8 C py
275 -11.635307 10 C s 130 -9.069240 5 C s
73 6.857970 3 C px 220 -5.699744 8 C pz
104 -5.048630 4 C pz 75 -4.837988 3 C pz
213 4.447458 8 C s 217 4.278943 8 C s
Vector 84 Occ=0.000000D+00 E= 2.412622D-01
MO Center= 4.3D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.789161 5 C s 72 47.069680 3 C s
104 -26.152436 4 C pz 75 -24.019810 3 C pz
43 19.030480 2 C s 102 18.332249 4 C px
133 -15.683069 5 C pz 132 -14.058485 5 C py
73 12.602289 3 C px 103 11.412438 4 C py
Vector 85 Occ=0.000000D+00 E= 2.459737D-01
MO Center= 6.0D-02, -9.9D-02, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.669929 3 C s 101 -14.491319 4 C s
130 -14.465830 5 C s 159 13.423653 6 C s
43 -12.511242 2 C s 275 11.216608 10 C s
74 9.952299 3 C py 219 8.626971 8 C py
75 7.477090 3 C pz 104 -7.243766 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.518130D-01
MO Center= 4.7D-01, -7.6D-02, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.489754 5 C s 72 -23.146695 3 C s
104 12.954026 4 C pz 75 12.051658 3 C pz
132 11.292106 5 C py 73 -10.956119 3 C px
43 -10.189571 2 C s 219 10.051708 8 C py
133 6.972475 5 C pz 159 6.822379 6 C s
Vector 87 Occ=0.000000D+00 E= 2.577042D-01
MO Center= 2.2D-01, 2.4D-01, 5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.125197 3 C s 130 -19.055498 5 C s
104 -12.290316 4 C pz 219 10.786170 8 C py
306 -8.674583 11 C py 74 7.163468 3 C py
101 -7.080122 4 C s 393 -5.911632 19 H s
102 5.143853 4 C px 73 5.072451 3 C px
Vector 88 Occ=0.000000D+00 E= 2.618546D-01
MO Center= 1.4D-01, 6.9D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.310318 2 C s 72 -44.503033 3 C s
159 -39.649315 6 C s 101 25.314607 4 C s
75 -19.607068 3 C pz 74 -16.117691 3 C py
161 -14.666908 6 C py 73 11.930105 3 C px
130 11.285195 5 C s 162 -10.953836 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670647D-01
MO Center= -3.5D-01, 1.6D-01, 5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.237238 2 C s 159 -40.358562 6 C s
72 -27.227816 3 C s 75 -26.198354 3 C pz
101 23.134878 4 C s 132 -18.645551 5 C py
73 15.299616 3 C px 275 10.549720 10 C s
104 -10.114500 4 C pz 74 -9.706049 3 C py
Vector 90 Occ=0.000000D+00 E= 2.727499D-01
MO Center= -2.8D-01, 5.8D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.567983 3 C s 130 -16.482347 5 C s
133 -8.101953 5 C pz 275 7.311132 10 C s
307 7.147722 11 C pz 75 -6.663725 3 C pz
43 -6.581360 2 C s 162 6.565912 6 C pz
101 -6.301996 4 C s 104 -5.748031 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.770754D-01
MO Center= 7.4D-01, 5.1D-02, -9.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.907698 2 C s 159 -29.192707 6 C s
75 -22.315119 3 C pz 133 -15.793991 5 C pz
73 13.581004 3 C px 101 13.490441 4 C s
130 -12.450668 5 C s 104 -11.003062 4 C pz
131 9.893427 5 C px 72 -9.803383 3 C s
Vector 92 Occ=0.000000D+00 E= 2.873769D-01
MO Center= -2.4D-02, -1.9D-01, -8.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.591077 3 C s 130 -23.638434 5 C s
275 -17.479129 10 C s 104 -13.311653 4 C pz
219 -10.030022 8 C py 102 8.400870 4 C px
132 -7.536722 5 C py 75 -6.644092 3 C pz
133 -6.330680 5 C pz 307 5.912281 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901782D-01
MO Center= -1.6D-01, 2.6D-01, 7.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.810919 2 C s 130 -19.808180 5 C s
75 -15.106765 3 C pz 72 14.172375 3 C s
275 -13.716437 10 C s 132 -12.350439 5 C py
104 -11.997932 4 C pz 159 -10.337593 6 C s
73 9.215561 3 C px 102 7.588780 4 C px
Vector 94 Occ=0.000000D+00 E= 2.936954D-01
MO Center= 1.9D-02, 7.1D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -11.101260 3 C pz 72 10.908375 3 C s
307 10.572050 11 C pz 220 -10.433237 8 C pz
219 -10.326715 8 C py 130 -9.666267 5 C s
133 -7.912601 5 C pz 73 6.392976 3 C px
104 -6.182606 4 C pz 162 5.984460 6 C pz
Vector 95 Occ=0.000000D+00 E= 3.044455D-01
MO Center= -5.2D-02, 6.2D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.258147 5 C s 43 -28.133898 2 C s
72 -26.516573 3 C s 104 25.533327 4 C pz
75 22.574126 3 C pz 132 21.306198 5 C py
159 16.554375 6 C s 102 -16.254568 4 C px
73 -13.415210 3 C px 46 9.541640 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136913D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.276695 3 C s 43 -12.178939 2 C s
130 -11.786774 5 C s 159 10.138374 6 C s
101 -8.512120 4 C s 74 7.296644 3 C py
275 5.595776 10 C s 161 4.878544 6 C py
160 -3.798508 6 C px 46 3.677242 2 C pz
Vector 97 Occ=0.000000D+00 E= 3.232432D-01
MO Center= -5.3D-02, -4.2D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 51.153839 3 C s 130 -32.163028 5 C s
43 -22.142083 2 C s 159 20.286207 6 C s
101 -17.567540 4 C s 104 -14.672623 4 C pz
74 13.280489 3 C py 161 9.994594 6 C py
102 9.363426 4 C px 219 -6.646144 8 C py
Vector 98 Occ=0.000000D+00 E= 3.292261D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.486697 3 C s 130 -32.315806 5 C s
43 18.047960 2 C s 104 -15.826927 4 C pz
75 -13.656880 3 C pz 133 -13.572592 5 C pz
74 12.514544 3 C py 102 9.933020 4 C px
73 8.399690 3 C px 131 8.048651 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388994D-01
MO Center= 4.0D-01, 1.3D-02, 8.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.354350 5 C s 72 8.738978 3 C s
246 6.088145 9 O s 104 -5.763730 4 C pz
132 -5.697143 5 C py 161 5.719528 6 C py
101 -5.463462 4 C s 343 5.299790 14 H s
126 -5.162157 5 C s 219 -5.049563 8 C py
Vector 100 Occ=0.000000D+00 E= 3.488585D-01
MO Center= 4.2D-01, -3.9D-01, -8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.020088 2 C s 159 -16.663494 6 C s
72 -16.262779 3 C s 74 -13.417205 3 C py
219 -11.739836 8 C py 132 -10.534846 5 C py
101 10.435625 4 C s 306 9.820738 11 C py
75 -6.232129 3 C pz 103 5.869835 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575349D-01
MO Center= 6.1D-01, -2.5D-01, -6.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.497495 3 C s 43 22.937951 2 C s
159 -20.015492 6 C s 101 12.303978 4 C s
75 -11.987314 3 C pz 103 -10.824626 4 C py
161 -10.425044 6 C py 130 9.585230 5 C s
74 -8.424194 3 C py 246 -8.277920 9 O s
Vector 102 Occ=0.000000D+00 E= 3.598213D-01
MO Center= -4.4D-01, 4.1D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.552888 3 C s 130 -21.866308 5 C s
159 20.588965 6 C s 43 -17.930748 2 C s
74 17.799581 3 C py 101 -15.279916 4 C s
306 -10.932584 11 C py 104 -8.052546 4 C pz
275 7.492973 10 C s 393 -7.132569 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634756D-01
MO Center= 1.1D-01, 2.7D-02, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.297385 2 C s 130 -12.158808 5 C s
104 -9.302320 4 C pz 132 -7.953100 5 C py
159 -7.369876 6 C s 75 -7.173304 3 C pz
102 6.095276 4 C px 72 5.816830 3 C s
103 5.533937 4 C py 188 -4.709288 7 O s
Vector 104 Occ=0.000000D+00 E= 3.661698D-01
MO Center= -2.8D-02, 1.3D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.173118 2 C s 159 -20.525537 6 C s
75 -12.717489 3 C pz 162 -10.031931 6 C pz
104 -9.776078 4 C pz 72 -8.999373 3 C s
130 -8.599063 5 C s 101 8.226329 4 C s
73 7.964696 3 C px 161 -7.858345 6 C py
Vector 105 Occ=0.000000D+00 E= 3.809566D-01
MO Center= 8.6D-02, 1.6D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.551898 5 C s 72 21.120217 3 C s
43 10.562831 2 C s 104 -8.724459 4 C pz
132 -8.075377 5 C py 74 7.880888 3 C py
75 -7.363936 3 C pz 188 7.095383 7 O s
14 -5.997642 1 O s 102 5.856893 4 C px
Vector 106 Occ=0.000000D+00 E= 3.863930D-01
MO Center= -2.7D-01, 2.0D-01, 7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.101871 3 C s 130 -11.444381 5 C s
104 -5.969892 4 C pz 68 4.945313 3 C s
103 4.419481 4 C py 75 -3.883992 3 C pz
102 3.763095 4 C px 300 -3.521982 11 C s
275 -3.130072 10 C s 132 -3.065951 5 C py
Vector 107 Occ=0.000000D+00 E= 3.926192D-01
MO Center= 3.1D-01, -3.8D-01, -3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.692024 3 C s 159 22.876103 6 C s
43 -22.540564 2 C s 101 -15.983923 4 C s
130 -14.377916 5 C s 74 13.433080 3 C py
219 9.399313 8 C py 275 9.293520 10 C s
75 8.370684 3 C pz 306 -7.006607 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292095D-01
MO Center= -2.3D-01, -5.2D-01, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.926894 5 C s 72 -12.297646 3 C s
75 11.794166 3 C pz 43 -10.279628 2 C s
104 8.141791 4 C pz 159 7.906657 6 C s
73 -7.181236 3 C px 133 6.583428 5 C pz
300 6.399949 11 C s 102 -5.316067 4 C px
Vector 109 Occ=0.000000D+00 E= 4.378525D-01
MO Center= -1.9D-02, -7.9D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.117078 2 C s 159 -8.088007 6 C s
72 -6.635721 3 C s 75 -5.049634 3 C pz
306 -4.655964 11 C py 39 -4.596585 2 C s
300 4.233772 11 C s 219 3.892058 8 C py
188 3.715086 7 O s 101 3.558763 4 C s
Vector 110 Occ=0.000000D+00 E= 4.477074D-01
MO Center= 3.0D-01, -2.6D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.429360 2 C s 159 -27.688452 6 C s
75 -20.677207 3 C pz 101 14.863697 4 C s
72 -13.401204 3 C s 73 12.151339 3 C px
74 -10.120535 3 C py 188 8.709621 7 O s
132 -8.490760 5 C py 133 -8.173345 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.607602D-01
MO Center= 3.5D-02, 1.2D+00, 4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.152929 5 C s 72 -12.768026 3 C s
75 7.044460 3 C pz 104 5.715846 4 C pz
219 -4.497946 8 C py 14 -4.452647 1 O s
132 4.421439 5 C py 213 4.427753 8 C s
275 -4.351051 10 C s 300 4.301986 11 C s
Vector 112 Occ=0.000000D+00 E= 4.665686D-01
MO Center= 8.3D-02, -1.6D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.481890 2 C s 300 6.630734 11 C s
159 -6.045406 6 C s 155 -5.518722 6 C s
188 5.470419 7 O s 97 -4.610965 4 C s
162 4.584698 6 C pz 130 -4.185815 5 C s
213 -4.095144 8 C s 75 -3.482841 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.805329D-01
MO Center= -5.0D-01, 9.4D-01, 6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.395800 3 C s 43 -16.011051 2 C s
159 13.088684 6 C s 130 -9.863785 5 C s
39 -7.414815 2 C s 101 -7.053038 4 C s
14 5.341103 1 O s 126 5.170211 5 C s
188 -5.050044 7 O s 219 -4.983762 8 C py
Vector 114 Occ=0.000000D+00 E= 4.841150D-01
MO Center= 1.2D-01, 6.2D-01, -1.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.637962 2 C s 219 -4.573033 8 C py
300 4.415696 11 C s 75 -4.100082 3 C pz
126 4.073762 5 C s 97 -4.010484 4 C s
159 -3.727808 6 C s 275 -3.219812 10 C s
271 -3.202725 10 C s 101 3.157661 4 C s
Vector 115 Occ=0.000000D+00 E= 5.046038D-01
MO Center= -2.2D-01, 9.9D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.644207 4 C s 75 12.460316 3 C pz
130 12.104303 5 C s 43 -9.710165 2 C s
126 -8.276996 5 C s 159 8.183476 6 C s
73 -7.850476 3 C px 132 7.312631 5 C py
300 6.908538 11 C s 72 -5.980260 3 C s
center of mass
--------------
x = 0.06012361 y = 0.06931615 z = 0.08849519
moments of inertia (a.u.)
------------------
2952.762532194007 381.931463687645 676.417132939006
381.931463687645 1630.375688866703 -894.373766081881
676.417132939006 -894.373766081881 2141.879984381570
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.630369 -2.596731 -2.596731 5.823832
1 0 1 0 -0.871104 -0.683671 -0.683671 0.496239
1 0 0 1 -1.524006 -1.921122 -1.921122 2.318238
2 2 0 0 -47.755163 -135.697869 -135.697869 223.640574
2 1 1 0 5.432883 98.378374 98.378374 -191.323865
2 1 0 1 -1.852300 181.107028 181.107028 -364.066356
2 0 2 0 -51.885786 -500.413297 -500.413297 948.940807
2 0 1 1 -6.299183 -239.689366 -239.689366 473.079548
2 0 0 2 -46.107512 -355.909185 -355.909185 665.710858
Line search:
step= 1.00 grad=-8.2D-06 hess= 3.2D-06 energy= -535.491357 mode=downhill
new step= 1.27 predicted energy= -535.491358
--------
Step 21
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33322459 2.73843144 2.51228106
2 C 6.0000 -1.22036359 1.55806695 2.26320664
3 C 6.0000 -0.52275387 1.00524002 1.08953747
4 C 6.0000 0.08400592 1.84175322 0.14865813
5 C 6.0000 0.73769722 1.28007782 -0.92889783
6 C 6.0000 0.80527332 -0.10649631 -1.09986594
7 O 8.0000 1.50361676 -0.65192029 -2.14186907
8 C 6.0000 0.17317495 -0.95753926 -0.17629232
9 O 8.0000 0.16461525 -2.32034260 -0.20511266
10 C 6.0000 0.25838481 -3.04222369 -1.43834811
11 C 6.0000 -0.47138393 -0.37533437 0.91123678
12 H 1.0000 -1.65797715 0.79792299 2.94047336
13 H 1.0000 0.03777457 2.91259559 0.28158506
14 H 1.0000 1.22874191 1.91330734 -1.65919286
15 H 1.0000 1.86086516 0.05486909 -2.68828277
16 H 1.0000 0.00333944 -4.06712194 -1.18325192
17 H 1.0000 1.26080033 -3.00219760 -1.85426596
18 H 1.0000 -0.45662656 -2.66146059 -2.16852369
19 H 1.0000 -0.94145647 -1.03818819 1.62616550
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3828189445
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.8198452373 0.4919740165 2.3291066808
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.27779E-07
Largest S eigenvalue : 8.39833E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.28D-07 1.59D-06 3.59D-06 6.00D-06 8.40D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1281.5
Time prior to 1st pass: 1281.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913514153 -1.12D+03 4.19D-05 3.62D-05 1286.4
d= 0,ls=0.0,diis 2 -535.4913576377 -6.22D-06 4.76D-06 1.03D-06 1291.4
d= 0,ls=0.0,diis 3 -535.4913574154 2.22D-07 3.07D-06 3.76D-06 1296.4
Total DFT energy = -535.491357415373
One electron energy = -1881.100944923030
Coulomb energy = 836.464642334462
Exchange-Corr. energy = -72.237873771282
Nuclear repulsion energy = 581.382818944476
Numeric. integr. density = 79.999988403860
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019329D+01
MO Center= -2.5D-01, 1.4D+00, 6.7D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.420231 3 C s 88 -0.375937 4 C s
60 0.336531 3 C s 89 -0.301109 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097596D+00
MO Center= 1.2D+00, -6.8D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466346 7 O s 184 0.319448 7 O s
238 0.184003 9 O s 176 -0.158262 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071101D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469206 9 O s 242 0.325230 9 O s
180 -0.202334 7 O s 184 -0.164270 7 O s
213 0.158681 8 C s 234 -0.158454 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046801D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483228 1 O s 10 0.315336 1 O s
35 0.215096 2 C s 2 -0.164868 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780395D-01
MO Center= 8.2D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221776 3 C s 296 0.216828 11 C s
93 0.209498 4 C s 122 0.198363 5 C s
151 0.173703 6 C s 209 0.172848 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804940D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260365 8 C s 93 0.236889 4 C s
122 0.201828 5 C s 267 0.193095 10 C s
296 -0.176660 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783500D-01
MO Center= 3.7D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270526 3 C s 151 -0.249657 6 C s
122 -0.211037 5 C s 296 0.176441 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112429D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332480 10 C s 93 -0.170378 4 C s
151 0.156842 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671406D-01
MO Center= 6.7D-02, -7.7D-02, 1.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218395 11 C s 35 0.201585 2 C s
151 0.174285 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445342D-01
MO Center= 7.8D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229615 4 C s 35 -0.188798 2 C s
122 -0.188166 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805321D-01
MO Center= -1.6D-01, -2.8D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223711 2 C s 209 0.171386 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745516D-01
MO Center= 6.8D-01, -4.9D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.195501 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342767D-01
MO Center= -9.2D-02, 8.7D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121768 9 O py 38 0.120588 2 C pz
321 0.111145 12 H s 96 -0.109601 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088166D-01
MO Center= -1.8D-02, -5.1D-01, 7.5D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163065 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911801D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.190986 3 C s 130 -0.154592 5 C s
Vector 26 Occ=2.000000D+00 E=-4.816605D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181434 9 O px 268 0.181385 10 C px
243 0.156830 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594137D-01
MO Center= -3.5D-02, 6.8D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139129 6 C s 299 0.137673 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.500367D-01
MO Center= -1.3D-01, 4.2D-01, 3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.128153 7 O py 8 0.120129 1 O py
298 0.119166 11 C py 10 0.116257 1 O s
391 -0.115455 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449916D-01
MO Center= 3.6D-02, -7.3D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 -0.141729 10 C py 8 0.129236 1 O py
Vector 30 Occ=2.000000D+00 E=-4.340871D-01
MO Center= 5.0D-01, -4.0D-01, -8.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.194402 7 O px 185 0.169919 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216638D-01
MO Center= -8.8D-02, 1.3D-01, 2.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192051 1 O py 72 -0.182128 3 C s
182 -0.164578 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065630D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219591 1 O px 36 0.189103 2 C px
11 0.182382 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957475D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194118 7 O py 186 0.159857 7 O py
96 -0.151032 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.856017D-01
MO Center= 6.6D-03, 2.4D-01, 1.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.184016 4 C py 66 -0.155204 3 C py
Vector 35 Occ=2.000000D+00 E=-3.706197D-01
MO Center= 1.4D-01, -7.0D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146954 7 O px 185 0.136549 7 O px
239 -0.132288 9 O px
Vector 36 Occ=2.000000D+00 E=-3.435756D-01
MO Center= 1.2D-01, -6.5D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189932 9 O pz 245 0.176218 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.269709D-01
MO Center= 2.0D-01, -1.0D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252705 9 O px 243 0.238616 9 O px
235 0.174027 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660542D-01
MO Center= 7.3D-02, 4.8D-01, 8.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189008 5 C px 297 -0.179229 11 C px
127 0.167239 5 C px 301 -0.156588 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620086D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325699 1 O pz 13 0.303377 1 O pz
5 0.225517 1 O pz 43 0.203989 2 C s
7 -0.179329 1 O px 11 -0.167140 1 O px
322 -0.164709 12 H s
Vector 40 Occ=2.000000D+00 E=-2.356907D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207470 9 O px 243 0.203734 9 O px
210 -0.161934 8 C px 214 -0.157834 8 C px
Vector 41 Occ=0.000000D+00 E=-6.736042D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274922 2 C px 156 0.207477 6 C px
11 -0.202023 1 O px 36 0.202858 2 C px
102 -0.191072 4 C px 7 -0.186605 1 O px
73 0.182092 3 C px 42 0.166178 2 C pz
152 0.156181 6 C px 158 0.154671 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.000779D-02
MO Center= 1.5D-01, 4.6D-01, -5.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.517348 8 C py 305 -0.476035 11 C px
275 0.452370 10 C s 131 -0.444855 5 C px
220 0.431325 8 C pz 218 0.337382 8 C px
102 0.332145 4 C px 307 -0.317344 11 C pz
127 -0.280754 5 C px 133 -0.280822 5 C pz
Vector 43 Occ=0.000000D+00 E=-2.473752D-02
MO Center= 1.9D+00, 4.1D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -1.715565 14 H s 275 1.585552 10 C s
43 1.116248 2 C s 353 -1.088786 15 H s
133 -1.076959 5 C pz 75 -0.915540 3 C pz
131 0.773829 5 C px 219 0.712923 8 C py
383 -0.584597 18 H s 132 0.568441 5 C py
Vector 44 Occ=0.000000D+00 E=-3.125021D-03
MO Center= -1.6D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.242278 10 C s 43 1.874282 2 C s
393 -1.613898 19 H s 383 -1.484145 18 H s
363 -1.390061 16 H s 130 -1.369501 5 C s
343 1.143297 14 H s 75 -1.080657 3 C pz
306 -1.054981 11 C py 307 1.047626 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.515808D-03
MO Center= -3.6D-01, 5.6D-01, 7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.472653 3 C s 343 -2.388725 14 H s
43 2.349780 2 C s 133 -2.047107 5 C pz
393 -2.005106 19 H s 323 -1.963529 12 H s
75 -1.681183 3 C pz 130 -1.394519 5 C s
306 -1.389871 11 C py 131 1.346610 5 C px
Vector 46 Occ=0.000000D+00 E= 1.499590D-02
MO Center= 4.7D-03, 3.1D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.285621 5 C s 275 2.251569 10 C s
333 -2.218022 13 H s 393 2.080477 19 H s
43 -1.892331 2 C s 343 -1.665473 14 H s
72 -1.654039 3 C s 306 1.548846 11 C py
103 1.476302 4 C py 383 -1.239082 18 H s
Vector 47 Occ=0.000000D+00 E= 2.310635D-02
MO Center= -1.1D-01, -1.4D+00, -8.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -2.393366 18 H s 72 2.370005 3 C s
130 -2.294140 5 C s 363 2.112313 16 H s
275 -1.682525 10 C s 373 1.578024 17 H s
219 -1.181956 8 C py 75 -1.098793 3 C pz
102 0.915875 4 C px 104 -0.855610 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.727371D-02
MO Center= -2.9D-01, -1.5D+00, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.566067 3 C s 130 -5.291258 5 C s
323 2.851030 12 H s 43 -2.497607 2 C s
104 -2.441312 4 C pz 101 -2.197925 4 C s
162 1.855968 6 C pz 393 -1.747917 19 H s
74 1.417080 3 C py 159 1.396173 6 C s
Vector 49 Occ=0.000000D+00 E= 2.909963D-02
MO Center= 1.5D-01, -9.8D-01, -1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.050079 5 C s 363 3.037613 16 H s
43 2.919328 2 C s 333 -2.702595 13 H s
103 2.684180 4 C py 275 2.646656 10 C s
159 -2.274598 6 C s 277 1.967943 10 C py
393 1.849404 19 H s 373 -1.822111 17 H s
Vector 50 Occ=0.000000D+00 E= 3.758123D-02
MO Center= -2.7D-02, -6.9D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.025929 2 C s 383 2.345747 18 H s
159 -2.264228 6 C s 373 -2.051285 17 H s
75 -1.998416 3 C pz 333 -1.674781 13 H s
72 -1.381217 3 C s 101 1.375963 4 C s
132 -1.200834 5 C py 103 1.174709 4 C py
Vector 51 Occ=0.000000D+00 E= 4.824853D-02
MO Center= -1.0D-01, -1.5D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.193830 3 C s 343 -3.679252 14 H s
393 -3.411976 19 H s 130 -3.207743 5 C s
363 3.201496 16 H s 333 2.822961 13 H s
373 -2.713689 17 H s 133 -2.431608 5 C pz
103 -2.097707 4 C py 307 2.093374 11 C pz
Vector 52 Occ=0.000000D+00 E= 5.677701D-02
MO Center= 1.0D-01, 4.9D-01, 2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.093093 14 H s 333 -4.255868 13 H s
132 -3.777986 5 C py 219 -3.014740 8 C py
393 -2.825238 19 H s 101 2.779039 4 C s
103 2.742669 4 C py 323 2.710741 12 H s
74 -2.220471 3 C py 353 -2.197118 15 H s
Vector 53 Occ=0.000000D+00 E= 6.008975D-02
MO Center= -2.8D-02, 3.6D-01, 9.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.872908 3 C s 130 -4.578602 5 C s
343 3.098108 14 H s 393 -2.950702 19 H s
104 -2.408332 4 C pz 333 -2.339034 13 H s
73 2.236004 3 C px 323 2.206542 12 H s
373 2.036019 17 H s 103 1.971969 4 C py
Vector 54 Occ=0.000000D+00 E= 6.678809D-02
MO Center= 5.2D-01, -1.1D-01, -3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.664914 3 C s 43 -8.223202 2 C s
130 -6.354163 5 C s 101 -5.858654 4 C s
159 5.773742 6 C s 74 3.646801 3 C py
161 2.361197 6 C py 275 2.191463 10 C s
73 -1.879479 3 C px 46 1.849150 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.123208D-02
MO Center= -8.0D-01, 6.4D-02, -4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.348299 3 C s 130 -8.307814 5 C s
101 -3.426964 4 C s 43 -3.085824 2 C s
104 -2.825321 4 C pz 75 -2.712865 3 C pz
307 2.300068 11 C pz 393 -2.276792 19 H s
159 2.262440 6 C s 102 2.180849 4 C px
Vector 56 Occ=0.000000D+00 E= 8.427494D-02
MO Center= 1.9D+00, 7.0D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.722479 2 C s 75 -11.244055 3 C pz
159 -9.878457 6 C s 133 -8.640597 5 C pz
73 7.076519 3 C px 101 6.413693 4 C s
343 -5.655128 14 H s 131 5.594315 5 C px
130 -5.056787 5 C s 161 -4.459245 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663198D-02
MO Center= -9.6D-02, 1.0D+00, 5.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.535296 2 C s 159 -8.724414 6 C s
101 6.358132 4 C s 75 -5.379787 3 C pz
72 -4.723042 3 C s 333 -3.945311 13 H s
74 -3.920582 3 C py 132 -3.801495 5 C py
133 -3.325783 5 C pz 103 3.007635 4 C py
Vector 58 Occ=0.000000D+00 E= 9.575838D-02
MO Center= -2.8D-01, -9.1D-01, 2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.475406 2 C s 219 6.329766 8 C py
306 -4.169619 11 C py 275 3.762860 10 C s
75 -3.684217 3 C pz 373 3.579958 17 H s
133 -3.426802 5 C pz 383 -3.255252 18 H s
393 -3.205057 19 H s 130 -3.014157 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011500D-01
MO Center= 3.9D-01, -3.5D-01, -2.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.933512 2 C s 219 5.482014 8 C py
159 -3.473767 6 C s 306 -3.232017 11 C py
275 3.172265 10 C s 131 2.898276 5 C px
343 -2.858233 14 H s 160 -2.780421 6 C px
133 -2.580209 5 C pz 75 -2.427244 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.057365D-01
MO Center= -1.2D-01, -6.5D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.225539 2 C s 75 -9.695298 3 C pz
159 -9.212227 6 C s 275 -7.695201 10 C s
133 -7.533320 5 C pz 130 -6.630594 5 C s
393 -6.573160 19 H s 73 5.857950 3 C px
162 5.218909 6 C pz 101 5.101140 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122823D-01
MO Center= 6.0D-01, 9.9D-01, -8.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.069821 2 C s 72 -13.226895 3 C s
159 -12.425161 6 C s 132 -6.198437 5 C py
343 5.745603 14 H s 101 5.443664 4 C s
75 -4.805493 3 C pz 46 -4.553457 2 C pz
74 -4.120967 3 C py 161 -4.064464 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142287D-01
MO Center= -9.5D-01, -1.6D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.193215 3 C s 275 8.971457 10 C s
307 6.180613 11 C pz 393 -6.047175 19 H s
130 -5.131091 5 C s 306 -4.679845 11 C py
305 -4.330962 11 C px 323 -3.861098 12 H s
74 3.155187 3 C py 75 -3.048683 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.188296D-01
MO Center= 4.0D-01, 6.1D-01, -1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.468980 3 C s 130 -9.739605 5 C s
159 7.471803 6 C s 275 7.422519 10 C s
43 -6.405107 2 C s 101 -5.784762 4 C s
74 5.492077 3 C py 104 -3.608631 4 C pz
103 3.512252 4 C py 343 -3.335275 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259205D-01
MO Center= -4.0D-02, -1.6D+00, -5.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.042658 3 C s 43 -16.000186 2 C s
130 -14.464073 5 C s 159 12.857264 6 C s
275 -11.702586 10 C s 219 -8.894609 8 C py
101 -7.767030 4 C s 162 5.985051 6 C pz
74 5.642223 3 C py 161 5.040790 6 C py
Vector 65 Occ=0.000000D+00 E= 1.280427D-01
MO Center= -2.5D-01, -9.2D-01, -2.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.988316 2 C s 159 -8.640048 6 C s
275 -5.825451 10 C s 72 -4.855812 3 C s
75 -4.729496 3 C pz 101 4.616897 4 C s
306 -4.188358 11 C py 73 4.152929 3 C px
219 4.053485 8 C py 161 -3.450023 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314794D-01
MO Center= -2.3D-01, 3.2D-01, 4.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.768000 3 C s 130 -6.925379 5 C s
43 4.108994 2 C s 323 -3.984316 12 H s
104 -3.922682 4 C pz 74 3.462193 3 C py
363 3.322846 16 H s 219 2.992104 8 C py
131 2.744000 5 C px 277 2.635356 10 C py
Vector 67 Occ=0.000000D+00 E= 1.396595D-01
MO Center= -5.8D-02, -1.0D+00, -2.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.670756 16 H s 277 4.176657 10 C py
373 -3.417251 17 H s 74 -2.721199 3 C py
275 2.649903 10 C s 306 2.405008 11 C py
162 2.286410 6 C pz 305 -2.252696 11 C px
383 -2.257799 18 H s 133 -1.893241 5 C pz
Vector 68 Occ=0.000000D+00 E= 1.405226D-01
MO Center= -5.4D-01, -4.4D-01, 9.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.199222 3 C s 43 -12.769851 2 C s
159 11.201387 6 C s 101 -7.201845 4 C s
74 6.244358 3 C py 130 -6.202356 5 C s
75 5.443684 3 C pz 46 5.016907 2 C pz
220 4.308418 8 C pz 161 4.143998 6 C py
Vector 69 Occ=0.000000D+00 E= 1.454874D-01
MO Center= -5.3D-01, 2.7D-01, 6.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.423003 2 C s 159 -10.641281 6 C s
132 -8.283657 5 C py 73 7.808874 3 C px
104 -7.754172 4 C pz 75 -7.554963 3 C pz
130 -7.487565 5 C s 46 -7.005906 2 C pz
323 6.244838 12 H s 101 6.145588 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492393D-01
MO Center= -3.0D-01, 3.5D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.735676 3 C s 130 -5.995391 5 C s
103 -5.386944 4 C py 101 -5.096351 4 C s
159 5.107345 6 C s 104 -5.063276 4 C pz
323 4.912853 12 H s 43 -4.790730 2 C s
275 -4.713246 10 C s 333 4.102129 13 H s
Vector 71 Occ=0.000000D+00 E= 1.507449D-01
MO Center= 5.2D-01, 1.3D+00, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.756234 2 C s 159 -9.059392 6 C s
103 8.679494 4 C py 132 -8.457674 5 C py
333 -8.420764 13 H s 75 -7.713530 3 C pz
101 7.165213 4 C s 130 -6.986906 5 C s
102 6.057646 4 C px 343 5.794913 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602221D-01
MO Center= 1.8D-02, 5.0D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.487616 14 H s 132 -7.150087 5 C py
133 5.811232 5 C pz 162 -5.699371 6 C pz
220 4.850123 8 C pz 103 4.469423 4 C py
72 -4.082305 3 C s 333 -3.710147 13 H s
393 -3.410094 19 H s 323 3.075408 12 H s
Vector 73 Occ=0.000000D+00 E= 1.637192D-01
MO Center= 3.5D-01, -5.4D-01, 1.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.174794 2 C s 75 -10.947743 3 C pz
159 -10.825534 6 C s 72 -7.131090 3 C s
101 6.914191 4 C s 393 -5.674806 19 H s
307 5.401482 11 C pz 133 -5.343302 5 C pz
46 -3.789737 2 C pz 102 3.778344 4 C px
Vector 74 Occ=0.000000D+00 E= 1.643919D-01
MO Center= -3.0D-01, -7.2D-01, 5.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.864564 3 C s 130 -25.302904 5 C s
101 -12.687308 4 C s 43 -12.569944 2 C s
159 11.454198 6 C s 104 -11.286061 4 C pz
74 10.466591 3 C py 393 -7.897591 19 H s
102 6.298927 4 C px 161 5.503846 6 C py
Vector 75 Occ=0.000000D+00 E= 1.707304D-01
MO Center= 3.5D-01, -5.8D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.212903 3 C s 130 -6.022315 5 C s
103 5.185383 4 C py 43 -4.442784 2 C s
333 -4.250894 13 H s 306 3.757587 11 C py
307 3.429951 11 C pz 343 3.365464 14 H s
132 -3.232199 5 C py 45 2.921047 2 C py
Vector 76 Occ=0.000000D+00 E= 1.811611D-01
MO Center= -4.0D-01, 5.9D-01, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.716998 2 C s 130 -9.157418 5 C s
72 6.605854 3 C s 75 -6.400887 3 C pz
133 -6.210990 5 C pz 333 5.925721 13 H s
102 5.792951 4 C px 103 -5.055970 4 C py
159 -4.897977 6 C s 74 4.680895 3 C py
Vector 77 Occ=0.000000D+00 E= 1.819995D-01
MO Center= 4.7D-01, -1.1D+00, -9.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.780412 5 C s 43 -18.777921 2 C s
104 14.886895 4 C pz 72 -13.919513 3 C s
75 12.416932 3 C pz 159 10.090499 6 C s
132 8.265079 5 C py 102 -7.804475 4 C px
73 -7.640015 3 C px 131 -6.390169 5 C px
Vector 78 Occ=0.000000D+00 E= 1.929906D-01
MO Center= 1.6D-01, 1.9D-01, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.031884 2 C s 72 -18.284969 3 C s
159 -15.331627 6 C s 101 9.350803 4 C s
46 -6.226994 2 C pz 73 5.258147 3 C px
74 -4.952068 3 C py 130 4.893844 5 C s
131 4.895695 5 C px 104 -4.389685 4 C pz
Vector 79 Occ=0.000000D+00 E= 1.977392D-01
MO Center= -7.2D-02, -8.3D-02, 7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.241304 2 C s 130 -11.811992 5 C s
75 -10.628387 3 C pz 73 10.298174 3 C px
159 -10.140477 6 C s 131 7.605738 5 C px
161 -7.482864 6 C py 104 -6.548983 4 C pz
133 -6.518261 5 C pz 306 -6.274345 11 C py
Vector 80 Occ=0.000000D+00 E= 2.020654D-01
MO Center= 2.4D-01, 1.3D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 46.938487 3 C s 130 -35.233989 5 C s
104 -16.060067 4 C pz 101 -13.790984 4 C s
159 10.423881 6 C s 74 10.326926 3 C py
43 -9.377219 2 C s 102 9.312448 4 C px
161 7.124636 6 C py 132 -5.464067 5 C py
Vector 81 Occ=0.000000D+00 E= 2.071831D-01
MO Center= 5.5D-01, -8.8D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.968683 3 C s 130 -32.515382 5 C s
133 -14.497440 5 C pz 219 13.675252 8 C py
74 13.025430 3 C py 75 -12.732372 3 C pz
104 -10.791866 4 C pz 162 10.601004 6 C pz
101 -10.406954 4 C s 102 9.375617 4 C px
Vector 82 Occ=0.000000D+00 E= 2.244928D-01
MO Center= -2.8D-01, -4.2D-01, -2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.860182 2 C s 159 -16.147694 6 C s
72 -11.978920 3 C s 132 -9.881301 5 C py
219 -8.491147 8 C py 104 -8.237255 4 C pz
46 -7.464045 2 C pz 162 6.165920 6 C pz
101 5.880925 4 C s 102 5.634588 4 C px
Vector 83 Occ=0.000000D+00 E= 2.351922D-01
MO Center= 4.1D-01, -4.2D-01, -1.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.182765 3 C s 219 -12.470203 8 C py
275 -11.686473 10 C s 130 -8.966016 5 C s
73 6.883834 3 C px 220 -5.714881 8 C pz
104 -5.009110 4 C pz 75 -4.861571 3 C pz
213 4.439584 8 C s 217 4.277594 8 C s
Vector 84 Occ=0.000000D+00 E= 2.412880D-01
MO Center= 4.2D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.707937 5 C s 72 47.037979 3 C s
104 -26.110984 4 C pz 75 -23.979599 3 C pz
43 18.986546 2 C s 102 18.287196 4 C px
133 -15.645691 5 C pz 132 -14.020719 5 C py
73 12.574321 3 C px 103 11.406609 4 C py
Vector 85 Occ=0.000000D+00 E= 2.459494D-01
MO Center= 6.1D-02, -9.4D-02, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.609289 3 C s 101 -14.502672 4 C s
130 -14.273128 5 C s 159 13.540003 6 C s
43 -12.680525 2 C s 275 11.148244 10 C s
74 9.959629 3 C py 219 8.646569 8 C py
75 7.575145 3 C pz 104 -7.132906 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.517866D-01
MO Center= 4.7D-01, -8.2D-02, -4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.831597 5 C s 72 -23.454766 3 C s
104 13.126792 4 C pz 75 12.128697 3 C pz
132 11.369184 5 C py 73 -10.969013 3 C px
43 -10.274583 2 C s 219 9.949710 8 C py
133 6.987118 5 C pz 159 6.816831 6 C s
Vector 87 Occ=0.000000D+00 E= 2.577418D-01
MO Center= 2.2D-01, 2.4D-01, 6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -19.313013 5 C s 72 19.215758 3 C s
104 -12.466488 4 C pz 219 10.789298 8 C py
306 -8.718408 11 C py 74 7.154847 3 C py
101 -7.025586 4 C s 393 -5.933203 19 H s
102 5.257178 4 C px 73 5.169693 3 C px
Vector 88 Occ=0.000000D+00 E= 2.618660D-01
MO Center= 1.4D-01, 6.9D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.320412 2 C s 72 -44.538247 3 C s
159 -39.638399 6 C s 101 25.294939 4 C s
75 -19.604912 3 C pz 74 -16.088183 3 C py
161 -14.644668 6 C py 73 11.930070 3 C px
130 11.223784 5 C s 162 -10.980323 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670598D-01
MO Center= -3.4D-01, 1.5D-01, 5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.257861 2 C s 159 -40.359619 6 C s
72 -27.191525 3 C s 75 -26.237813 3 C pz
101 23.082866 4 C s 132 -18.621054 5 C py
73 15.282434 3 C px 275 10.623724 10 C s
104 -10.141423 4 C pz 74 -9.663195 3 C py
Vector 90 Occ=0.000000D+00 E= 2.727270D-01
MO Center= -2.7D-01, 5.9D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.690755 3 C s 130 -16.667281 5 C s
133 -8.179932 5 C pz 275 7.302654 10 C s
307 7.121180 11 C pz 75 -6.794247 3 C pz
162 6.511141 6 C pz 43 -6.377734 2 C s
101 -6.292763 4 C s 104 -5.873230 4 C pz
Vector 91 Occ=0.000000D+00 E= 2.770846D-01
MO Center= 7.3D-01, 4.7D-02, -8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 43.731550 2 C s 159 -29.103056 6 C s
75 -22.138478 3 C pz 133 -15.658869 5 C pz
73 13.456349 3 C px 101 13.466225 4 C s
130 -12.170118 5 C s 104 -10.821568 4 C pz
72 -10.117492 3 C s 131 9.825276 5 C px
Vector 92 Occ=0.000000D+00 E= 2.873773D-01
MO Center= -2.5D-02, -1.6D-01, -7.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.350149 3 C s 130 -23.380814 5 C s
275 -17.409478 10 C s 104 -13.169979 4 C pz
219 -9.999130 8 C py 102 8.314972 4 C px
132 -7.429348 5 C py 75 -6.557514 3 C pz
133 -6.316040 5 C pz 307 5.833345 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901761D-01
MO Center= -1.6D-01, 2.5D-01, 7.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.867626 2 C s 130 -19.859290 5 C s
75 -15.124053 3 C pz 72 14.200165 3 C s
275 -13.768751 10 C s 132 -12.371528 5 C py
104 -12.006945 4 C pz 159 -10.356438 6 C s
73 9.208225 3 C px 102 7.595081 4 C px
Vector 94 Occ=0.000000D+00 E= 2.937395D-01
MO Center= 2.7D-02, 7.1D-01, 2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -11.273465 3 C pz 72 11.048561 3 C s
307 10.618714 11 C pz 220 -10.506240 8 C pz
219 -10.360243 8 C py 130 -9.887385 5 C s
133 -7.988678 5 C pz 73 6.486613 3 C px
104 -6.301932 4 C pz 162 6.002027 6 C pz
Vector 95 Occ=0.000000D+00 E= 3.044410D-01
MO Center= -5.5D-02, 6.2D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.197436 5 C s 43 -28.050143 2 C s
72 -26.500855 3 C s 104 25.479923 4 C pz
75 22.535759 3 C pz 132 21.266790 5 C py
159 16.505887 6 C s 102 -16.219750 4 C px
73 -13.359327 3 C px 46 9.527691 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.137142D-01
MO Center= -3.2D-01, -1.3D+00, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.158580 3 C s 43 -12.237545 2 C s
130 -11.616361 5 C s 159 10.158624 6 C s
101 -8.505957 4 C s 74 7.271944 3 C py
275 5.592801 10 C s 161 4.854555 6 C py
160 -3.790333 6 C px 46 3.708472 2 C pz
Vector 97 Occ=0.000000D+00 E= 3.232249D-01
MO Center= -5.2D-02, -4.1D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 51.288917 3 C s 130 -32.229344 5 C s
43 -22.089070 2 C s 159 20.267421 6 C s
101 -17.576267 4 C s 104 -14.713658 4 C pz
74 13.293052 3 C py 161 9.997327 6 C py
102 9.390492 4 C px 219 -6.659514 8 C py
Vector 98 Occ=0.000000D+00 E= 3.293036D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.226610 3 C s 130 -32.193587 5 C s
43 18.310354 2 C s 104 -15.777528 4 C pz
75 -13.752272 3 C pz 133 -13.609820 5 C pz
74 12.423482 3 C py 102 9.905075 4 C px
73 8.439272 3 C px 131 8.071384 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388898D-01
MO Center= 4.0D-01, 1.4D-02, 7.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.568207 5 C s 72 8.975943 3 C s
246 6.100587 9 O s 104 -5.886130 4 C pz
132 -5.729143 5 C py 161 5.727566 6 C py
101 -5.512131 4 C s 343 5.286457 14 H s
126 -5.168256 5 C s 219 -5.050129 8 C py
Vector 100 Occ=0.000000D+00 E= 3.489202D-01
MO Center= 4.2D-01, -3.8D-01, -7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.969826 2 C s 159 -16.605091 6 C s
72 -16.240901 3 C s 74 -13.408860 3 C py
219 -11.726046 8 C py 132 -10.508182 5 C py
101 10.434333 4 C s 306 9.845789 11 C py
75 -6.206475 3 C pz 103 5.902761 4 C py
Vector 101 Occ=0.000000D+00 E= 3.574481D-01
MO Center= 6.3D-01, -2.6D-01, -7.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -25.118494 3 C s 43 23.369563 2 C s
159 -20.428723 6 C s 101 12.596074 4 C s
75 -12.109893 3 C pz 103 -10.639239 4 C py
161 -10.459957 6 C py 130 9.779043 5 C s
74 -8.753293 3 C py 246 -8.215894 9 O s
Vector 102 Occ=0.000000D+00 E= 3.598642D-01
MO Center= -4.4D-01, 4.1D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.282764 3 C s 130 -21.667362 5 C s
159 20.407271 6 C s 43 -17.750887 2 C s
74 17.664234 3 C py 101 -15.139169 4 C s
306 -10.988260 11 C py 104 -8.003006 4 C pz
275 7.446088 10 C s 393 -7.220666 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634906D-01
MO Center= 1.1D-01, 2.2D-02, 1.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.219241 2 C s 130 -12.234979 5 C s
104 -9.303568 4 C pz 132 -7.983768 5 C py
159 -7.289739 6 C s 75 -7.095757 3 C pz
102 6.098175 4 C px 72 5.917750 3 C s
103 5.626496 4 C py 188 -4.756123 7 O s
Vector 104 Occ=0.000000D+00 E= 3.661337D-01
MO Center= -2.7D-02, 1.3D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.086107 2 C s 159 -20.461178 6 C s
75 -12.697621 3 C pz 162 -10.022136 6 C pz
104 -9.756897 4 C pz 72 -8.988494 3 C s
130 -8.587192 5 C s 101 8.179869 4 C s
73 7.957720 3 C px 161 -7.856278 6 C py
Vector 105 Occ=0.000000D+00 E= 3.808362D-01
MO Center= 8.8D-02, 1.7D-01, 4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.416687 5 C s 72 20.845499 3 C s
43 10.734276 2 C s 104 -8.662613 4 C pz
132 -8.089358 5 C py 74 7.812960 3 C py
75 -7.385438 3 C pz 188 7.064646 7 O s
14 -5.997803 1 O s 102 5.823849 4 C px
Vector 106 Occ=0.000000D+00 E= 3.863927D-01
MO Center= -2.7D-01, 1.9D-01, 7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.372573 3 C s 130 -11.601211 5 C s
104 -6.018532 4 C pz 68 4.952795 3 C s
103 4.468298 4 C py 75 -3.871262 3 C pz
102 3.788728 4 C px 300 -3.540058 11 C s
275 -3.113783 10 C s 132 -3.078104 5 C py
Vector 107 Occ=0.000000D+00 E= 3.925108D-01
MO Center= 3.0D-01, -3.8D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.830361 3 C s 159 22.822831 6 C s
43 -22.438740 2 C s 101 -15.959627 4 C s
130 -14.486495 5 C s 74 13.446558 3 C py
219 9.340185 8 C py 275 9.245487 10 C s
75 8.315869 3 C pz 306 -7.014578 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291972D-01
MO Center= -2.3D-01, -5.1D-01, 1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.925780 5 C s 72 -12.351167 3 C s
75 11.764259 3 C pz 43 -10.184828 2 C s
104 8.120019 4 C pz 159 7.849355 6 C s
73 -7.161050 3 C px 133 6.572686 5 C pz
300 6.434567 11 C s 102 -5.297334 4 C px
Vector 109 Occ=0.000000D+00 E= 4.377078D-01
MO Center= -1.6D-02, -7.8D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.361288 2 C s 159 -8.295654 6 C s
72 -6.697416 3 C s 75 -5.251525 3 C pz
39 -4.601466 2 C s 306 -4.607996 11 C py
300 4.163503 11 C s 219 3.894939 8 C py
188 3.754672 7 O s 101 3.661033 4 C s
Vector 110 Occ=0.000000D+00 E= 4.476393D-01
MO Center= 3.0D-01, -2.8D-01, -5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.193109 2 C s 159 -27.525732 6 C s
75 -20.577881 3 C pz 101 14.758657 4 C s
72 -13.313738 3 C s 73 12.074413 3 C px
74 -10.100519 3 C py 188 8.629098 7 O s
132 -8.428451 5 C py 133 -8.108891 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.607768D-01
MO Center= 3.5D-02, 1.2D+00, 5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.124284 5 C s 72 -12.859399 3 C s
75 6.952494 3 C pz 104 5.683615 4 C pz
219 -4.531661 8 C py 14 -4.447737 1 O s
213 4.399813 8 C s 132 4.368160 5 C py
275 -4.367056 10 C s 300 4.355835 11 C s
Vector 112 Occ=0.000000D+00 E= 4.665831D-01
MO Center= 8.5D-02, -1.5D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.533066 2 C s 300 6.588106 11 C s
159 -6.065264 6 C s 155 -5.570490 6 C s
188 5.511776 7 O s 97 -4.629783 4 C s
162 4.608802 6 C pz 130 -4.351030 5 C s
213 -4.089801 8 C s 75 -3.550486 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.805851D-01
MO Center= -5.0D-01, 9.5D-01, 7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.400016 3 C s 43 -16.010547 2 C s
159 13.087193 6 C s 130 -9.811580 5 C s
39 -7.412609 2 C s 101 -7.020761 4 C s
14 5.351009 1 O s 126 5.195551 5 C s
188 -5.083041 7 O s 219 -5.042814 8 C py
Vector 114 Occ=0.000000D+00 E= 4.840530D-01
MO Center= 1.2D-01, 6.2D-01, -2.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.896388 2 C s 219 -4.548104 8 C py
300 4.439613 11 C s 75 -4.192370 3 C pz
97 -4.017249 4 C s 126 4.015218 5 C s
159 -3.944442 6 C s 101 3.260876 4 C s
275 -3.233182 10 C s 271 -3.173698 10 C s
Vector 115 Occ=0.000000D+00 E= 5.046388D-01
MO Center= -2.2D-01, 9.9D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.643952 4 C s 75 12.462796 3 C pz
130 12.126135 5 C s 43 -9.702860 2 C s
126 -8.273721 5 C s 159 8.182799 6 C s
73 -7.845826 3 C px 132 7.311946 5 C py
300 6.908643 11 C s 72 -5.993212 3 C s
center of mass
--------------
x = 0.06006393 y = 0.06925573 z = 0.08864845
moments of inertia (a.u.)
------------------
2952.721270462749 382.081734433224 676.420997518390
382.081734433224 1630.362127302673 -894.391477805484
676.420997518390 -894.391477805484 2141.822308725420
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.629639 -2.595103 -2.595103 5.819845
1 0 1 0 -0.871824 -0.681899 -0.681899 0.491974
1 0 0 1 -1.525289 -1.927198 -1.927198 2.329107
2 2 0 0 -47.767023 -135.690700 -135.690700 223.614377
2 1 1 0 5.431729 98.425067 98.425067 -191.418405
2 1 0 1 -1.846546 181.108879 181.108879 -364.064304
2 0 2 0 -51.892505 -500.400087 -500.400087 948.907669
2 0 1 1 -6.302188 -239.694822 -239.694822 473.087455
2 0 0 2 -46.096402 -355.916693 -355.916693 665.736984
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.519429 5.174885 4.747523 0.000015 0.000007 0.000003
2 C -2.306153 2.944320 4.276840 0.000043 0.000012 0.000035
3 C -0.987862 1.899628 2.058927 -0.000245 -0.000005 -0.000104
4 C 0.158748 3.480409 0.280923 0.000087 0.000031 -0.000033
5 C 1.394046 2.418996 -1.755362 0.000048 0.000046 0.000093
6 C 1.521746 -0.201249 -2.078445 -0.000694 -0.000031 -0.000453
7 O 2.841424 -1.231951 -4.047546 0.000205 0.000038 0.000102
8 C 0.327253 -1.809487 -0.333144 0.001641 -0.000066 0.000359
9 O 0.311078 -4.384812 -0.387607 -0.003092 0.000054 -0.000456
10 C 0.488276 -5.748969 -2.718084 0.001497 0.000002 0.000142
11 C -0.890786 -0.709279 1.721988 0.000481 0.000008 0.000326
12 H -3.133123 1.507856 5.556689 -0.000014 -0.000014 -0.000006
13 H 0.071384 5.504008 0.532119 -0.000067 0.000004 -0.000017
14 H 2.321986 3.615627 -3.135420 0.000059 -0.000015 0.000010
15 H 3.516525 0.103688 -5.080118 -0.000132 -0.000005 -0.000092
16 H 0.006311 -7.685746 -2.236022 0.000187 -0.000039 0.000047
17 H 2.382567 -5.673331 -3.504055 -0.000045 0.000134 -0.000082
18 H -0.862899 -5.029431 -4.097916 -0.000123 -0.000129 0.000051
19 H -1.779095 -1.961891 3.073007 0.000147 -0.000031 0.000077
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.37 |
----------------------------------------
| WALL | 0.01 | 15.38 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 21 -535.49135742 -5.0D-06 0.00081 0.00013 0.01022 0.03414 1528.4
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 1.21163 0.00001
2 Stretch 2 3 1.47302 0.00001
3 Stretch 2 12 1.10816 0.00001
4 Stretch 3 4 1.39756 0.00004
5 Stretch 3 11 1.39299 0.00001
6 Stretch 4 5 1.37983 -0.00001
7 Stretch 4 13 1.08005 0.00000
8 Stretch 5 6 1.39871 0.00005
9 Stretch 5 14 1.08417 0.00001
10 Stretch 6 7 1.36782 0.00002
11 Stretch 6 8 1.40599 0.00003
12 Stretch 7 15 0.96216 0.00000
13 Stretch 8 9 1.36313 -0.00001
14 Stretch 8 11 1.39181 0.00002
15 Stretch 9 10 1.43205 -0.00002
16 Stretch 10 16 1.08653 0.00000
17 Stretch 10 17 1.08601 -0.00000
18 Stretch 10 18 1.09059 0.00000
19 Stretch 11 19 1.08234 0.00001
20 Bend 1 2 3 124.99664 -0.00000
21 Bend 1 2 12 120.38664 0.00001
22 Bend 2 3 4 121.15747 0.00000
23 Bend 2 3 11 119.43329 -0.00000
24 Bend 3 2 12 114.61671 -0.00000
25 Bend 3 4 5 119.19502 -0.00000
26 Bend 3 4 13 119.47270 -0.00001
27 Bend 3 11 8 122.11857 0.00001
28 Bend 3 11 19 120.42453 0.00001
29 Bend 4 3 11 119.40873 -0.00000
30 Bend 4 5 6 121.45816 0.00001
31 Bend 4 5 14 120.18901 0.00001
32 Bend 5 4 13 121.33119 0.00001
33 Bend 5 6 7 120.86899 -0.00002
34 Bend 5 6 8 119.86997 -0.00001
35 Bend 6 5 14 118.34512 -0.00002
36 Bend 6 7 15 109.22483 0.00000
37 Bend 6 8 9 126.44744 0.00007
38 Bend 6 8 11 117.92242 -0.00001
39 Bend 7 6 8 119.24721 0.00003
40 Bend 8 9 10 121.45051 0.00007
41 Bend 8 11 19 117.45681 -0.00002
42 Bend 9 8 11 115.58299 -0.00006
43 Bend 9 10 16 104.94789 -0.00001
44 Bend 9 10 17 111.81843 -0.00000
45 Bend 9 10 18 110.95583 0.00002
46 Bend 16 10 17 109.95895 -0.00001
47 Bend 16 10 18 109.42839 0.00000
48 Bend 17 10 18 109.62562 0.00000
49 Torsion 1 2 3 4 0.21101 0.00001
50 Torsion 1 2 3 11 -179.52868 -0.00002
51 Torsion 2 3 4 5 179.38279 -0.00003
52 Torsion 2 3 4 13 -0.24202 -0.00003
53 Torsion 2 3 11 8 -179.95465 -0.00000
54 Torsion 2 3 11 19 0.15839 -0.00001
55 Torsion 3 4 5 6 0.03906 0.00002
56 Torsion 3 4 5 14 -178.93415 0.00001
57 Torsion 3 11 8 6 1.09358 0.00003
58 Torsion 3 11 8 9 178.75861 0.00008
59 Torsion 4 3 2 12 -179.75693 0.00001
60 Torsion 4 3 11 8 0.30106 -0.00003
61 Torsion 4 3 11 19 -179.58589 -0.00003
62 Torsion 4 5 6 7 -177.25194 -0.00002
63 Torsion 4 5 6 8 1.38511 -0.00002
64 Torsion 5 4 3 11 -0.87745 0.00000
65 Torsion 5 6 7 15 -2.33293 -0.00008
66 Torsion 5 6 8 9 -179.29225 -0.00006
67 Torsion 5 6 8 11 -1.91060 -0.00000
68 Torsion 6 5 4 13 179.65667 0.00002
69 Torsion 6 8 9 10 -29.03731 0.00081
70 Torsion 6 8 11 19 -179.01627 0.00003
71 Torsion 7 6 5 14 1.73963 -0.00001
72 Torsion 7 6 8 9 -0.63304 -0.00006
73 Torsion 7 6 8 11 176.74861 -0.00000
74 Torsion 8 6 5 14 -179.62331 -0.00001
75 Torsion 8 6 7 15 179.02164 -0.00007
76 Torsion 8 9 10 16 -167.59392 -0.00020
77 Torsion 8 9 10 17 73.23328 -0.00018
78 Torsion 8 9 10 18 -49.50060 -0.00019
79 Torsion 9 8 11 19 -1.35125 0.00009
80 Torsion 10 9 8 11 153.52765 0.00076
81 Torsion 11 3 2 12 0.50338 -0.00002
82 Torsion 11 3 4 13 179.49773 0.00000
83 Torsion 13 4 5 14 0.68345 0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.4D-05 step= 1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.27965E-07
Largest S eigenvalue : 8.41976E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.28D-07 1.60D-06 3.55D-06 6.01D-06 8.42D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1314.3
Time prior to 1st pass: 1314.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4912085011 -1.12D+03 2.00D-04 8.80D-04 1319.3
d= 0,ls=0.0,diis 2 -535.4913626295 -1.54D-04 1.23D-05 7.68D-06 1324.2
d= 0,ls=0.0,diis 3 -535.4913641129 -1.48D-06 3.64D-06 2.25D-06 1329.2
d= 0,ls=0.0,diis 4 -535.4913642190 -1.06D-07 1.82D-06 1.36D-06 1334.2
Total DFT energy = -535.491364219007
One electron energy = -1881.050377997526
Coulomb energy = 836.438461195970
Exchange-Corr. energy = -72.237924989661
Nuclear repulsion energy = 581.358477572210
Numeric. integr. density = 79.999989496693
Total iterative time = 19.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019329D+01
MO Center= -2.7D-01, 1.3D+00, 7.1D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.434017 3 C s 88 -0.359855 4 C s
60 0.347569 3 C s 89 -0.288229 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097627D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466975 7 O s 184 0.319882 7 O s
238 0.182626 9 O s 176 -0.158472 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071005D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469746 9 O s 242 0.325511 9 O s
180 -0.200908 7 O s 184 -0.163331 7 O s
213 0.158558 8 C s 234 -0.158630 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046816D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483231 1 O s 10 0.315318 1 O s
35 0.215110 2 C s 2 -0.164868 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780541D-01
MO Center= 8.3D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221743 3 C s 296 0.216799 11 C s
93 0.209561 4 C s 122 0.198405 5 C s
151 0.173768 6 C s 209 0.172766 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804816D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.260742 8 C s 93 -0.237008 4 C s
122 -0.201187 5 C s 267 -0.193021 10 C s
296 0.176195 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783652D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270361 3 C s 151 -0.249563 6 C s
122 -0.211653 5 C s 296 0.176943 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111979D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332261 10 C s 93 -0.170319 4 C s
151 0.156893 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671626D-01
MO Center= 6.8D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218333 11 C s 35 0.201548 2 C s
151 0.174364 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445619D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229603 4 C s 35 -0.188885 2 C s
122 -0.188085 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805175D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223818 2 C s 209 0.171504 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745745D-01
MO Center= 6.8D-01, -4.8D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194442 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342905D-01
MO Center= -9.3D-02, 8.5D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121742 9 O py 38 0.120268 2 C pz
321 0.111050 12 H s
Vector 24 Occ=2.000000D+00 E=-5.088098D-01
MO Center= -1.4D-02, -5.1D-01, 5.9D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163116 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911815D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191850 3 C s 130 -0.154892 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815369D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181298 9 O px 268 0.180921 10 C px
243 0.156763 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594440D-01
MO Center= -3.8D-02, 6.9D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139115 6 C s 299 0.137494 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501690D-01
MO Center= -1.1D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127121 7 O py 298 0.119772 11 C py
8 0.118086 1 O py 391 -0.116025 19 H s
10 0.114549 1 O s
Vector 29 Occ=2.000000D+00 E=-4.449092D-01
MO Center= 4.1D-02, -7.3D-01, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.141717 10 C py
Vector 30 Occ=2.000000D+00 E=-4.343081D-01
MO Center= 4.8D-01, -3.6D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192717 7 O px 185 0.168536 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216260D-01
MO Center= -7.9D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190758 1 O py 72 -0.180229 3 C s
182 -0.164320 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065752D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219130 1 O px 36 0.188216 2 C px
11 0.181980 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957390D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194104 7 O py 186 0.159924 7 O py
96 -0.150974 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857217D-01
MO Center= 4.8D-03, 2.3D-01, 1.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183557 4 C py 66 -0.154770 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703203D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.147060 7 O px 185 0.136610 7 O px
239 -0.132727 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437408D-01
MO Center= 1.2D-01, -6.4D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189849 9 O pz 245 0.175952 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.266867D-01
MO Center= 2.1D-01, -1.1D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252610 9 O px 243 0.238657 9 O px
235 0.173976 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660822D-01
MO Center= 7.3D-02, 4.8D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189030 5 C px 297 -0.178789 11 C px
127 0.167362 5 C px 301 -0.156357 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620199D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325096 1 O pz 13 0.302824 1 O pz
5 0.225098 1 O pz 43 0.204342 2 C s
7 -0.180137 1 O px 11 -0.167887 1 O px
322 -0.164655 12 H s
Vector 40 Occ=2.000000D+00 E=-2.357968D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207407 9 O px 243 0.203676 9 O px
210 -0.162003 8 C px 214 -0.157386 8 C px
Vector 41 Occ=0.000000D+00 E=-6.737460D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274426 2 C px 156 0.208727 6 C px
11 -0.201617 1 O px 36 0.202414 2 C px
102 -0.188288 4 C px 7 -0.186223 1 O px
73 0.185503 3 C px 42 0.167012 2 C pz
152 0.156473 6 C px 158 0.153024 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.004011D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.526746 8 C py 305 -0.477212 11 C px
275 0.465459 10 C s 131 -0.426752 5 C px
220 0.423855 8 C pz 102 0.341675 4 C px
218 0.342229 8 C px 307 -0.314860 11 C pz
133 -0.306598 5 C pz 127 -0.280305 5 C px
Vector 43 Occ=0.000000D+00 E=-2.470937D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718937 14 H s 275 -1.552542 10 C s
43 -1.104621 2 C s 353 1.088919 15 H s
133 1.075262 5 C pz 75 0.914810 3 C pz
131 -0.781980 5 C px 219 -0.695453 8 C py
383 0.573077 18 H s 132 -0.565602 5 C py
Vector 44 Occ=0.000000D+00 E=-3.144604D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.222167 10 C s 43 1.852905 2 C s
393 -1.615463 19 H s 383 -1.485874 18 H s
363 -1.387812 16 H s 130 -1.378638 5 C s
343 1.126645 14 H s 75 -1.077929 3 C pz
306 -1.052654 11 C py 307 1.047110 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.514678D-03
MO Center= -3.5D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.497939 3 C s 343 -2.389822 14 H s
43 2.348914 2 C s 133 -2.059426 5 C pz
393 -2.001168 19 H s 323 -1.959313 12 H s
75 -1.686975 3 C pz 130 -1.415135 5 C s
306 -1.379950 11 C py 131 1.352751 5 C px
Vector 46 Occ=0.000000D+00 E= 1.496076D-02
MO Center= -1.1D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.267892 5 C s 275 2.241517 10 C s
333 -2.213674 13 H s 393 2.084108 19 H s
43 -1.900144 2 C s 343 -1.679747 14 H s
72 -1.631343 3 C s 306 1.553227 11 C py
103 1.477175 4 C py 383 -1.238820 18 H s
Vector 47 Occ=0.000000D+00 E= 2.311507D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.502488 3 C s 130 -2.410879 5 C s
383 -2.388454 18 H s 363 2.159858 16 H s
275 -1.718290 10 C s 373 1.555126 17 H s
219 -1.218850 8 C py 75 -1.155204 3 C pz
102 0.955497 4 C px 104 -0.904987 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730171D-02
MO Center= -3.0D-01, -1.5D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.500310 3 C s 130 -5.258540 5 C s
323 2.881985 12 H s 43 -2.486398 2 C s
104 -2.446458 4 C pz 101 -2.185108 4 C s
162 1.819647 6 C pz 393 -1.804481 19 H s
74 1.418594 3 C py 159 1.412923 6 C s
Vector 49 Occ=0.000000D+00 E= 2.925127D-02
MO Center= 1.7D-01, -9.0D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.148677 5 C s 43 2.966868 2 C s
363 2.981109 16 H s 333 -2.724162 13 H s
103 2.703012 4 C py 275 2.594166 10 C s
159 -2.319646 6 C s 277 1.922395 10 C py
393 1.812281 19 H s 373 -1.785226 17 H s
Vector 50 Occ=0.000000D+00 E= 3.755814D-02
MO Center= -6.0D-02, -6.6D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.166912 2 C s 383 2.371153 18 H s
159 -2.358764 6 C s 75 -2.011652 3 C pz
373 -1.985501 17 H s 333 -1.737293 13 H s
72 -1.544019 3 C s 101 1.461018 4 C s
132 -1.228218 5 C py 103 1.211397 4 C py
Vector 51 Occ=0.000000D+00 E= 4.841074D-02
MO Center= -8.0D-02, -2.1D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.087196 3 C s 343 -3.601218 14 H s
393 -3.439031 19 H s 130 -3.259962 5 C s
363 3.181360 16 H s 373 -2.765131 17 H s
333 2.730321 13 H s 133 -2.454062 5 C pz
307 2.107550 11 C pz 103 -2.037785 4 C py
Vector 52 Occ=0.000000D+00 E= 5.668141D-02
MO Center= 1.0D-01, 5.0D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.104817 14 H s 333 -4.249357 13 H s
132 -3.724656 5 C py 219 -3.009028 8 C py
101 2.743023 4 C s 103 2.729023 4 C py
393 -2.738985 19 H s 323 2.670796 12 H s
74 -2.211248 3 C py 353 -2.174863 15 H s
Vector 53 Occ=0.000000D+00 E= 6.019821D-02
MO Center= -1.4D-02, 3.7D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.837446 3 C s 130 -4.529758 5 C s
343 3.174410 14 H s 393 -2.953281 19 H s
104 -2.374870 4 C pz 333 -2.381459 13 H s
323 2.214942 12 H s 73 2.173225 3 C px
373 2.029331 17 H s 103 2.004364 4 C py
Vector 54 Occ=0.000000D+00 E= 6.684456D-02
MO Center= 5.4D-01, -7.5D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.313063 3 C s 43 -8.134598 2 C s
130 -6.205468 5 C s 101 -5.815972 4 C s
159 5.711610 6 C s 74 3.634194 3 C py
161 2.394849 6 C py 275 2.237472 10 C s
73 -1.949506 3 C px 46 1.836099 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.104935D-02
MO Center= -8.2D-01, 4.7D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.585288 3 C s 130 -8.471030 5 C s
101 -3.520588 4 C s 43 -3.269966 2 C s
104 -2.856442 4 C pz 75 -2.721420 3 C pz
159 2.412969 6 C s 307 2.364505 11 C pz
393 -2.327225 19 H s 74 2.223598 3 C py
Vector 56 Occ=0.000000D+00 E= 8.433422D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.194264 2 C s 75 -11.009123 3 C pz
159 -9.516525 6 C s 133 -8.564890 5 C pz
73 6.957234 3 C px 101 6.194879 4 C s
343 -5.647527 14 H s 131 5.518245 5 C px
130 -5.001139 5 C s 161 -4.422903 6 C py
Vector 57 Occ=0.000000D+00 E= 8.665087D-02
MO Center= -6.2D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.834500 2 C s 159 -8.907847 6 C s
101 6.516636 4 C s 75 -5.549348 3 C pz
72 -4.762600 3 C s 74 -3.988939 3 C py
333 -3.939672 13 H s 132 -3.882968 5 C py
133 -3.478977 5 C pz 103 3.020070 4 C py
Vector 58 Occ=0.000000D+00 E= 9.595046D-02
MO Center= -2.7D-01, -9.1D-01, 2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.728447 2 C s 219 6.483173 8 C py
306 -4.208867 11 C py 275 3.900657 10 C s
75 -3.711233 3 C pz 373 3.600737 17 H s
133 -3.407466 5 C pz 383 -3.254932 18 H s
393 -3.168795 19 H s 130 -2.958344 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011021D-01
MO Center= 3.7D-01, -3.7D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.713457 2 C s 219 5.314011 8 C py
159 -3.350984 6 C s 306 -3.107341 11 C py
275 3.064635 10 C s 131 2.936565 5 C px
343 -2.896080 14 H s 160 -2.828907 6 C px
133 -2.642488 5 C pz 75 -2.415543 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054930D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.069942 2 C s 75 -9.462182 3 C pz
159 -9.111591 6 C s 133 -7.427502 5 C pz
275 -7.395533 10 C s 393 -6.529244 19 H s
130 -6.212836 5 C s 73 5.726512 3 C px
162 5.158580 6 C pz 101 5.080069 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122847D-01
MO Center= 5.9D-01, 1.0D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.065707 2 C s 72 -13.530802 3 C s
159 -12.551156 6 C s 132 -6.248843 5 C py
343 5.772718 14 H s 101 5.497927 4 C s
46 -4.664184 2 C pz 75 -4.658245 3 C pz
74 -4.253150 3 C py 161 -4.050317 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142470D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.893409 3 C s 275 8.875076 10 C s
307 6.247949 11 C pz 393 -6.186245 19 H s
130 -5.348137 5 C s 306 -4.753273 11 C py
305 -4.400959 11 C px 323 -3.784533 12 H s
75 -3.331467 3 C pz 74 3.028715 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188749D-01
MO Center= 4.0D-01, 6.0D-01, -8.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.995945 3 C s 130 -10.253182 5 C s
159 7.482378 6 C s 275 6.901745 10 C s
43 -6.289437 2 C s 101 -5.777141 4 C s
74 5.606764 3 C py 104 -3.829103 4 C pz
103 3.506151 4 C py 343 -3.361931 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259775D-01
MO Center= -8.0D-03, -1.7D+00, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.338481 3 C s 43 -14.778839 2 C s
130 -14.649438 5 C s 275 -12.220449 10 C s
159 12.092738 6 C s 219 -8.667939 8 C py
101 -7.355641 4 C s 162 5.908342 6 C pz
74 5.626505 3 C py 307 4.926977 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280404D-01
MO Center= -2.9D-01, -8.9D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.806511 2 C s 159 -9.337598 6 C s
72 -6.287404 3 C s 275 -5.579491 10 C s
101 5.118268 4 C s 75 -4.780760 3 C pz
219 4.319812 8 C py 73 4.236723 3 C px
306 -4.216887 11 C py 161 -3.762529 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314751D-01
MO Center= -2.2D-01, 3.4D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.811972 3 C s 130 -6.472068 5 C s
43 4.493397 2 C s 323 -3.938997 12 H s
104 -3.787982 4 C pz 363 3.406533 16 H s
74 3.266452 3 C py 219 3.270262 8 C py
277 2.833224 10 C py 131 2.676604 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395763D-01
MO Center= -4.5D-02, -9.0D-01, 4.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.329321 16 H s 277 4.020919 10 C py
373 -3.437773 17 H s 275 2.890556 10 C s
305 -2.414490 11 C px 306 2.345622 11 C py
43 -2.172016 2 C s 74 -2.129292 3 C py
162 2.084938 6 C pz 383 -2.017050 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405873D-01
MO Center= -5.4D-01, -4.9D-01, 5.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.595574 3 C s 43 -13.204436 2 C s
159 11.723747 6 C s 101 -7.374704 4 C s
74 6.652581 3 C py 130 -6.253071 5 C s
75 5.607536 3 C pz 46 5.278142 2 C pz
161 4.261410 6 C py 220 4.263302 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.455389D-01
MO Center= -5.1D-01, 3.1D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.187211 2 C s 159 -10.516362 6 C s
132 -8.368888 5 C py 73 7.820020 3 C px
104 -7.637564 4 C pz 75 -7.379965 3 C pz
130 -7.293346 5 C s 46 -6.856617 2 C pz
101 6.122849 4 C s 323 6.142731 12 H s
Vector 70 Occ=0.000000D+00 E= 1.492375D-01
MO Center= -2.9D-01, 2.6D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.737972 3 C s 130 -6.432401 5 C s
104 -5.383592 4 C pz 103 -4.968332 4 C py
323 4.941083 12 H s 275 -4.870996 10 C s
101 -4.790467 4 C s 159 4.725347 6 C s
43 -4.021675 2 C s 102 4.011364 4 C px
Vector 71 Occ=0.000000D+00 E= 1.505552D-01
MO Center= 5.0D-01, 1.3D+00, -7.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.080926 2 C s 159 -9.324671 6 C s
103 8.783717 4 C py 333 -8.558491 13 H s
132 -8.496832 5 C py 75 -7.804649 3 C pz
101 7.415252 4 C s 130 -6.729530 5 C s
102 5.961343 4 C px 343 5.685618 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602334D-01
MO Center= 4.9D-02, 5.5D-01, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.468291 14 H s 132 -7.127184 5 C py
162 -5.872773 6 C pz 133 5.811364 5 C pz
72 -5.536025 3 C s 220 4.660442 8 C pz
103 4.502085 4 C py 333 -3.777013 13 H s
353 -3.070704 15 H s 43 2.910197 2 C s
Vector 73 Occ=0.000000D+00 E= 1.639774D-01
MO Center= 4.7D-01, -1.6D-01, 8.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.645751 2 C s 72 -16.526658 3 C s
159 -13.872632 6 C s 75 -10.506762 3 C pz
101 10.333623 4 C s 130 7.387652 5 C s
74 -5.236511 3 C py 133 -4.715843 5 C pz
219 -4.207588 8 C py 44 3.976912 2 C px
Vector 74 Occ=0.000000D+00 E= 1.641877D-01
MO Center= -4.7D-01, -1.1D+00, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.113709 3 C s 130 -24.167578 5 C s
104 -11.073074 4 C pz 101 -10.196857 4 C s
74 9.395681 3 C py 393 -9.298663 19 H s
43 -8.358087 2 C s 159 7.965474 6 C s
102 7.157348 4 C px 323 5.782230 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708218D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.413518 3 C s 130 -5.413592 5 C s
103 5.188359 4 C py 43 -4.471658 2 C s
333 -4.326603 13 H s 306 3.771825 11 C py
343 3.470626 14 H s 307 3.448584 11 C pz
132 -3.220789 5 C py 45 2.928195 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810452D-01
MO Center= -4.5D-01, 5.3D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.870604 2 C s 130 -10.334605 5 C s
72 7.341226 3 C s 75 -7.155292 3 C pz
133 -6.408391 5 C pz 102 6.277332 4 C px
333 5.696107 13 H s 104 -5.641976 4 C pz
159 -5.550429 6 C s 103 -4.760272 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824141D-01
MO Center= 5.3D-01, -1.0D+00, -9.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.225550 5 C s 43 -17.855728 2 C s
104 14.698959 4 C pz 72 -13.594660 3 C s
75 11.773074 3 C pz 159 9.632594 6 C s
132 8.355058 5 C py 73 -7.684245 3 C px
102 -7.348028 4 C px 131 -6.424922 5 C px
Vector 78 Occ=0.000000D+00 E= 1.927447D-01
MO Center= 1.7D-01, 1.6D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.858627 2 C s 72 -17.238789 3 C s
159 -15.121499 6 C s 101 9.076347 4 C s
46 -6.066266 2 C pz 73 5.473110 3 C px
131 5.059299 5 C px 74 -4.565005 3 C py
104 -4.542410 4 C pz 130 4.338042 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977965D-01
MO Center= -8.1D-02, -1.4D-02, 9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.380524 2 C s 75 -10.606339 3 C pz
159 -10.473543 6 C s 130 -10.245363 5 C s
73 10.123525 3 C px 161 -7.926361 6 C py
131 7.422139 5 C px 306 -6.532797 11 C py
133 -6.434062 5 C pz 104 -5.651356 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023573D-01
MO Center= 2.5D-01, 9.7D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.397302 3 C s 130 -37.320733 5 C s
104 -16.846239 4 C pz 101 -13.969218 4 C s
74 11.148014 3 C py 159 9.948606 6 C s
102 9.779888 4 C px 43 -8.288379 2 C s
161 6.683328 6 C py 132 -5.572784 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072380D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.560030 3 C s 130 -31.593452 5 C s
133 -14.381785 5 C pz 219 13.618853 8 C py
74 12.720904 3 C py 75 -12.586271 3 C pz
162 10.535134 6 C pz 104 -10.417948 4 C pz
101 -9.988337 4 C s 275 9.365763 10 C s
Vector 82 Occ=0.000000D+00 E= 2.240822D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.279404 2 C s 159 -16.341960 6 C s
72 -11.604900 3 C s 132 -10.076259 5 C py
219 -8.656212 8 C py 104 -8.543852 4 C pz
46 -7.579329 2 C pz 162 6.145575 6 C pz
101 6.033082 4 C s 102 5.824199 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350826D-01
MO Center= 4.1D-01, -4.1D-01, 5.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.889097 3 C s 219 -12.375985 8 C py
275 -11.439293 10 C s 130 -9.419459 5 C s
73 6.821108 3 C px 220 -5.675345 8 C pz
104 -5.180785 4 C pz 75 -4.789818 3 C pz
213 4.464356 8 C s 217 4.293263 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411504D-01
MO Center= 4.4D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.109177 5 C s 72 47.283484 3 C s
104 -26.305108 4 C pz 75 -24.131029 3 C pz
43 19.096602 2 C s 102 18.494559 4 C px
133 -15.784365 5 C pz 132 -14.169860 5 C py
73 12.689281 3 C px 103 11.428876 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460803D-01
MO Center= 6.2D-02, -1.1D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.637153 3 C s 130 -14.900790 5 C s
101 -14.433080 4 C s 159 13.079151 6 C s
43 -12.027994 2 C s 275 11.402974 10 C s
74 9.887945 3 C py 219 8.536227 8 C py
104 -7.508837 4 C pz 75 7.265621 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.519440D-01
MO Center= 4.7D-01, -5.4D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.216694 5 C s 72 -21.998380 3 C s
104 12.306797 4 C pz 75 11.763957 3 C pz
132 10.969646 5 C py 73 -10.888499 3 C px
219 10.344323 8 C py 43 -9.883789 2 C s
306 -7.003590 11 C py 133 6.912735 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.575956D-01
MO Center= 2.3D-01, 2.4D-01, 4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.050541 3 C s 130 -18.166745 5 C s
104 -11.602346 4 C pz 219 10.784796 8 C py
306 -8.516287 11 C py 101 -7.415055 4 C s
74 7.290183 3 C py 393 -5.845548 19 H s
102 4.710180 4 C px 73 4.640612 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617942D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.781406 2 C s 72 -44.344486 3 C s
159 -40.051032 6 C s 101 25.508099 4 C s
75 -19.880739 3 C pz 74 -16.236573 3 C py
161 -14.835185 6 C py 73 12.119780 3 C px
130 11.305307 5 C s 162 -10.808130 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670869D-01
MO Center= -3.5D-01, 1.6D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.410995 2 C s 159 -39.866658 6 C s
72 -26.889245 3 C s 75 -25.741225 3 C pz
101 23.022840 4 C s 132 -18.592032 5 C py
73 15.172371 3 C px 275 10.388208 10 C s
104 -9.897100 4 C pz 74 -9.712561 3 C py
Vector 90 Occ=0.000000D+00 E= 2.727149D-01
MO Center= -2.9D-01, 5.5D-01, 7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.390454 3 C s 130 -15.574810 5 C s
43 -8.304355 2 C s 133 -7.610230 5 C pz
275 7.405194 10 C s 307 7.211907 11 C pz
162 6.859347 6 C pz 101 -6.708578 4 C s
159 5.881234 6 C s 75 -5.700705 3 C pz
Vector 91 Occ=0.000000D+00 E= 2.770868D-01
MO Center= 7.6D-01, 7.0D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.604054 2 C s 159 -29.569405 6 C s
75 -23.025930 3 C pz 133 -16.345557 5 C pz
73 14.085294 3 C px 101 13.578562 4 C s
130 -13.550984 5 C s 104 -11.730712 4 C pz
131 10.177543 5 C px 161 -8.801841 6 C py
Vector 92 Occ=0.000000D+00 E= 2.873494D-01
MO Center= -2.8D-02, -2.7D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.545203 3 C s 130 -24.693736 5 C s
275 -17.662141 10 C s 104 -13.878621 4 C pz
219 -10.090921 8 C py 102 8.747268 4 C px
132 -7.954830 5 C py 75 -6.990215 3 C pz
133 -6.370870 5 C pz 307 6.213998 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901778D-01
MO Center= -1.6D-01, 3.2D-01, 7.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.690809 2 C s 130 -19.685589 5 C s
75 -15.092876 3 C pz 72 14.125183 3 C s
275 -13.547105 10 C s 132 -12.315814 5 C py
104 -12.025787 4 C pz 159 -10.311959 6 C s
73 9.277908 3 C px 102 7.601549 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935182D-01
MO Center= -8.2D-03, 7.5D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.346528 3 C pz 307 10.350928 11 C pz
72 10.225855 3 C s 219 -10.185322 8 C py
220 -10.145275 8 C pz 130 -8.641574 5 C s
133 -7.570565 5 C pz 73 5.974205 3 C px
162 5.915125 6 C pz 104 -5.631960 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.044738D-01
MO Center= -3.9D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.434756 5 C s 43 -28.483785 2 C s
72 -26.543381 3 C s 104 25.711393 4 C pz
75 22.745714 3 C pz 132 21.442906 5 C py
159 16.764894 6 C s 102 -16.376163 4 C px
73 -13.637714 3 C px 46 9.598648 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136008D-01
MO Center= -3.0D-01, -1.3D+00, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.628831 3 C s 130 -12.416261 5 C s
43 -11.870362 2 C s 159 10.009692 6 C s
101 -8.493308 4 C s 74 7.358844 3 C py
275 5.602954 10 C s 161 4.958523 6 C py
160 -3.815513 6 C px 104 -3.657669 4 C pz
Vector 97 Occ=0.000000D+00 E= 3.232590D-01
MO Center= -5.6D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.677323 3 C s 130 -32.033985 5 C s
43 -22.159387 2 C s 159 20.287155 6 C s
101 -17.509518 4 C s 104 -14.554053 4 C pz
74 13.264920 3 C py 161 9.948476 6 C py
102 9.280322 4 C px 219 -6.590149 8 C py
Vector 98 Occ=0.000000D+00 E= 3.289413D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.245796 3 C s 130 -32.612346 5 C s
43 17.116849 2 C s 104 -15.916675 4 C pz
133 -13.414839 5 C pz 75 -13.295793 3 C pz
74 12.801860 3 C py 102 9.987540 4 C px
73 8.232923 3 C px 188 8.001870 7 O s
Vector 99 Occ=0.000000D+00 E= 3.389306D-01
MO Center= 4.0D-01, 3.4D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.552424 5 C s 72 7.789455 3 C s
246 6.037748 9 O s 161 5.688375 6 C py
132 -5.595210 5 C py 343 5.350719 14 H s
104 -5.309994 4 C pz 101 -5.255343 4 C s
126 -5.121821 5 C s 219 -5.050746 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486061D-01
MO Center= 4.4D-01, -3.9D-01, -9.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.198289 2 C s 159 -16.891534 6 C s
72 -16.349364 3 C s 74 -13.452793 3 C py
219 -11.762055 8 C py 132 -10.633669 5 C py
101 10.420971 4 C s 306 9.709398 11 C py
75 -6.309766 3 C pz 103 5.738139 4 C py
Vector 101 Occ=0.000000D+00 E= 3.577697D-01
MO Center= 5.8D-01, -2.0D-01, -6.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.104400 3 C s 43 20.909977 2 C s
159 -17.986626 6 C s 103 -11.630016 4 C py
75 -11.450923 3 C pz 101 10.820138 4 C s
161 -10.183820 6 C py 246 -8.484559 9 O s
130 8.277957 5 C s 393 -7.390809 19 H s
Vector 102 Occ=0.000000D+00 E= 3.596506D-01
MO Center= -4.4D-01, 6.3D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.921180 3 C s 130 -22.872689 5 C s
159 21.546474 6 C s 43 -18.879379 2 C s
74 18.351119 3 C py 101 -15.966589 4 C s
306 -10.496780 11 C py 104 -8.297418 4 C pz
275 7.721878 10 C s 393 -6.582581 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634172D-01
MO Center= 1.1D-01, 2.8D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.795638 2 C s 130 -11.827016 5 C s
104 -9.308572 4 C pz 132 -7.864799 5 C py
159 -7.827404 6 C s 75 -7.524656 3 C pz
102 6.089236 4 C px 72 5.271448 3 C s
103 5.200189 4 C py 188 -4.525597 7 O s
Vector 104 Occ=0.000000D+00 E= 3.663153D-01
MO Center= -3.2D-02, 1.5D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.321728 2 C s 159 -20.670158 6 C s
75 -12.704065 3 C pz 162 -10.016947 6 C pz
104 -9.776585 4 C pz 72 -9.015614 3 C s
130 -8.525581 5 C s 101 8.352194 4 C s
73 7.946748 3 C px 161 -7.861132 6 C py
Vector 105 Occ=0.000000D+00 E= 3.813292D-01
MO Center= 8.3D-02, 1.3D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.979379 3 C s 130 -21.995361 5 C s
43 10.063627 2 C s 104 -8.947497 4 C pz
74 8.053192 3 C py 132 -8.059443 5 C py
75 -7.345085 3 C pz 188 7.200770 7 O s
14 -5.977969 1 O s 102 5.975279 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864242D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.990807 3 C s 130 -10.749949 5 C s
104 -5.738974 4 C pz 68 4.904439 3 C s
103 4.201294 4 C py 75 -3.891900 3 C pz
102 3.631547 4 C px 300 -3.435508 11 C s
275 -3.171209 10 C s 132 -2.977071 5 C py
Vector 107 Occ=0.000000D+00 E= 3.929760D-01
MO Center= 3.3D-01, -4.1D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.296868 3 C s 159 23.109897 6 C s
43 -22.908602 2 C s 101 -16.094499 4 C s
130 -14.115450 5 C s 74 13.424531 3 C py
219 9.568428 8 C py 275 9.455446 10 C s
75 8.538283 3 C pz 306 -6.975121 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292192D-01
MO Center= -2.2D-01, -5.5D-01, -1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.917526 5 C s 72 -12.096574 3 C s
75 11.899250 3 C pz 43 -10.646484 2 C s
104 8.214750 4 C pz 159 8.118733 6 C s
73 -7.260115 3 C px 133 6.622559 5 C pz
300 6.258914 11 C s 102 -5.379516 4 C px
Vector 109 Occ=0.000000D+00 E= 4.384308D-01
MO Center= -3.0D-02, -8.2D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.172691 2 C s 159 -7.297952 6 C s
72 -6.405515 3 C s 306 -4.831827 11 C py
39 -4.582121 2 C s 300 4.520455 11 C s
75 -4.272060 3 C pz 219 3.876250 8 C py
188 3.552880 7 O s 352 -3.291081 15 H s
Vector 110 Occ=0.000000D+00 E= 4.479985D-01
MO Center= 3.2D-01, -1.7D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.272803 2 C s 159 -28.273991 6 C s
75 -21.013981 3 C pz 101 15.245232 4 C s
72 -13.682570 3 C s 73 12.431621 3 C px
74 -10.185773 3 C py 188 8.991093 7 O s
132 -8.720422 5 C py 133 -8.404289 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606889D-01
MO Center= 4.0D-02, 1.2D+00, 3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.214762 5 C s 72 -12.271954 3 C s
75 7.462220 3 C pz 104 5.836826 4 C pz
132 4.659682 5 C py 213 4.562948 8 C s
73 -4.492161 3 C px 14 -4.467338 1 O s
219 -4.324211 8 C py 275 -4.261824 10 C s
Vector 112 Occ=0.000000D+00 E= 4.664858D-01
MO Center= 7.8D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.221659 2 C s 300 6.808280 11 C s
159 -5.926560 6 C s 155 -5.308639 6 C s
188 5.299954 7 O s 97 -4.518796 4 C s
162 4.490873 6 C pz 213 -4.096033 8 C s
130 -3.442648 5 C s 75 -3.157627 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803162D-01
MO Center= -5.0D-01, 9.3D-01, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.475603 3 C s 43 -15.916991 2 C s
159 13.058597 6 C s 130 -10.193862 5 C s
39 -7.436682 2 C s 101 -7.153226 4 C s
14 5.336450 1 O s 126 5.145148 5 C s
188 -4.935737 7 O s 74 4.906154 3 C py
Vector 114 Occ=0.000000D+00 E= 4.843614D-01
MO Center= 1.2D-01, 6.3D-01, -1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.919563 2 C s 219 -4.547462 8 C py
300 4.289741 11 C s 126 4.218133 5 C s
97 -3.967443 4 C s 75 -3.798711 3 C pz
271 -3.327777 10 C s 275 -3.142499 10 C s
159 -3.115192 6 C s 220 -2.961676 8 C pz
Vector 115 Occ=0.000000D+00 E= 5.044748D-01
MO Center= -2.2D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.632779 4 C s 75 12.451511 3 C pz
130 12.053168 5 C s 43 -9.723380 2 C s
126 -8.285487 5 C s 159 8.167197 6 C s
73 -7.874691 3 C px 132 7.310944 5 C py
300 6.920194 11 C s 72 -6.000329 3 C s
center of mass
--------------
x = 0.06107614 y = 0.06943769 z = 0.08800119
moments of inertia (a.u.)
------------------
2952.126377761792 381.851056239861 676.675988780620
381.851056239861 1630.482968121497 -893.859342460177
676.675988780620 -893.859342460177 2142.517212069882
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.632679 -2.628725 -2.628725 5.890129
1 0 1 0 -0.869818 -0.687348 -0.687348 0.504878
1 0 0 1 -1.521561 -1.902389 -1.902389 2.283217
2 2 0 0 -47.717108 -135.890773 -135.890773 224.064437
2 1 1 0 5.457162 98.320401 98.320401 -191.183640
2 1 0 1 -1.866770 181.164641 181.164641 -364.196051
2 0 2 0 -51.885744 -500.415663 -500.415663 948.945582
2 0 1 1 -6.302083 -239.558921 -239.558921 472.815759
2 0 0 2 -46.153514 -355.735819 -355.735819 665.318123
Line search:
step= 1.00 grad=-1.2D-05 hess= 5.0D-06 energy= -535.491364 mode=downhill
new step= 1.18 predicted energy= -535.491364
--------
Step 22
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33528367 2.73780048 2.51079335
2 C 6.0000 -1.22283793 1.55754720 2.26095959
3 C 6.0000 -0.52166286 1.00513311 1.08921284
4 C 6.0000 0.08761162 1.84188943 0.15036508
5 C 6.0000 0.74117367 1.28063238 -0.92754421
6 C 6.0000 0.80763520 -0.10572548 -1.09983893
7 O 8.0000 1.50154761 -0.65027792 -2.14520538
8 C 6.0000 0.17603087 -0.95728160 -0.17636366
9 O 8.0000 0.16969175 -2.32025687 -0.20413306
10 C 6.0000 0.25494386 -3.04321351 -1.43746090
11 C 6.0000 -0.47140854 -0.37534513 0.90954517
12 H 1.0000 -1.66381609 0.79733041 2.93592844
13 H 1.0000 0.04340999 2.91263369 0.28468973
14 H 1.0000 1.23160269 1.91433767 -1.65781540
15 H 1.0000 1.86980187 0.05713399 -2.68348547
16 H 1.0000 0.02409986 -4.07204713 -1.17544587
17 H 1.0000 1.24812037 -2.98520189 -1.87254870
18 H 1.0000 -0.48112066 -2.67754369 -2.15460244
19 H 1.0000 -0.94503611 -1.03810553 1.62219070
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3541230579
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.9027911327 0.5073565762 2.2748523960
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28016E-07
Largest S eigenvalue : 8.42335E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.28D-07 1.60D-06 3.54D-06 6.02D-06 8.42D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1334.5
Time prior to 1st pass: 1334.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913593664 -1.12D+03 3.63D-05 2.89D-05 1339.4
d= 0,ls=0.0,diis 2 -535.4913643942 -5.03D-06 3.40D-06 6.24D-07 1344.4
d= 0,ls=0.0,diis 3 -535.4913642522 1.42D-07 2.05D-06 2.42D-06 1349.3
Total DFT energy = -535.491364252221
One electron energy = -1881.042389247817
Coulomb energy = 836.435283983780
Exchange-Corr. energy = -72.238382046118
Nuclear repulsion energy = 581.354123057934
Numeric. integr. density = 79.999989746702
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019331D+01
MO Center= -2.7D-01, 1.3D+00, 7.0D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.431365 3 C s 88 -0.363045 4 C s
60 0.345446 3 C s 89 -0.290784 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097637D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467093 7 O s 184 0.319963 7 O s
238 0.182364 9 O s 176 -0.158511 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070990D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469853 9 O s 242 0.325568 9 O s
180 -0.200637 7 O s 184 -0.163152 7 O s
213 0.158536 8 C s 234 -0.158665 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046799D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483215 1 O s 10 0.315305 1 O s
35 0.215128 2 C s 2 -0.164863 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780697D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221759 3 C s 296 0.216807 11 C s
93 0.209578 4 C s 122 0.198402 5 C s
151 0.173764 6 C s 209 0.172735 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804835D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.260763 8 C s 93 -0.237031 4 C s
122 -0.201184 5 C s 267 -0.192943 10 C s
296 0.176239 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783812D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270363 3 C s 151 -0.249576 6 C s
122 -0.211665 5 C s 296 0.176923 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111862D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332216 10 C s 93 -0.170303 4 C s
151 0.156917 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671736D-01
MO Center= 6.8D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218334 11 C s 35 0.201533 2 C s
151 0.174375 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445756D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229586 4 C s 35 -0.188898 2 C s
122 -0.188084 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805180D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223841 2 C s 209 0.171538 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745858D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194244 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342964D-01
MO Center= -9.2D-02, 8.5D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121717 9 O py 38 0.120206 2 C pz
321 0.111027 12 H s 96 -0.109547 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088128D-01
MO Center= -1.4D-02, -5.1D-01, 5.6D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163163 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911864D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192013 3 C s 130 -0.154958 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815102D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181278 9 O px 268 0.180802 10 C px
243 0.156754 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594532D-01
MO Center= -3.8D-02, 6.9D-01, 2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139125 6 C s 299 0.137525 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501937D-01
MO Center= -1.1D-01, 3.8D-01, 3.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127161 7 O py 298 0.119889 11 C py
8 0.117522 1 O py 391 -0.116065 19 H s
Vector 29 Occ=2.000000D+00 E=-4.448905D-01
MO Center= 4.2D-02, -7.3D-01, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.141805 10 C py
Vector 30 Occ=2.000000D+00 E=-4.343468D-01
MO Center= 4.7D-01, -3.5D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192386 7 O px 185 0.168261 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216148D-01
MO Center= -7.8D-02, 1.2D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190589 1 O py 72 -0.179933 3 C s
182 -0.164282 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065746D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.218987 1 O px 36 0.188045 2 C px
11 0.181860 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957422D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194074 7 O py 186 0.159913 7 O py
96 -0.150954 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857511D-01
MO Center= 4.5D-03, 2.3D-01, 1.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183500 4 C py 66 -0.154700 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702660D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.147067 7 O px 185 0.136609 7 O px
239 -0.132789 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437706D-01
MO Center= 1.2D-01, -6.4D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189832 9 O pz 245 0.175899 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.266384D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252583 9 O px 243 0.238653 9 O px
235 0.173961 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660967D-01
MO Center= 7.4D-02, 4.8D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189040 5 C px 297 -0.178728 11 C px
127 0.167394 5 C px 301 -0.156327 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620072D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.324986 1 O pz 13 0.302728 1 O pz
5 0.225021 1 O pz 43 0.204400 2 C s
7 -0.180382 1 O px 11 -0.168116 1 O px
322 -0.164671 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358225D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207396 9 O px 243 0.203664 9 O px
210 -0.162009 8 C px 214 -0.157297 8 C px
Vector 41 Occ=0.000000D+00 E=-6.738094D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274303 2 C px 156 0.208962 6 C px
11 -0.201538 1 O px 36 0.202312 2 C px
102 -0.187762 4 C px 7 -0.186148 1 O px
73 0.186181 3 C px 42 0.167143 2 C pz
152 0.156533 6 C px 158 0.152728 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.005479D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.528273 8 C py 305 -0.477357 11 C px
275 0.467523 10 C s 131 -0.423495 5 C px
220 0.422473 8 C pz 102 0.343372 4 C px
218 0.343043 8 C px 307 -0.314366 11 C pz
133 -0.311152 5 C pz 127 -0.280214 5 C px
Vector 43 Occ=0.000000D+00 E=-2.470460D-02
MO Center= 1.9D+00, 4.3D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.719521 14 H s 275 -1.546603 10 C s
43 -1.102206 2 C s 353 1.088865 15 H s
133 1.074907 5 C pz 75 0.914495 3 C pz
131 -0.783365 5 C px 219 -0.692417 8 C py
383 0.570958 18 H s 132 -0.565147 5 C py
Vector 44 Occ=0.000000D+00 E=-3.147049D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.218439 10 C s 43 1.849682 2 C s
393 -1.616207 19 H s 383 -1.486204 18 H s
130 -1.381052 5 C s 363 -1.387236 16 H s
343 1.123459 14 H s 75 -1.077932 3 C pz
306 -1.052505 11 C py 307 1.047341 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.512784D-03
MO Center= -3.5D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.502535 3 C s 343 -2.390145 14 H s
43 2.348138 2 C s 133 -2.061603 5 C pz
393 -2.000189 19 H s 323 -1.958394 12 H s
75 -1.687735 3 C pz 130 -1.418623 5 C s
306 -1.377917 11 C py 131 1.353783 5 C px
Vector 46 Occ=0.000000D+00 E= 1.495337D-02
MO Center= -2.2D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.264369 5 C s 275 2.239868 10 C s
333 -2.212732 13 H s 393 2.084527 19 H s
43 -1.900924 2 C s 343 -1.682158 14 H s
72 -1.627335 3 C s 306 1.553928 11 C py
103 1.477212 4 C py 383 -1.238908 18 H s
Vector 47 Occ=0.000000D+00 E= 2.311560D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.524009 3 C s 130 -2.429794 5 C s
383 -2.386243 18 H s 363 2.166879 16 H s
275 -1.725853 10 C s 373 1.551466 17 H s
219 -1.225363 8 C py 75 -1.164850 3 C pz
102 0.962215 4 C px 104 -0.913088 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730679D-02
MO Center= -3.0D-01, -1.5D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.489935 3 C s 130 -5.255607 5 C s
323 2.886380 12 H s 43 -2.481951 2 C s
104 -2.448222 4 C pz 101 -2.182535 4 C s
162 1.813957 6 C pz 393 -1.813389 19 H s
74 1.419168 3 C py 159 1.414267 6 C s
Vector 49 Occ=0.000000D+00 E= 2.927893D-02
MO Center= 1.8D-01, -8.8D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.162410 5 C s 43 2.977136 2 C s
363 2.971017 16 H s 333 -2.727420 13 H s
103 2.705769 4 C py 275 2.584987 10 C s
159 -2.328791 6 C s 277 1.914273 10 C py
393 1.807230 19 H s 75 -1.782126 3 C pz
Vector 50 Occ=0.000000D+00 E= 3.755081D-02
MO Center= -6.5D-02, -6.5D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.191598 2 C s 159 -2.375429 6 C s
383 2.375977 18 H s 75 -2.013533 3 C pz
373 -1.974011 17 H s 333 -1.748510 13 H s
72 -1.572351 3 C s 101 1.476067 4 C s
132 -1.233078 5 C py 103 1.218118 4 C py
Vector 51 Occ=0.000000D+00 E= 4.844174D-02
MO Center= -7.6D-02, -2.3D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.067172 3 C s 343 -3.586139 14 H s
393 -3.443958 19 H s 130 -3.269288 5 C s
363 3.177603 16 H s 373 -2.774111 17 H s
333 2.712788 13 H s 133 -2.457860 5 C pz
307 2.109746 11 C pz 103 -2.026333 4 C py
Vector 52 Occ=0.000000D+00 E= 5.666242D-02
MO Center= 1.0D-01, 5.0D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.107269 14 H s 333 -4.248386 13 H s
132 -3.715126 5 C py 219 -3.007641 8 C py
101 2.736723 4 C s 103 2.726645 4 C py
393 -2.723271 19 H s 323 2.663472 12 H s
74 -2.209634 3 C py 353 -2.170887 15 H s
Vector 53 Occ=0.000000D+00 E= 6.021642D-02
MO Center= -1.2D-02, 3.7D-01, 9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.828275 3 C s 130 -4.518011 5 C s
343 3.188063 14 H s 393 -2.952228 19 H s
333 -2.388858 13 H s 104 -2.367297 4 C pz
323 2.215673 12 H s 73 2.160550 3 C px
373 2.027995 17 H s 103 2.009867 4 C py
Vector 54 Occ=0.000000D+00 E= 6.685222D-02
MO Center= 5.4D-01, -6.9D-02, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.245155 3 C s 43 -8.112999 2 C s
130 -6.176314 5 C s 101 -5.805598 4 C s
159 5.696959 6 C s 74 3.629893 3 C py
161 2.400211 6 C py 275 2.245256 10 C s
73 -1.961049 3 C px 46 1.832732 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.101515D-02
MO Center= -8.2D-01, 4.4D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.630724 3 C s 130 -8.501118 5 C s
101 -3.540967 4 C s 43 -3.309672 2 C s
104 -2.861503 4 C pz 75 -2.719756 3 C pz
159 2.444653 6 C s 307 2.375570 11 C pz
393 -2.336576 19 H s 74 2.240004 3 C py
Vector 56 Occ=0.000000D+00 E= 8.434451D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.092144 2 C s 75 -10.963704 3 C pz
159 -9.447155 6 C s 133 -8.549247 5 C pz
73 6.933952 3 C px 101 6.152744 4 C s
343 -5.645966 14 H s 131 5.503666 5 C px
130 -4.991542 5 C s 161 -4.415269 6 C py
Vector 57 Occ=0.000000D+00 E= 8.665459D-02
MO Center= -5.5D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.891690 2 C s 159 -8.943080 6 C s
101 6.546724 4 C s 75 -5.583034 3 C pz
72 -4.767177 3 C s 74 -4.000899 3 C py
333 -3.937780 13 H s 132 -3.898486 5 C py
133 -3.509729 5 C pz 103 3.022135 4 C py
Vector 58 Occ=0.000000D+00 E= 9.598415D-02
MO Center= -2.7D-01, -9.1D-01, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.773432 2 C s 219 6.511628 8 C py
306 -4.215876 11 C py 275 3.926682 10 C s
75 -3.716047 3 C pz 373 3.604450 17 H s
133 -3.404468 5 C pz 383 -3.255042 18 H s
393 -3.161698 19 H s 130 -2.949600 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010917D-01
MO Center= 3.7D-01, -3.8D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.669472 2 C s 219 5.281014 8 C py
159 -3.326493 6 C s 306 -3.083445 11 C py
275 3.043359 10 C s 131 2.943238 5 C px
343 -2.902724 14 H s 160 -2.837899 6 C px
133 -2.653200 5 C pz 75 -2.412561 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054479D-01
MO Center= -1.3D-01, -6.1D-01, -4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.039062 2 C s 75 -9.419003 3 C pz
159 -9.091210 6 C s 133 -7.408548 5 C pz
275 -7.338588 10 C s 393 -6.521656 19 H s
130 -6.138265 5 C s 73 5.701914 3 C px
162 5.147556 6 C pz 101 5.075370 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122835D-01
MO Center= 5.9D-01, 1.1D+00, -7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.063568 2 C s 72 -13.584462 3 C s
159 -12.574109 6 C s 132 -6.257105 5 C py
343 5.775563 14 H s 101 5.508176 4 C s
46 -4.684056 2 C pz 75 -4.631572 3 C pz
74 -4.276697 3 C py 161 -4.047648 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142494D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.834291 3 C s 275 8.854893 10 C s
307 6.259080 11 C pz 393 -6.211228 19 H s
130 -5.386089 5 C s 306 -4.766742 11 C py
305 -4.413075 11 C px 323 -3.769703 12 H s
75 -3.383436 3 C pz 74 3.003819 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188798D-01
MO Center= 4.0D-01, 5.9D-01, -7.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.090924 3 C s 130 -10.347437 5 C s
159 7.482213 6 C s 275 6.805851 10 C s
43 -6.264082 2 C s 101 -5.774456 4 C s
74 5.627339 3 C py 104 -3.869821 4 C pz
103 3.504438 4 C py 343 -3.366727 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259864D-01
MO Center= -2.6D-03, -1.7D+00, -5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.202596 3 C s 130 -14.672639 5 C s
43 -14.562757 2 C s 275 -12.308753 10 C s
159 11.955910 6 C s 219 -8.627017 8 C py
101 -7.281149 4 C s 162 5.893824 6 C pz
74 5.619714 3 C py 307 4.969088 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280395D-01
MO Center= -2.9D-01, -8.8D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.929638 2 C s 159 -9.448406 6 C s
72 -6.526585 3 C s 275 -5.540440 10 C s
101 5.201249 4 C s 75 -4.784035 3 C pz
219 4.359806 8 C py 73 4.247679 3 C px
306 -4.219154 11 C py 161 -3.813903 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314736D-01
MO Center= -2.1D-01, 3.4D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.635710 3 C s 130 -6.387760 5 C s
43 4.567406 2 C s 323 -3.932145 12 H s
104 -3.762864 4 C pz 363 3.419608 16 H s
219 3.323914 8 C py 74 3.231039 3 C py
277 2.867928 10 C py 131 2.663324 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395602D-01
MO Center= -4.4D-02, -8.8D-01, 5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.271360 16 H s 277 3.993263 10 C py
373 -3.437298 17 H s 275 2.925507 10 C s
305 -2.437251 11 C px 43 -2.328517 2 C s
306 2.335389 11 C py 162 2.047659 6 C pz
74 -2.031912 3 C py 383 -1.979297 18 H s
Vector 68 Occ=0.000000D+00 E= 1.406006D-01
MO Center= -5.4D-01, -5.0D-01, 4.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.652992 3 C s 43 -13.273897 2 C s
159 11.806278 6 C s 101 -7.400914 4 C s
74 6.713841 3 C py 130 -6.258915 5 C s
75 5.630704 3 C pz 46 5.320654 2 C pz
161 4.281849 6 C py 220 4.249868 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.455454D-01
MO Center= -5.1D-01, 3.2D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.139474 2 C s 159 -10.493084 6 C s
132 -8.382044 5 C py 73 7.820055 3 C px
104 -7.612831 4 C pz 75 -7.346465 3 C pz
130 -7.253344 5 C s 46 -6.828644 2 C pz
101 6.118495 4 C s 323 6.124087 12 H s
Vector 70 Occ=0.000000D+00 E= 1.492374D-01
MO Center= -2.9D-01, 2.4D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.739932 3 C s 130 -6.522914 5 C s
104 -5.449100 4 C pz 323 4.945418 12 H s
103 -4.880594 4 C py 275 -4.903856 10 C s
101 -4.725132 4 C s 159 4.643351 6 C s
102 4.061810 4 C px 43 -3.858560 2 C s
Vector 71 Occ=0.000000D+00 E= 1.505189D-01
MO Center= 5.0D-01, 1.3D+00, -7.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.145508 2 C s 159 -9.380389 6 C s
103 8.809082 4 C py 333 -8.588132 13 H s
132 -8.509396 5 C py 75 -7.821516 3 C pz
101 7.466795 4 C s 130 -6.676906 5 C s
102 5.938686 4 C px 343 5.668053 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602334D-01
MO Center= 5.4D-02, 5.6D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.459000 14 H s 132 -7.121300 5 C py
162 -5.900109 6 C pz 72 -5.809372 3 C s
133 5.805816 5 C pz 220 4.621294 8 C pz
103 4.503305 4 C py 333 -3.786815 13 H s
353 -3.078866 15 H s 43 3.063055 2 C s
Vector 73 Occ=0.000000D+00 E= 1.640024D-01
MO Center= 4.9D-01, 3.8D-02, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.542323 3 C s 43 -18.092304 2 C s
159 15.262606 6 C s 101 -12.233567 4 C s
130 -12.183119 5 C s 75 9.545573 3 C pz
74 7.071314 3 C py 219 4.345735 8 C py
161 4.319444 6 C py 104 -4.225430 4 C pz
Vector 74 Occ=0.000000D+00 E= 1.641678D-01
MO Center= -5.0D-01, -1.3D+00, 5.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.968730 3 C s 130 -22.119795 5 C s
104 -10.415842 4 C pz 393 -9.806662 19 H s
74 8.107763 3 C py 101 -7.832002 4 C s
102 7.404394 4 C px 307 6.273820 11 C pz
323 6.161561 12 H s 75 -5.835649 3 C pz
Vector 75 Occ=0.000000D+00 E= 1.708368D-01
MO Center= 3.5D-01, -5.8D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.281143 3 C s 130 -5.314925 5 C s
103 5.188726 4 C py 43 -4.472543 2 C s
333 -4.339330 13 H s 306 3.772207 11 C py
343 3.488862 14 H s 307 3.454498 11 C pz
132 -3.221103 5 C py 45 2.929285 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810196D-01
MO Center= -4.6D-01, 5.2D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.933140 2 C s 130 -10.388706 5 C s
72 7.369011 3 C s 75 -7.194217 3 C pz
133 -6.403564 5 C pz 102 6.304787 4 C px
104 -5.700366 4 C pz 333 5.666149 13 H s
159 -5.589471 6 C s 103 -4.730615 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824931D-01
MO Center= 5.3D-01, -1.0D+00, -9.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.205993 5 C s 43 -17.787168 2 C s
104 14.706860 4 C pz 72 -13.595036 3 C s
75 11.710072 3 C pz 159 9.591408 6 C s
132 8.383952 5 C py 73 -7.707498 3 C px
102 -7.312879 4 C px 131 -6.440206 5 C px
Vector 78 Occ=0.000000D+00 E= 1.927012D-01
MO Center= 1.7D-01, 1.6D-01, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.816182 2 C s 72 -17.067088 3 C s
159 -15.079659 6 C s 101 9.028974 4 C s
46 -6.035305 2 C pz 73 5.504939 3 C px
131 5.083604 5 C px 104 -4.558999 4 C pz
74 -4.497369 3 C py 130 4.256260 5 C s
Vector 79 Occ=0.000000D+00 E= 1.978003D-01
MO Center= -8.2D-02, -2.9D-03, 9.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.394289 2 C s 75 -10.595119 3 C pz
159 -10.525446 6 C s 73 10.088054 3 C px
130 -9.969543 5 C s 161 -7.998957 6 C py
131 7.387597 5 C px 306 -6.574076 11 C py
133 -6.414796 5 C pz 104 -5.495175 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024111D-01
MO Center= 2.5D-01, 9.3D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.662531 3 C s 130 -37.692473 5 C s
104 -16.980285 4 C pz 101 -14.005018 4 C s
74 11.297434 3 C py 102 9.865550 4 C px
159 9.871428 6 C s 43 -8.103569 2 C s
161 6.607452 6 C py 75 -5.707903 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072478D-01
MO Center= 5.5D-01, -9.2D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.268288 3 C s 130 -31.394922 5 C s
133 -14.353782 5 C pz 219 13.608105 8 C py
74 12.654448 3 C py 75 -12.550996 3 C pz
162 10.518930 6 C pz 104 -10.337500 4 C pz
101 -9.902905 4 C s 275 9.368068 10 C s
Vector 82 Occ=0.000000D+00 E= 2.240088D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.353653 2 C s 159 -16.377012 6 C s
72 -11.538799 3 C s 132 -10.111085 5 C py
219 -8.686080 8 C py 104 -8.598368 4 C pz
46 -7.598909 2 C pz 162 6.140840 6 C pz
101 6.061531 4 C s 102 5.857259 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350599D-01
MO Center= 4.1D-01, -4.1D-01, 8.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.017598 3 C s 219 -12.355835 8 C py
275 -11.390094 10 C s 130 -9.505093 5 C s
73 6.811132 3 C px 220 -5.667808 8 C pz
104 -5.213278 4 C pz 75 -4.778643 3 C pz
213 4.468209 8 C s 217 4.296177 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411218D-01
MO Center= 4.4D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.171207 5 C s 72 47.314441 3 C s
104 -26.336276 4 C pz 75 -24.156388 3 C pz
43 19.120461 2 C s 102 18.529487 4 C px
133 -15.808311 5 C pz 132 -14.196305 5 C py
73 12.709017 3 C px 103 11.431859 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461020D-01
MO Center= 6.3D-02, -1.1D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.632783 3 C s 130 -14.999379 5 C s
101 -14.421041 4 C s 159 13.002070 6 C s
43 -11.918477 2 C s 275 11.447328 10 C s
74 9.873910 3 C py 219 8.520694 8 C py
104 -7.569026 4 C pz 75 7.216478 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.519691D-01
MO Center= 4.7D-01, -4.9D-02, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.932521 5 C s 72 -21.749173 3 C s
104 12.161807 4 C pz 75 11.694620 3 C pz
73 -10.870228 3 C px 132 10.893918 5 C py
219 10.407517 8 C py 43 -9.804092 2 C s
306 -7.064447 11 C py 133 6.897003 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.575659D-01
MO Center= 2.3D-01, 2.4D-01, 3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.009285 3 C s 130 -17.956362 5 C s
104 -11.443469 4 C pz 219 10.788538 8 C py
306 -8.483016 11 C py 101 -7.481162 4 C s
74 7.312467 3 C py 393 -5.831652 19 H s
102 4.610756 4 C px 275 4.597772 10 C s
Vector 88 Occ=0.000000D+00 E= 2.617786D-01
MO Center= 1.6D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.863366 2 C s 72 -44.323409 3 C s
159 -40.128481 6 C s 101 25.552117 4 C s
75 -19.926837 3 C pz 74 -16.264476 3 C py
161 -14.871871 6 C py 73 12.151669 3 C px
130 11.331787 5 C s 162 -10.776619 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670896D-01
MO Center= -3.6D-01, 1.6D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.238723 2 C s 159 -39.767792 6 C s
72 -26.837058 3 C s 75 -25.641094 3 C pz
101 23.010631 4 C s 132 -18.582123 5 C py
73 15.145049 3 C px 275 10.342212 10 C s
104 -9.844552 4 C pz 74 -9.719880 3 C py
Vector 90 Occ=0.000000D+00 E= 2.727128D-01
MO Center= -3.0D-01, 5.5D-01, 7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.328344 3 C s 130 -15.368688 5 C s
43 -8.659017 2 C s 133 -7.501842 5 C pz
275 7.419237 10 C s 307 7.226155 11 C pz
162 6.919852 6 C pz 101 -6.784289 4 C s
159 6.108189 6 C s 75 -5.497978 3 C pz
Vector 91 Occ=0.000000D+00 E= 2.770857D-01
MO Center= 7.6D-01, 7.4D-02, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.751884 2 C s 159 -29.649371 6 C s
75 -23.180356 3 C pz 133 -16.467489 5 C pz
73 14.196342 3 C px 130 -13.792523 5 C s
101 13.600115 4 C s 104 -11.890447 4 C pz
131 10.239453 5 C px 161 -8.822241 6 C py
Vector 92 Occ=0.000000D+00 E= 2.873458D-01
MO Center= -2.8D-02, -2.9D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.752692 3 C s 130 -24.928126 5 C s
275 -17.707289 10 C s 104 -14.006769 4 C pz
219 -10.108665 8 C py 102 8.825194 4 C px
132 -8.049132 5 C py 75 -7.070814 3 C pz
133 -6.381513 5 C pz 307 6.283428 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901785D-01
MO Center= -1.5D-01, 3.3D-01, 7.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.657905 2 C s 130 -19.663815 5 C s
75 -15.093103 3 C pz 72 14.124451 3 C s
275 -13.511613 10 C s 132 -12.307191 5 C py
104 -12.036140 4 C pz 159 -10.305967 6 C s
73 9.294240 3 C px 102 7.606498 4 C px
Vector 94 Occ=0.000000D+00 E= 2.934802D-01
MO Center= -1.5D-02, 7.6D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.293878 11 C pz 75 -10.162720 3 C pz
219 -10.143829 8 C py 72 10.051225 3 C s
220 -10.073198 8 C pz 130 -8.388454 5 C s
133 -7.487054 5 C pz 73 5.870777 3 C px
162 5.895081 6 C pz 104 -5.493076 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.044730D-01
MO Center= -3.6D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.466012 5 C s 43 -28.572937 2 C s
72 -26.532286 3 C s 104 25.748177 4 C pz
75 22.786084 3 C pz 132 21.471426 5 C py
159 16.822854 6 C s 102 -16.401636 4 C px
73 -13.689414 3 C px 46 9.612578 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135809D-01
MO Center= -3.0D-01, -1.3D+00, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.723359 3 C s 130 -12.576302 5 C s
43 -11.791117 2 C s 159 9.975878 6 C s
101 -8.489646 4 C s 74 7.374707 3 C py
275 5.604363 10 C s 161 4.977557 6 C py
160 -3.819874 6 C px 104 -3.746133 4 C pz
Vector 97 Occ=0.000000D+00 E= 3.232665D-01
MO Center= -5.7D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.556992 3 C s 130 -31.994528 5 C s
43 -22.162430 2 C s 159 20.283959 6 C s
101 -17.492696 4 C s 104 -14.523906 4 C pz
74 13.253551 3 C py 161 9.938774 6 C py
102 9.259814 4 C px 219 -6.578475 8 C py
Vector 98 Occ=0.000000D+00 E= 3.288714D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.415888 3 C s 130 -32.675233 5 C s
43 16.897893 2 C s 104 -15.933470 4 C pz
133 -13.379278 5 C pz 75 -13.210840 3 C pz
74 12.866051 3 C py 102 9.997370 4 C px
73 8.193843 3 C px 188 7.999382 7 O s
Vector 99 Occ=0.000000D+00 E= 3.389333D-01
MO Center= 4.0D-01, 8.5D-04, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.371705 5 C s 72 -7.580862 3 C s
246 -6.026889 9 O s 161 -5.680012 6 C py
132 5.568817 5 C py 343 -5.359766 14 H s
101 5.209252 4 C s 104 5.206033 4 C pz
126 5.112459 5 C s 219 5.048597 8 C py
Vector 100 Occ=0.000000D+00 E= 3.485493D-01
MO Center= 4.4D-01, -4.0D-01, -9.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.239924 2 C s 159 -16.944961 6 C s
72 -16.365225 3 C s 74 -13.460341 3 C py
219 -11.769453 8 C py 132 -10.660507 5 C py
101 10.418291 4 C s 306 9.687278 11 C py
75 -6.328735 3 C pz 103 5.711061 4 C py
Vector 101 Occ=0.000000D+00 E= 3.578143D-01
MO Center= 5.7D-01, -1.9D-01, 6.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.362921 2 C s 72 -20.172896 3 C s
159 -17.434010 6 C s 103 -11.819086 4 C py
75 -11.305153 3 C pz 101 10.418371 4 C s
161 -10.098511 6 C py 246 -8.529204 9 O s
130 7.891395 5 C s 393 -7.568368 19 H s
Vector 102 Occ=0.000000D+00 E= 3.596115D-01
MO Center= -4.4D-01, 6.9D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.274201 3 C s 130 -23.119720 5 C s
159 21.804619 6 C s 43 -19.144451 2 C s
74 18.478360 3 C py 101 -16.144973 4 C s
306 -10.361045 11 C py 104 -8.352065 4 C pz
275 7.781217 10 C s 393 -6.420984 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634070D-01
MO Center= 1.1D-01, 2.8D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.885811 2 C s 130 -11.737915 5 C s
104 -9.299402 4 C pz 159 -7.917108 6 C s
132 -7.834545 5 C py 75 -7.593635 3 C pz
102 6.081022 4 C px 72 5.146804 3 C s
103 5.119014 4 C py 188 -4.482104 7 O s
Vector 104 Occ=0.000000D+00 E= 3.663434D-01
MO Center= -3.2D-02, 1.5D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.373379 2 C s 159 -20.716568 6 C s
75 -12.711023 3 C pz 162 -10.015178 6 C pz
104 -9.783344 4 C pz 72 -9.026268 3 C s
130 -8.513951 5 C s 101 8.389264 4 C s
73 7.948675 3 C px 161 -7.867946 6 C py
Vector 105 Occ=0.000000D+00 E= 3.814082D-01
MO Center= 8.2D-02, 1.2D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.175803 3 C s 130 -22.094749 5 C s
43 9.943842 2 C s 104 -8.996009 4 C pz
74 8.096518 3 C py 132 -8.051129 5 C py
75 -7.337521 3 C pz 188 7.220555 7 O s
14 -5.972181 1 O s 102 6.001183 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864253D-01
MO Center= -2.8D-01, 2.5D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.730105 3 C s 130 -10.591395 5 C s
104 -5.688469 4 C pz 68 4.894365 3 C s
103 4.150812 4 C py 75 -3.898577 3 C pz
102 3.602977 4 C px 300 -3.415325 11 C s
275 -3.184069 10 C s 132 -2.961129 5 C py
Vector 107 Occ=0.000000D+00 E= 3.930569D-01
MO Center= 3.4D-01, -4.2D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.204756 3 C s 159 23.153246 6 C s
43 -22.977536 2 C s 101 -16.116813 4 C s
130 -14.059729 5 C s 74 13.420293 3 C py
219 9.608015 8 C py 275 9.488253 10 C s
75 8.570475 3 C pz 306 -6.969633 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292201D-01
MO Center= -2.2D-01, -5.6D-01, -1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.916300 5 C s 72 -12.055712 3 C s
75 11.921483 3 C pz 43 -10.721951 2 C s
104 8.231540 4 C pz 159 8.164190 6 C s
73 -7.276723 3 C px 133 6.630130 5 C pz
300 6.229056 11 C s 102 -5.393973 4 C px
Vector 109 Occ=0.000000D+00 E= 4.385632D-01
MO Center= -3.3D-02, -8.3D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.945399 2 C s 159 -7.109606 6 C s
72 -6.342044 3 C s 306 -4.869161 11 C py
39 -4.576921 2 C s 300 4.582725 11 C s
75 -4.091807 3 C pz 219 3.873055 8 C py
188 3.514122 7 O s 352 -3.296563 15 H s
Vector 110 Occ=0.000000D+00 E= 4.480608D-01
MO Center= 3.2D-01, -1.5D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.461968 2 C s 159 -28.404995 6 C s
75 -21.084467 3 C pz 101 15.332660 4 C s
72 -13.751878 3 C s 73 12.491938 3 C px
74 -10.196067 3 C py 188 9.056688 7 O s
132 -8.771120 5 C py 133 -8.455413 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606684D-01
MO Center= 4.1D-02, 1.2D+00, 3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.225482 5 C s 72 -12.155636 3 C s
75 7.556813 3 C pz 104 5.863572 4 C pz
132 4.713680 5 C py 213 4.594406 8 C s
73 -4.557525 3 C px 14 -4.469878 1 O s
43 -4.378558 2 C s 219 -4.285395 8 C py
Vector 112 Occ=0.000000D+00 E= 4.664666D-01
MO Center= 7.6D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.137330 2 C s 300 6.842877 11 C s
159 -5.880695 6 C s 155 -5.257677 6 C s
188 5.251936 7 O s 97 -4.493015 4 C s
162 4.464800 6 C pz 213 -4.093784 8 C s
130 -3.267032 5 C s 75 -3.069806 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802635D-01
MO Center= -5.0D-01, 9.3D-01, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.486992 3 C s 43 -15.881536 2 C s
159 13.040128 6 C s 130 -10.269707 5 C s
39 -7.441721 2 C s 101 -7.170530 4 C s
14 5.336322 1 O s 126 5.137939 5 C s
74 4.922285 3 C py 188 -4.906771 7 O s
Vector 114 Occ=0.000000D+00 E= 4.844142D-01
MO Center= 1.2D-01, 6.3D-01, -1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.757446 2 C s 219 -4.541501 8 C py
126 4.252065 5 C s 300 4.262727 11 C s
97 -3.957367 4 C s 75 -3.729932 3 C pz
271 -3.354627 10 C s 275 -3.125098 10 C s
159 -2.976476 6 C s 220 -2.939224 8 C pz
Vector 115 Occ=0.000000D+00 E= 5.044398D-01
MO Center= -2.2D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.629690 4 C s 75 12.454553 3 C pz
130 12.040717 5 C s 43 -9.739104 2 C s
126 -8.286760 5 C s 159 8.172819 6 C s
73 -7.882893 3 C px 132 7.313212 5 C py
300 6.925823 11 C s 72 -5.995795 3 C s
center of mass
--------------
x = 0.06125850 y = 0.06947266 z = 0.08788320
moments of inertia (a.u.)
------------------
2952.017601198916 381.808760720201 676.721653795699
381.808760720201 1630.505471242122 -893.762642310163
676.721653795699 -893.762642310163 2142.641746760997
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.633273 -2.634759 -2.634759 5.902791
1 0 1 0 -0.869240 -0.688298 -0.688298 0.507357
1 0 0 1 -1.520906 -1.897879 -1.897879 2.274852
2 2 0 0 -47.707808 -135.926917 -135.926917 224.146026
2 1 1 0 5.461024 98.301000 98.301000 -191.140977
2 1 0 1 -1.871100 181.174256 181.174256 -364.219613
2 0 2 0 -51.881377 -500.416549 -500.416549 948.951721
2 0 1 1 -6.299917 -239.533167 -239.533167 472.766417
2 0 0 2 -46.162435 -355.702458 -355.702458 665.242482
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.523320 5.173693 4.744711 0.000009 0.000015 0.000010
2 C -2.310829 2.943337 4.272594 0.000010 -0.000033 0.000001
3 C -0.985800 1.899426 2.058314 -0.000120 0.000022 -0.000099
4 C 0.165562 3.480666 0.284149 -0.000050 0.000019 -0.000003
5 C 1.400615 2.420044 -1.752804 0.000091 -0.000030 0.000053
6 C 1.526209 -0.199792 -2.078394 -0.000587 0.000038 -0.000351
7 O 2.837514 -1.228847 -4.053850 -0.000032 0.000007 -0.000047
8 C 0.332650 -1.809000 -0.333279 0.001864 -0.000036 0.000432
9 O 0.320671 -4.384650 -0.385756 -0.003188 0.000057 -0.000407
10 C 0.481774 -5.750840 -2.716407 0.001523 -0.000049 0.000122
11 C -0.890833 -0.709299 1.718791 0.000434 -0.000034 0.000269
12 H -3.144157 1.506736 5.548100 -0.000016 0.000011 -0.000006
13 H 0.082033 5.504080 0.537986 0.000000 -0.000000 -0.000003
14 H 2.327392 3.617574 -3.132817 0.000020 -0.000006 0.000008
15 H 3.533413 0.107968 -5.071052 -0.000046 0.000017 -0.000030
16 H 0.045542 -7.695053 -2.221271 0.000241 -0.000039 0.000062
17 H 2.358606 -5.641214 -3.538604 -0.000069 0.000192 -0.000120
18 H -0.909186 -5.059824 -4.071608 -0.000141 -0.000156 0.000070
19 H -1.785859 -1.961735 3.065496 0.000056 0.000003 0.000037
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.24 |
----------------------------------------
| WALL | 0.01 | 15.40 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 22 -535.49136425 -6.8D-06 0.00080 0.00013 0.01306 0.04594 1586.0
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 1.21163 0.00002
2 Stretch 2 3 1.47302 0.00000
3 Stretch 2 12 1.10814 -0.00000
4 Stretch 3 4 1.39743 -0.00002
5 Stretch 3 11 1.39303 0.00000
6 Stretch 4 5 1.37987 0.00001
7 Stretch 4 13 1.08004 -0.00000
8 Stretch 5 6 1.39860 -0.00001
9 Stretch 5 14 1.08416 0.00000
10 Stretch 6 7 1.36779 0.00001
11 Stretch 6 8 1.40602 0.00002
12 Stretch 7 15 0.96218 0.00001
13 Stretch 8 9 1.36327 0.00001
14 Stretch 8 11 1.39177 0.00000
15 Stretch 9 10 1.43214 0.00000
16 Stretch 10 16 1.08648 0.00000
17 Stretch 10 17 1.08585 -0.00000
18 Stretch 10 18 1.09078 -0.00000
19 Stretch 11 19 1.08233 -0.00000
20 Bend 1 2 3 124.99509 -0.00000
21 Bend 1 2 12 120.38024 -0.00000
22 Bend 2 3 4 121.15876 0.00000
23 Bend 2 3 11 119.43339 -0.00001
24 Bend 3 2 12 114.62467 0.00001
25 Bend 3 4 5 119.19421 -0.00001
26 Bend 3 4 13 119.48710 0.00000
27 Bend 3 11 8 122.12539 0.00001
28 Bend 3 11 19 120.40573 -0.00001
29 Bend 4 3 11 119.40684 0.00001
30 Bend 4 5 6 121.46146 0.00001
31 Bend 4 5 14 120.17801 -0.00000
32 Bend 5 4 13 121.31767 0.00000
33 Bend 5 6 7 120.85721 -0.00002
34 Bend 5 6 8 119.87377 -0.00000
35 Bend 6 5 14 118.35419 -0.00001
36 Bend 6 7 15 109.20951 -0.00001
37 Bend 6 8 9 126.45776 0.00007
38 Bend 6 8 11 117.91707 -0.00001
39 Bend 7 6 8 119.25850 0.00003
40 Bend 8 9 10 121.46400 0.00009
41 Bend 8 11 19 117.46876 -0.00000
42 Bend 9 8 11 115.57965 -0.00006
43 Bend 9 10 16 104.93333 -0.00002
44 Bend 9 10 17 111.87249 -0.00000
45 Bend 9 10 18 110.90306 0.00002
46 Bend 16 10 17 109.97176 -0.00000
47 Bend 16 10 18 109.42830 0.00001
48 Bend 17 10 18 109.62536 -0.00001
49 Torsion 1 2 3 4 0.11613 0.00000
50 Torsion 1 2 3 11 -179.51475 -0.00001
51 Torsion 2 3 4 5 179.57460 0.00000
52 Torsion 2 3 4 13 -0.06215 -0.00000
53 Torsion 2 3 11 8 -179.97015 -0.00000
54 Torsion 2 3 11 19 0.15886 -0.00000
55 Torsion 3 4 5 6 -0.04686 0.00001
56 Torsion 3 4 5 14 -179.11621 -0.00002
57 Torsion 3 11 8 6 0.83774 -0.00001
58 Torsion 3 11 8 9 178.54348 0.00006
59 Torsion 4 3 2 12 -179.85791 -0.00000
60 Torsion 4 3 11 8 0.39243 -0.00002
61 Torsion 4 3 11 19 -179.47856 -0.00001
62 Torsion 4 5 6 7 -177.50973 -0.00006
63 Torsion 4 5 6 8 1.30192 -0.00004
64 Torsion 5 4 3 11 -0.79442 0.00001
65 Torsion 5 6 7 15 -1.33009 -0.00001
66 Torsion 5 6 8 9 -179.08873 -0.00004
67 Torsion 5 6 8 11 -1.66182 0.00003
68 Torsion 6 5 4 13 179.58301 0.00002
69 Torsion 6 8 9 10 -29.55168 0.00080
70 Torsion 6 8 11 19 -179.28766 -0.00001
71 Torsion 7 6 5 14 1.57608 -0.00003
72 Torsion 7 6 8 9 -0.25804 -0.00002
73 Torsion 7 6 8 11 177.16886 0.00006
74 Torsion 8 6 5 14 -179.61227 -0.00001
75 Torsion 8 6 7 15 179.85105 -0.00004
76 Torsion 8 9 10 16 -168.74258 -0.00025
77 Torsion 8 9 10 17 72.04946 -0.00024
78 Torsion 8 9 10 18 -50.68448 -0.00024
79 Torsion 9 8 11 19 -1.58192 0.00006
80 Torsion 10 9 8 11 152.96901 0.00072
81 Torsion 11 3 2 12 0.51121 -0.00001
82 Torsion 11 3 4 13 179.56883 0.00001
83 Torsion 13 4 5 14 0.51367 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.4D-05 step= 1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28029E-07
Largest S eigenvalue : 8.42008E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.28D-07 1.60D-06 3.55D-06 6.01D-06 8.42D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1367.1
Time prior to 1st pass: 1367.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913538171 -1.12D+03 5.78D-05 7.06D-05 1372.1
d= 0,ls=0.0,diis 2 -535.4913661039 -1.23D-05 3.57D-06 6.60D-07 1377.0
d= 0,ls=0.0,diis 3 -535.4913662010 -9.71D-08 1.24D-06 4.83D-07 1382.0
Total DFT energy = -535.491366201001
One electron energy = -1881.066499693343
Coulomb energy = 836.446658704054
Exchange-Corr. energy = -72.238046650538
Nuclear repulsion energy = 581.366521438826
Numeric. integr. density = 79.999989338688
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019330D+01
MO Center= -2.8D-01, 1.3D+00, 7.1D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.435301 3 C s 88 -0.358296 4 C s
60 0.348597 3 C s 89 -0.286980 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097644D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466958 7 O s 184 0.319877 7 O s
238 0.182652 9 O s 176 -0.158467 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071015D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469737 9 O s 242 0.325510 9 O s
180 -0.200944 7 O s 184 -0.163350 7 O s
213 0.158569 8 C s 234 -0.158627 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046817D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483234 1 O s 10 0.315321 1 O s
35 0.215105 2 C s 2 -0.164869 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780631D-01
MO Center= 8.3D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221743 3 C s 296 0.216791 11 C s
93 0.209568 4 C s 122 0.198413 5 C s
151 0.173774 6 C s 209 0.172756 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804805D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260552 8 C s 93 0.236961 4 C s
122 0.201626 5 C s 267 0.192913 10 C s
296 -0.176589 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783729D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270503 3 C s 151 -0.249656 6 C s
122 -0.211237 5 C s 296 0.176594 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111962D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332307 10 C s 93 -0.170288 4 C s
151 0.156880 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671668D-01
MO Center= 6.8D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218346 11 C s 35 0.201504 2 C s
151 0.174322 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445679D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229607 4 C s 35 -0.188915 2 C s
122 -0.188060 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805184D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223831 2 C s 209 0.171503 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745824D-01
MO Center= 6.8D-01, -4.8D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194543 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342912D-01
MO Center= -9.2D-02, 8.5D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121724 9 O py 38 0.120288 2 C pz
321 0.111043 12 H s 96 -0.109559 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088120D-01
MO Center= -1.5D-02, -5.1D-01, 6.1D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163131 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911836D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191785 3 C s 130 -0.154837 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815456D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181303 9 O px 268 0.180892 10 C px
243 0.156761 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594488D-01
MO Center= -3.8D-02, 6.9D-01, 2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139122 6 C s 299 0.137561 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501641D-01
MO Center= -1.1D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127329 7 O py 298 0.119711 11 C py
8 0.118225 1 O py 391 -0.115945 19 H s
10 0.114656 1 O s
Vector 29 Occ=2.000000D+00 E=-4.449167D-01
MO Center= 4.1D-02, -7.3D-01, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.141695 10 C py
Vector 30 Occ=2.000000D+00 E=-4.342890D-01
MO Center= 4.8D-01, -3.6D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192894 7 O px 185 0.168683 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216357D-01
MO Center= -8.0D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190863 1 O py 72 -0.180342 3 C s
182 -0.164360 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065785D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219176 1 O px 36 0.188303 2 C px
11 0.182020 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957481D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194084 7 O py 186 0.159896 7 O py
96 -0.150955 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857190D-01
MO Center= 4.9D-03, 2.3D-01, 1.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183596 4 C py 66 -0.154803 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703502D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.147010 7 O px 185 0.136570 7 O px
239 -0.132630 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437318D-01
MO Center= 1.2D-01, -6.4D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189781 9 O pz 245 0.175911 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.267048D-01
MO Center= 2.1D-01, -1.1D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252626 9 O px 243 0.238662 9 O px
235 0.173987 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660899D-01
MO Center= 7.3D-02, 4.8D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189020 5 C px 297 -0.178820 11 C px
127 0.167346 5 C px 301 -0.156375 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620221D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325151 1 O pz 13 0.302872 1 O pz
5 0.225136 1 O pz 43 0.204358 2 C s
7 -0.180052 1 O px 11 -0.167811 1 O px
322 -0.164653 12 H s
Vector 40 Occ=2.000000D+00 E=-2.357985D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207418 9 O px 243 0.203684 9 O px
210 -0.162002 8 C px 214 -0.157424 8 C px
Vector 41 Occ=0.000000D+00 E=-6.737646D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274452 2 C px 156 0.208641 6 C px
11 -0.201636 1 O px 36 0.202444 2 C px
102 -0.188548 4 C px 7 -0.186241 1 O px
73 0.185086 3 C px 42 0.166948 2 C pz
152 0.156463 6 C px 158 0.153154 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.004213D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.526090 8 C py 305 -0.477026 11 C px
275 0.464362 10 C s 131 -0.428865 5 C px
220 0.424853 8 C pz 102 0.340485 4 C px
218 0.341717 8 C px 307 -0.315247 11 C pz
133 -0.303576 5 C pz 127 -0.280392 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471382D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718669 14 H s 275 -1.555844 10 C s
43 -1.105168 2 C s 353 1.088928 15 H s
133 1.075371 5 C pz 75 0.914580 3 C pz
131 -0.781036 5 C px 219 -0.697241 8 C py
383 0.574307 18 H s 132 -0.566064 5 C py
Vector 44 Occ=0.000000D+00 E=-3.140565D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.224128 10 C s 43 1.854618 2 C s
393 -1.615328 19 H s 383 -1.485925 18 H s
363 -1.387954 16 H s 130 -1.377908 5 C s
343 1.128511 14 H s 75 -1.078032 3 C pz
306 -1.053040 11 C py 307 1.047096 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.513825D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.496962 3 C s 343 -2.389899 14 H s
43 2.348847 2 C s 133 -2.058367 5 C pz
393 -2.001508 19 H s 323 -1.959437 12 H s
75 -1.686777 3 C pz 130 -1.413649 5 C s
306 -1.380925 11 C py 131 1.352205 5 C px
Vector 46 Occ=0.000000D+00 E= 1.496311D-02
MO Center= -8.8D-04, 3.2D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.268391 5 C s 275 2.242256 10 C s
333 -2.213936 13 H s 393 2.083953 19 H s
43 -1.899109 2 C s 343 -1.677820 14 H s
72 -1.633066 3 C s 306 1.553278 11 C py
103 1.477062 4 C py 383 -1.239333 18 H s
Vector 47 Occ=0.000000D+00 E= 2.311518D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.489230 3 C s 130 -2.398778 5 C s
383 -2.388475 18 H s 363 2.155812 16 H s
275 -1.715156 10 C s 373 1.556973 17 H s
219 -1.215086 8 C py 75 -1.149546 3 C pz
102 0.951318 4 C px 104 -0.899506 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.729991D-02
MO Center= -3.0D-01, -1.5D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.511016 3 C s 130 -5.266345 5 C s
323 2.878603 12 H s 43 -2.485262 2 C s
104 -2.447411 4 C pz 101 -2.187285 4 C s
162 1.824405 6 C pz 393 -1.798463 19 H s
74 1.418675 3 C py 159 1.410770 6 C s
Vector 49 Occ=0.000000D+00 E= 2.923453D-02
MO Center= 1.7D-01, -9.1D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.135695 5 C s 363 2.987059 16 H s
43 2.962837 2 C s 333 -2.721554 13 H s
103 2.700774 4 C py 275 2.600842 10 C s
159 -2.315303 6 C s 277 1.927715 10 C py
393 1.817313 19 H s 373 -1.789504 17 H s
Vector 50 Occ=0.000000D+00 E= 3.755904D-02
MO Center= -5.6D-02, -6.6D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.154487 2 C s 383 2.368667 18 H s
159 -2.350622 6 C s 75 -2.011073 3 C pz
373 -1.992476 17 H s 333 -1.731766 13 H s
72 -1.528099 3 C s 101 1.453139 4 C s
132 -1.225695 5 C py 103 1.208229 4 C py
Vector 51 Occ=0.000000D+00 E= 4.839414D-02
MO Center= -8.2D-02, -2.1D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.099491 3 C s 343 -3.609432 14 H s
393 -3.436109 19 H s 130 -3.254865 5 C s
363 3.184244 16 H s 373 -2.760620 17 H s
333 2.739625 13 H s 133 -2.451749 5 C pz
307 2.105867 11 C pz 103 -2.043573 4 C py
Vector 52 Occ=0.000000D+00 E= 5.668963D-02
MO Center= 1.0D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.103321 14 H s 333 -4.249429 13 H s
132 -3.729547 5 C py 219 -3.009551 8 C py
101 2.746178 4 C s 393 -2.746858 19 H s
103 2.730060 4 C py 323 2.674569 12 H s
74 -2.212378 3 C py 353 -2.177044 15 H s
Vector 53 Occ=0.000000D+00 E= 6.018472D-02
MO Center= -1.6D-02, 3.7D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.842113 3 C s 130 -4.535776 5 C s
343 3.167178 14 H s 393 -2.954533 19 H s
104 -2.378720 4 C pz 333 -2.378185 13 H s
323 2.215099 12 H s 73 2.179903 3 C px
373 2.029988 17 H s 103 2.001699 4 C py
Vector 54 Occ=0.000000D+00 E= 6.683606D-02
MO Center= 5.3D-01, -7.8D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.346021 3 C s 43 -8.145800 2 C s
130 -6.216494 5 C s 101 -5.819594 4 C s
159 5.719965 6 C s 74 3.633716 3 C py
161 2.393233 6 C py 275 2.231915 10 C s
73 -1.944995 3 C px 46 1.837691 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.107427D-02
MO Center= -8.2D-01, 4.9D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.567088 3 C s 130 -8.458278 5 C s
101 -3.512709 4 C s 43 -3.250144 2 C s
104 -2.854309 4 C pz 75 -2.723701 3 C pz
159 2.398562 6 C s 307 2.358362 11 C pz
393 -2.322017 19 H s 74 2.215061 3 C py
Vector 56 Occ=0.000000D+00 E= 8.432873D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.240314 2 C s 75 -11.028386 3 C pz
159 -9.547336 6 C s 133 -8.569547 5 C pz
73 6.968011 3 C px 101 6.212128 4 C s
343 -5.648506 14 H s 131 5.524939 5 C px
130 -5.004198 5 C s 161 -4.425040 6 C py
Vector 57 Occ=0.000000D+00 E= 8.664816D-02
MO Center= -6.5D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.813439 2 C s 159 -8.894540 6 C s
101 6.502774 4 C s 75 -5.537510 3 C pz
72 -4.758412 3 C s 74 -3.983106 3 C py
333 -3.940081 13 H s 132 -3.875984 5 C py
133 -3.466636 5 C pz 103 3.019025 4 C py
Vector 58 Occ=0.000000D+00 E= 9.592794D-02
MO Center= -2.7D-01, -9.1D-01, 2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.715530 2 C s 219 6.477786 8 C py
306 -4.210543 11 C py 275 3.892602 10 C s
75 -3.711474 3 C pz 373 3.596682 17 H s
133 -3.411654 5 C pz 383 -3.253102 18 H s
393 -3.175146 19 H s 130 -2.962155 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011044D-01
MO Center= 3.7D-01, -3.7D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.721912 2 C s 219 5.321751 8 C py
159 -3.357573 6 C s 306 -3.114270 11 C py
275 3.070034 10 C s 131 2.929891 5 C px
343 -2.888324 14 H s 160 -2.824399 6 C px
133 -2.629143 5 C pz 75 -2.407998 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055192D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.090994 2 C s 75 -9.489192 3 C pz
159 -9.125126 6 C s 133 -7.439452 5 C pz
275 -7.430917 10 C s 393 -6.534047 19 H s
130 -6.255835 5 C s 73 5.742471 3 C px
162 5.166106 6 C pz 101 5.082886 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122844D-01
MO Center= 5.9D-01, 1.0D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.066527 2 C s 72 -13.513982 3 C s
159 -12.543347 6 C s 132 -6.244437 5 C py
343 5.771623 14 H s 101 5.494124 4 C s
46 -4.655653 2 C pz 75 -4.669441 3 C pz
74 -4.244934 3 C py 161 -4.051557 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142466D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.917015 3 C s 275 8.884382 10 C s
307 6.243048 11 C pz 393 -6.176372 19 H s
130 -5.329331 5 C s 306 -4.749500 11 C py
305 -4.395328 11 C px 323 -3.791430 12 H s
75 -3.309086 3 C pz 74 3.037917 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188677D-01
MO Center= 4.0D-01, 6.0D-01, -9.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.975839 3 C s 130 -10.218145 5 C s
159 7.494815 6 C s 275 6.944799 10 C s
43 -6.316445 2 C s 101 -5.786237 4 C s
74 5.598937 3 C py 104 -3.811921 4 C pz
103 3.508068 4 C py 343 -3.360507 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259771D-01
MO Center= -9.7D-03, -1.7D+00, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.389213 3 C s 43 -14.878373 2 C s
130 -14.623693 5 C s 159 12.158736 6 C s
275 -12.183047 10 C s 219 -8.682301 8 C py
101 -7.389603 4 C s 162 5.911511 6 C pz
74 5.625159 3 C py 307 4.904582 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280448D-01
MO Center= -2.8D-01, -8.9D-01, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.733601 2 C s 159 -9.280148 6 C s
72 -6.186826 3 C s 275 -5.587723 10 C s
101 5.074489 4 C s 75 -4.767974 3 C pz
219 4.302093 8 C py 73 4.225370 3 C px
306 -4.211293 11 C py 161 -3.735234 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314778D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.903540 3 C s 130 -6.521433 5 C s
43 4.474599 2 C s 323 -3.945846 12 H s
104 -3.804425 4 C pz 363 3.400921 16 H s
74 3.283961 3 C py 219 3.243796 8 C py
277 2.815026 10 C py 131 2.685947 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395833D-01
MO Center= -4.7D-02, -9.1D-01, 3.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.365045 16 H s 277 4.038126 10 C py
373 -3.436938 17 H s 275 2.869065 10 C s
305 -2.402325 11 C px 306 2.350816 11 C py
74 -2.186510 3 C py 162 2.109469 6 C pz
43 -2.079870 2 C s 383 -2.042449 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405796D-01
MO Center= -5.4D-01, -4.8D-01, 5.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.559639 3 C s 43 -13.158801 2 C s
159 11.671798 6 C s 101 -7.356329 4 C s
74 6.613177 3 C py 130 -6.251885 5 C s
75 5.589590 3 C pz 46 5.251625 2 C pz
161 4.251439 6 C py 220 4.271576 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.455334D-01
MO Center= -5.1D-01, 3.1D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.217661 2 C s 159 -10.533226 6 C s
132 -8.361771 5 C py 73 7.822454 3 C px
104 -7.649165 4 C pz 75 -7.398053 3 C pz
130 -7.312086 5 C s 46 -6.873450 2 C pz
101 6.124798 4 C s 323 6.153196 12 H s
Vector 70 Occ=0.000000D+00 E= 1.492380D-01
MO Center= -3.0D-01, 2.7D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.749238 3 C s 130 -6.409132 5 C s
104 -5.363010 4 C pz 103 -4.996144 4 C py
323 4.939079 12 H s 275 -4.861542 10 C s
101 -4.814109 4 C s 159 4.753139 6 C s
43 -4.075231 2 C s 102 3.999754 4 C px
Vector 71 Occ=0.000000D+00 E= 1.505674D-01
MO Center= 5.0D-01, 1.3D+00, -8.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.059259 2 C s 159 -9.305767 6 C s
103 8.781364 4 C py 333 -8.550897 13 H s
132 -8.497579 5 C py 75 -7.798398 3 C pz
101 7.395976 4 C s 130 -6.750643 5 C s
102 5.966678 4 C px 343 5.697407 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602313D-01
MO Center= 4.5D-02, 5.4D-01, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.467692 14 H s 132 -7.135271 5 C py
162 -5.850590 6 C pz 133 5.802951 5 C pz
72 -5.382195 3 C s 220 4.675755 8 C pz
103 4.495334 4 C py 333 -3.768105 13 H s
353 -3.063693 15 H s 393 -2.957144 19 H s
Vector 73 Occ=0.000000D+00 E= 1.639518D-01
MO Center= 4.5D-01, -2.5D-01, 6.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.983450 2 C s 72 -14.308696 3 C s
159 -13.262583 6 C s 75 -10.730042 3 C pz
101 9.581926 4 C s 130 5.683278 5 C s
133 -4.917748 5 C pz 74 -4.555356 3 C py
307 4.310931 11 C pz 219 -4.121800 8 C py
Vector 74 Occ=0.000000D+00 E= 1.642070D-01
MO Center= -4.4D-01, -1.0D+00, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.242141 3 C s 130 -24.628536 5 C s
104 -11.190822 4 C pz 101 -10.903174 4 C s
74 9.737314 3 C py 43 -9.506245 2 C s
393 -9.028127 19 H s 159 8.921053 6 C s
102 6.999335 4 C px 323 5.589761 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708144D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.466814 3 C s 130 -5.445145 5 C s
103 5.189772 4 C py 43 -4.482490 2 C s
333 -4.322628 13 H s 306 3.777273 11 C py
343 3.464155 14 H s 307 3.441991 11 C pz
132 -3.216249 5 C py 45 2.928309 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810523D-01
MO Center= -4.5D-01, 5.4D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.725331 2 C s 130 -10.207724 5 C s
72 7.276192 3 C s 75 -7.068916 3 C pz
133 -6.382948 5 C pz 102 6.225460 4 C px
333 5.721803 13 H s 104 -5.532500 4 C pz
159 -5.465461 6 C s 103 -4.792809 4 C py
Vector 77 Occ=0.000000D+00 E= 1.823737D-01
MO Center= 5.2D-01, -1.0D+00, -9.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.300535 5 C s 43 -17.964768 2 C s
104 14.726991 4 C pz 72 -13.647835 3 C s
75 11.851773 3 C pz 159 9.684505 6 C s
132 8.350964 5 C py 73 -7.685740 3 C px
102 -7.403872 4 C px 131 -6.422806 5 C px
Vector 78 Occ=0.000000D+00 E= 1.927733D-01
MO Center= 1.7D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.882014 2 C s 72 -17.330112 3 C s
159 -15.146867 6 C s 101 9.102201 4 C s
46 -6.082556 2 C pz 73 5.451440 3 C px
131 5.043310 5 C px 74 -4.605052 3 C py
104 -4.535512 4 C pz 130 4.381089 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977921D-01
MO Center= -8.1D-02, -2.2D-02, 8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.386916 2 C s 75 -10.612144 3 C pz
159 -10.452260 6 C s 130 -10.393434 5 C s
73 10.145556 3 C px 161 -7.887182 6 C py
131 7.443972 5 C px 306 -6.514675 11 C py
133 -6.445088 5 C pz 104 -5.739328 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023351D-01
MO Center= 2.5D-01, 9.9D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.268073 3 C s 130 -37.131853 5 C s
104 -16.777954 4 C pz 101 -13.953469 4 C s
74 11.064412 3 C py 159 9.988858 6 C s
102 9.739712 4 C px 43 -8.374742 2 C s
161 6.728818 6 C py 132 -5.566861 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072343D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.702677 3 C s 130 -31.679538 5 C s
133 -14.391318 5 C pz 219 13.623627 8 C py
74 12.746659 3 C py 75 -12.603730 3 C pz
162 10.539574 6 C pz 104 -10.447074 4 C pz
101 -10.031447 4 C s 275 9.364275 10 C s
Vector 82 Occ=0.000000D+00 E= 2.241337D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.223178 2 C s 159 -16.313910 6 C s
72 -11.647659 3 C s 132 -10.049394 5 C py
219 -8.629997 8 C py 104 -8.502627 4 C pz
46 -7.565625 2 C pz 162 6.152127 6 C pz
101 6.009095 4 C s 102 5.801278 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350876D-01
MO Center= 4.1D-01, -4.1D-01, 3.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.791998 3 C s 219 -12.403586 8 C py
275 -11.476740 10 C s 130 -9.356519 5 C s
73 6.838427 3 C px 220 -5.686873 8 C pz
104 -5.157754 4 C pz 75 -4.800678 3 C pz
213 4.459623 8 C s 217 4.291726 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411642D-01
MO Center= 4.4D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.074783 5 C s 72 47.284634 3 C s
104 -26.286306 4 C pz 75 -24.118077 3 C pz
43 19.080002 2 C s 102 18.471141 4 C px
133 -15.767664 5 C pz 132 -14.152285 5 C py
73 12.684240 3 C px 103 11.430468 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460711D-01
MO Center= 6.2D-02, -1.1D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.629562 3 C s 130 -14.826438 5 C s
101 -14.436992 4 C s 159 13.132105 6 C s
43 -12.099842 2 C s 275 11.359665 10 C s
74 9.893000 3 C py 219 8.540838 8 C py
104 -7.466225 4 C pz 75 7.300067 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.519224D-01
MO Center= 4.7D-01, -5.7D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.377743 5 C s 72 -22.154093 3 C s
104 12.384250 4 C pz 75 11.786540 3 C pz
132 11.001491 5 C py 73 -10.882885 3 C px
219 10.290935 8 C py 43 -9.903997 2 C s
306 -6.958651 11 C py 133 6.908791 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.576168D-01
MO Center= 2.3D-01, 2.4D-01, 4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.099600 3 C s 130 -18.304411 5 C s
104 -11.699786 4 C pz 219 10.778152 8 C py
306 -8.536022 11 C py 101 -7.383909 4 C s
74 7.281006 3 C py 393 -5.853899 19 H s
102 4.770415 4 C px 73 4.697754 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617961D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.813014 2 C s 72 -44.372982 3 C s
159 -40.064734 6 C s 101 25.506781 4 C s
75 -19.893371 3 C pz 74 -16.226785 3 C py
161 -14.822353 6 C py 73 12.128416 3 C px
130 11.265549 5 C s 162 -10.819140 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670887D-01
MO Center= -3.5D-01, 1.6D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.398344 2 C s 159 -39.844509 6 C s
72 -26.810731 3 C s 75 -25.760561 3 C pz
101 22.973421 4 C s 132 -18.582458 5 C py
73 15.166954 3 C px 275 10.427300 10 C s
104 -9.925723 4 C pz 74 -9.677873 3 C py
Vector 90 Occ=0.000000D+00 E= 2.726893D-01
MO Center= -2.9D-01, 5.6D-01, 7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.479500 3 C s 130 -15.666981 5 C s
43 -8.240192 2 C s 133 -7.646135 5 C pz
275 7.404165 10 C s 307 7.201894 11 C pz
162 6.840074 6 C pz 101 -6.722223 4 C s
159 5.850641 6 C s 75 -5.751424 3 C pz
Vector 91 Occ=0.000000D+00 E= 2.770861D-01
MO Center= 7.5D-01, 6.8D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.533970 2 C s 159 -29.534630 6 C s
75 -22.948871 3 C pz 133 -16.282507 5 C pz
73 14.030137 3 C px 101 13.569054 4 C s
130 -13.418261 5 C s 104 -11.642141 4 C pz
131 10.145908 5 C px 161 -8.792176 6 C py
Vector 92 Occ=0.000000D+00 E= 2.873507D-01
MO Center= -2.6D-02, -2.6D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.459666 3 C s 130 -24.588338 5 C s
275 -17.650699 10 C s 104 -13.819286 4 C pz
219 -10.096246 8 C py 102 8.712408 4 C px
132 -7.911730 5 C py 75 -6.967604 3 C pz
133 -6.376121 5 C pz 307 6.184508 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901758D-01
MO Center= -1.6D-01, 3.2D-01, 7.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.717567 2 C s 130 -19.660961 5 C s
75 -15.080482 3 C pz 72 14.079963 3 C s
275 -13.551611 10 C s 132 -12.311698 5 C py
104 -11.999868 4 C pz 159 -10.319839 6 C s
73 9.262590 3 C px 102 7.585781 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935392D-01
MO Center= -4.1D-03, 7.4D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.435363 3 C pz 307 10.372951 11 C pz
72 10.299013 3 C s 219 -10.203697 8 C py
220 -10.184160 8 C pz 130 -8.758528 5 C s
133 -7.605443 5 C pz 73 6.024934 3 C px
162 5.923386 6 C pz 104 -5.696075 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.044811D-01
MO Center= -4.1D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.405820 5 C s 43 -28.442179 2 C s
72 -26.544866 3 C s 104 25.684736 4 C pz
75 22.726548 3 C pz 132 21.424209 5 C py
159 16.735346 6 C s 102 -16.359100 4 C px
73 -13.610740 3 C px 46 9.593014 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136132D-01
MO Center= -3.0D-01, -1.3D+00, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.565875 3 C s 130 -12.319930 5 C s
43 -11.910773 2 C s 159 10.027492 6 C s
101 -8.493863 4 C s 74 7.345268 3 C py
275 5.606554 10 C s 161 4.948870 6 C py
160 -3.810668 6 C px 213 -3.665328 8 C s
Vector 97 Occ=0.000000D+00 E= 3.232441D-01
MO Center= -5.6D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.767631 3 C s 130 -32.076940 5 C s
43 -22.134324 2 C s 159 20.284216 6 C s
101 -17.520422 4 C s 104 -14.578120 4 C pz
74 13.274779 3 C py 161 9.950631 6 C py
102 9.296805 4 C px 219 -6.595498 8 C py
Vector 98 Occ=0.000000D+00 E= 3.289847D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.107742 3 C s 130 -32.546008 5 C s
43 17.270541 2 C s 104 -15.891227 4 C pz
133 -13.437010 5 C pz 75 -13.352898 3 C pz
74 12.747069 3 C py 102 9.973810 4 C px
73 8.257654 3 C px 131 7.973535 5 C px
Vector 99 Occ=0.000000D+00 E= 3.389235D-01
MO Center= 4.0D-01, 4.0D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.681655 5 C s 72 7.924563 3 C s
246 6.043096 9 O s 161 5.695242 6 C py
132 -5.621737 5 C py 104 -5.386267 4 C pz
343 5.346925 14 H s 101 -5.280639 4 C s
126 -5.124682 5 C s 219 -5.058036 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486448D-01
MO Center= 4.4D-01, -3.9D-01, -9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.207650 2 C s 159 -16.888413 6 C s
72 -16.384362 3 C s 74 -13.464303 3 C py
219 -11.758217 8 C py 132 -10.615353 5 C py
101 10.441588 4 C s 306 9.721909 11 C py
75 -6.308444 3 C pz 103 5.746581 4 C py
Vector 101 Occ=0.000000D+00 E= 3.577349D-01
MO Center= 5.8D-01, -2.1D-01, -1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.520475 3 C s 43 21.170941 2 C s
159 -18.244157 6 C s 75 -11.522222 3 C pz
103 -11.531898 4 C py 101 11.004553 4 C s
161 -10.220573 6 C py 130 8.435895 5 C s
246 -8.454094 9 O s 73 7.366757 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596665D-01
MO Center= -4.4D-01, 6.2D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.744869 3 C s 130 -22.748493 5 C s
159 21.417491 6 C s 43 -18.743256 2 C s
74 18.274035 3 C py 101 -15.875534 4 C s
306 -10.553402 11 C py 104 -8.271010 4 C pz
275 7.695784 10 C s 393 -6.654057 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634254D-01
MO Center= 1.1D-01, 2.5D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.741921 2 C s 130 -11.871819 5 C s
104 -9.309286 4 C pz 132 -7.876988 5 C py
159 -7.770140 6 C s 75 -7.475772 3 C pz
102 6.091318 4 C px 72 5.339093 3 C s
103 5.250112 4 C py 188 -4.557926 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662956D-01
MO Center= -3.2D-02, 1.5D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.280017 2 C s 159 -20.640574 6 C s
75 -12.690688 3 C pz 162 -10.013789 6 C pz
104 -9.760535 4 C pz 72 -9.021081 3 C s
130 -8.513795 5 C s 101 8.329235 4 C s
73 7.941131 3 C px 161 -7.855400 6 C py
Vector 105 Occ=0.000000D+00 E= 3.812721D-01
MO Center= 8.4D-02, 1.3D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.882376 3 C s 130 -21.948077 5 C s
43 10.135731 2 C s 104 -8.923659 4 C pz
132 -8.067615 5 C py 74 8.026247 3 C py
75 -7.356801 3 C pz 188 7.187581 7 O s
14 -5.980266 1 O s 102 5.963298 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864186D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.126949 3 C s 130 -10.825842 5 C s
104 -5.762952 4 C pz 68 4.907515 3 C s
103 4.223140 4 C py 75 -3.883958 3 C pz
102 3.644199 4 C px 300 -3.443409 11 C s
275 -3.159831 10 C s 132 -2.980516 5 C py
Vector 107 Occ=0.000000D+00 E= 3.929123D-01
MO Center= 3.3D-01, -4.1D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.366194 3 C s 159 23.088766 6 C s
43 -22.867866 2 C s 101 -16.082594 4 C s
130 -14.159649 5 C s 74 13.427806 3 C py
219 9.535788 8 C py 275 9.432754 10 C s
75 8.514599 3 C pz 306 -6.977449 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292171D-01
MO Center= -2.3D-01, -5.5D-01, -8.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.917300 5 C s 72 -12.120214 3 C s
75 11.890720 3 C pz 43 -10.609422 2 C s
104 8.204668 4 C pz 159 8.097331 6 C s
73 -7.254229 3 C px 133 6.618198 5 C pz
300 6.277884 11 C s 102 -5.371079 4 C px
Vector 109 Occ=0.000000D+00 E= 4.383592D-01
MO Center= -2.9D-02, -8.2D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.335475 2 C s 159 -7.433838 6 C s
72 -6.446821 3 C s 306 -4.803601 11 C py
39 -4.585705 2 C s 300 4.482519 11 C s
75 -4.398995 3 C pz 219 3.871676 8 C py
188 3.583462 7 O s 352 -3.289989 15 H s
Vector 110 Occ=0.000000D+00 E= 4.479564D-01
MO Center= 3.2D-01, -1.9D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.150174 2 C s 159 -28.189417 6 C s
75 -20.964455 3 C pz 101 15.188998 4 C s
72 -13.636609 3 C s 73 12.393375 3 C px
74 -10.181338 3 C py 188 8.946995 7 O s
132 -8.688859 5 C py 133 -8.369793 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606923D-01
MO Center= 4.0D-02, 1.2D+00, 3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.193850 5 C s 72 -12.309552 3 C s
75 7.416004 3 C pz 104 5.817989 4 C pz
132 4.630766 5 C py 213 4.546252 8 C s
14 -4.463654 1 O s 73 -4.459017 3 C px
219 -4.343227 8 C py 275 -4.268522 10 C s
Vector 112 Occ=0.000000D+00 E= 4.664863D-01
MO Center= 7.8D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.276405 2 C s 300 6.792191 11 C s
159 -5.958550 6 C s 155 -5.335096 6 C s
188 5.332450 7 O s 97 -4.529569 4 C s
162 4.507135 6 C pz 213 -4.103942 8 C s
130 -3.551282 5 C s 75 -3.213933 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803453D-01
MO Center= -5.0D-01, 9.4D-01, 6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.492157 3 C s 43 -15.926234 2 C s
159 13.066489 6 C s 130 -10.174454 5 C s
39 -7.439659 2 C s 101 -7.145185 4 C s
14 5.343567 1 O s 126 5.151937 5 C s
188 -4.952677 7 O s 74 4.899972 3 C py
Vector 114 Occ=0.000000D+00 E= 4.843188D-01
MO Center= 1.2D-01, 6.3D-01, -1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.027352 2 C s 219 -4.536915 8 C py
300 4.296902 11 C s 126 4.203292 5 C s
97 -3.983405 4 C s 75 -3.839702 3 C pz
271 -3.312431 10 C s 159 -3.205010 6 C s
275 -3.150418 10 C s 220 -2.970493 8 C pz
Vector 115 Occ=0.000000D+00 E= 5.044933D-01
MO Center= -2.2D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.633781 4 C s 75 12.447772 3 C pz
130 12.054932 5 C s 43 -9.715109 2 C s
126 -8.281871 5 C s 159 8.164429 6 C s
73 -7.869686 3 C px 132 7.308797 5 C py
300 6.920415 11 C s 72 -5.998498 3 C s
center of mass
--------------
x = 0.06107154 y = 0.06935717 z = 0.08809653
moments of inertia (a.u.)
------------------
2952.020662562035 381.992564388335 676.676026423670
381.992564388335 1630.435376987856 -893.837316268560
676.676026423670 -893.837316268560 2142.461737214800
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.632166 -2.628843 -2.628843 5.889852
1 0 1 0 -0.869889 -0.684553 -0.684553 0.499217
1 0 0 1 -1.521834 -1.905876 -1.905876 2.289919
2 2 0 0 -47.723382 -135.889116 -135.889116 224.054851
2 1 1 0 5.456774 98.360861 98.360861 -191.264947
2 1 0 1 -1.864471 181.164683 181.164683 -364.193838
2 0 2 0 -51.888223 -500.396104 -500.396104 948.903985
2 0 1 1 -6.301195 -239.552755 -239.552755 472.804316
2 0 0 2 -46.144847 -355.726721 -355.726721 665.308596
Line search:
step= 1.00 grad=-2.3D-06 hess= 3.1D-07 energy= -535.491366 mode=accept
new step= 1.00 predicted energy= -535.491366
--------
Step 23
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33506868 2.73793809 2.51091112
2 C 6.0000 -1.22235828 1.55764535 2.26140212
3 C 6.0000 -0.52189965 1.00510217 1.08928431
4 C 6.0000 0.08670917 1.84179077 0.14990823
5 C 6.0000 0.74041256 1.28044028 -0.92785114
6 C 6.0000 0.80721792 -0.10596383 -1.09974127
7 O 8.0000 1.50208330 -0.65078804 -2.14433235
8 C 6.0000 0.17560846 -0.95738849 -0.17617107
9 O 8.0000 0.16891406 -2.32032563 -0.20421946
10 C 6.0000 0.25569037 -3.04282411 -1.43769860
11 C 6.0000 -0.47122631 -0.37540944 0.91007077
12 H 1.0000 -1.66247400 0.79748072 2.93699919
13 H 1.0000 0.04192327 2.91255936 0.28385189
14 H 1.0000 1.23090829 1.91403182 -1.65817451
15 H 1.0000 1.86761841 0.05646573 -2.68463291
16 H 1.0000 0.01882373 -4.07074588 -1.17744809
17 H 1.0000 1.25105179 -2.98925368 -1.86844881
18 H 1.0000 -0.47543156 -2.67315784 -2.15776750
19 H 1.0000 -0.94399935 -1.03815773 1.62329894
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3665214388
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.8898515613 0.4992166568 2.2899186448
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28029E-07
Largest S eigenvalue : 8.42008E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.28D-07 1.60D-06 3.55D-06 6.01D-06 8.42D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1382.3
Time prior to 1st pass: 1382.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913662374 -1.12D+03 1.36D-06 1.14D-07 1387.3
d= 0,ls=0.0,diis 2 -535.4913661902 4.72D-08 9.46D-07 6.08D-07 1392.2
Total DFT energy = -535.491366190225
One electron energy = -1881.067038129203
Coulomb energy = 836.447205588423
Exchange-Corr. energy = -72.238055088270
Nuclear repulsion energy = 581.366521438826
Numeric. integr. density = 79.999989339936
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019331D+01
MO Center= -2.7D-01, 1.4D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.428874 3 C s 88 -0.365999 4 C s
60 0.343451 3 C s 89 -0.293149 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097637D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466943 7 O s 184 0.319866 7 O s
238 0.182683 9 O s 176 -0.158462 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071012D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469722 9 O s 242 0.325501 9 O s
180 -0.200976 7 O s 184 -0.163372 7 O s
213 0.158574 8 C s 234 -0.158622 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046805D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483219 1 O s 10 0.315312 1 O s
35 0.215120 2 C s 2 -0.164865 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780668D-01
MO Center= 8.3D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221763 3 C s 296 0.216808 11 C s
93 0.209565 4 C s 122 0.198394 5 C s
151 0.173755 6 C s 209 0.172753 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804819D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260571 8 C s 93 0.236976 4 C s
122 0.201571 5 C s 267 0.192915 10 C s
296 -0.176554 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783774D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270477 3 C s 151 -0.249644 6 C s
122 -0.211298 5 C s 296 0.176622 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111956D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332311 10 C s 93 -0.170294 4 C s
151 0.156882 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671705D-01
MO Center= 6.8D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218345 11 C s 35 0.201525 2 C s
151 0.174341 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445700D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229596 4 C s 35 -0.188896 2 C s
122 -0.188086 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805206D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223819 2 C s 209 0.171504 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745806D-01
MO Center= 6.8D-01, -4.8D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194552 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342923D-01
MO Center= -9.2D-02, 8.5D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121712 9 O py 38 0.120300 2 C pz
321 0.111050 12 H s 96 -0.109555 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088134D-01
MO Center= -1.5D-02, -5.1D-01, 6.1D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163145 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911845D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191797 3 C s 130 -0.154845 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815444D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181300 9 O px 268 0.180894 10 C px
243 0.156759 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594477D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139136 6 C s 299 0.137604 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501623D-01
MO Center= -1.1D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127428 7 O py 298 0.119711 11 C py
8 0.118196 1 O py 391 -0.115892 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449146D-01
MO Center= 4.1D-02, -7.3D-01, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.141736 10 C py
Vector 30 Occ=2.000000D+00 E=-4.342846D-01
MO Center= 4.8D-01, -3.6D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192872 7 O px 185 0.168663 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216316D-01
MO Center= -8.0D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190929 1 O py 72 -0.180376 3 C s
182 -0.164344 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065760D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219141 1 O px 36 0.188302 2 C px
11 0.181992 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957476D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194077 7 O py 186 0.159891 7 O py
96 -0.150966 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857204D-01
MO Center= 5.1D-03, 2.3D-01, 1.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183605 4 C py 66 -0.154791 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703487D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.147014 7 O px 185 0.136573 7 O px
239 -0.132634 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437291D-01
MO Center= 1.2D-01, -6.4D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189780 9 O pz 245 0.175911 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.267033D-01
MO Center= 2.1D-01, -1.1D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252620 9 O px 243 0.238657 9 O px
235 0.173983 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660913D-01
MO Center= 7.4D-02, 4.8D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189026 5 C px 297 -0.178831 11 C px
127 0.167356 5 C px 301 -0.156386 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620114D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325157 1 O pz 13 0.302882 1 O pz
5 0.225140 1 O pz 43 0.204365 2 C s
7 -0.180111 1 O px 11 -0.167867 1 O px
322 -0.164671 12 H s
Vector 40 Occ=2.000000D+00 E=-2.357978D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207421 9 O px 243 0.203687 9 O px
210 -0.161999 8 C px 214 -0.157421 8 C px
Vector 41 Occ=0.000000D+00 E=-6.737746D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274443 2 C px 156 0.208642 6 C px
11 -0.201645 1 O px 36 0.202438 2 C px
102 -0.188551 4 C px 7 -0.186249 1 O px
73 0.185099 3 C px 42 0.166940 2 C pz
152 0.156462 6 C px 158 0.153148 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.004432D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.526073 8 C py 305 -0.477034 11 C px
275 0.464326 10 C s 131 -0.428866 5 C px
220 0.424862 8 C pz 102 0.340461 4 C px
218 0.341726 8 C px 307 -0.315255 11 C pz
133 -0.303536 5 C pz 127 -0.280390 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471261D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718721 14 H s 275 -1.555915 10 C s
43 -1.105234 2 C s 353 1.088927 15 H s
133 1.075426 5 C pz 75 0.914634 3 C pz
131 -0.781061 5 C px 219 -0.697289 8 C py
383 0.574315 18 H s 132 -0.566070 5 C py
Vector 44 Occ=0.000000D+00 E=-3.140512D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.223950 10 C s 43 1.854835 2 C s
393 -1.615607 19 H s 383 -1.485838 18 H s
363 -1.387913 16 H s 130 -1.378111 5 C s
343 1.128336 14 H s 75 -1.078192 3 C pz
306 -1.053223 11 C py 307 1.047267 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.512797D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.497016 3 C s 343 -2.389804 14 H s
43 2.348710 2 C s 133 -2.058315 5 C pz
393 -2.001479 19 H s 323 -1.959520 12 H s
75 -1.686660 3 C pz 130 -1.413637 5 C s
306 -1.380894 11 C py 131 1.352139 5 C px
Vector 46 Occ=0.000000D+00 E= 1.496287D-02
MO Center= -7.4D-04, 3.2D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.267895 5 C s 275 2.242151 10 C s
333 -2.214085 13 H s 393 2.083573 19 H s
43 -1.898730 2 C s 343 -1.678007 14 H s
72 -1.632525 3 C s 306 1.553039 11 C py
103 1.477185 4 C py 383 -1.239372 18 H s
Vector 47 Occ=0.000000D+00 E= 2.311465D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.488858 3 C s 130 -2.398443 5 C s
383 -2.388067 18 H s 363 2.155585 16 H s
275 -1.715415 10 C s 373 1.556905 17 H s
219 -1.215110 8 C py 75 -1.149462 3 C pz
102 0.951294 4 C px 104 -0.899379 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.729940D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.511499 3 C s 130 -5.267204 5 C s
323 2.878327 12 H s 43 -2.484550 2 C s
104 -2.447744 4 C pz 101 -2.187195 4 C s
162 1.824605 6 C pz 393 -1.798507 19 H s
74 1.418840 3 C py 159 1.410330 6 C s
Vector 49 Occ=0.000000D+00 E= 2.923422D-02
MO Center= 1.7D-01, -9.1D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.135008 5 C s 363 2.987213 16 H s
43 2.962930 2 C s 333 -2.721256 13 H s
103 2.700549 4 C py 275 2.600974 10 C s
159 -2.315342 6 C s 277 1.927863 10 C py
393 1.817612 19 H s 373 -1.789347 17 H s
Vector 50 Occ=0.000000D+00 E= 3.755823D-02
MO Center= -5.6D-02, -6.6D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.154526 2 C s 383 2.368738 18 H s
159 -2.350666 6 C s 75 -2.011088 3 C pz
373 -1.992726 17 H s 333 -1.731894 13 H s
72 -1.527968 3 C s 101 1.453099 4 C s
132 -1.225728 5 C py 103 1.208353 4 C py
Vector 51 Occ=0.000000D+00 E= 4.839448D-02
MO Center= -8.2D-02, -2.1D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.099537 3 C s 343 -3.609042 14 H s
393 -3.436282 19 H s 130 -3.254934 5 C s
363 3.184351 16 H s 373 -2.760620 17 H s
333 2.739287 13 H s 133 -2.451553 5 C pz
307 2.105830 11 C pz 103 -2.043348 4 C py
Vector 52 Occ=0.000000D+00 E= 5.668912D-02
MO Center= 1.0D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.103173 14 H s 333 -4.249287 13 H s
132 -3.729302 5 C py 219 -3.009430 8 C py
101 2.746241 4 C s 393 -2.746241 19 H s
103 2.729957 4 C py 323 2.674129 12 H s
74 -2.212418 3 C py 353 -2.176912 15 H s
Vector 53 Occ=0.000000D+00 E= 6.018360D-02
MO Center= -1.6D-02, 3.7D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.840824 3 C s 130 -4.534966 5 C s
343 3.167988 14 H s 393 -2.954573 19 H s
104 -2.378426 4 C pz 333 -2.378841 13 H s
323 2.215304 12 H s 73 2.179789 3 C px
373 2.029898 17 H s 103 2.002078 4 C py
Vector 54 Occ=0.000000D+00 E= 6.683572D-02
MO Center= 5.3D-01, -7.8D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.347258 3 C s 43 -8.146246 2 C s
130 -6.217419 5 C s 101 -5.820015 4 C s
159 5.720295 6 C s 74 3.633991 3 C py
161 2.393232 6 C py 275 2.231991 10 C s
73 -1.944690 3 C px 46 1.837742 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.107341D-02
MO Center= -8.2D-01, 4.9D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.565750 3 C s 130 -8.457372 5 C s
101 -3.512138 4 C s 43 -3.249414 2 C s
104 -2.854134 4 C pz 75 -2.723720 3 C pz
159 2.398054 6 C s 307 2.358073 11 C pz
393 -2.321916 19 H s 74 2.214691 3 C py
Vector 56 Occ=0.000000D+00 E= 8.432944D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.239234 2 C s 75 -11.027794 3 C pz
159 -9.546625 6 C s 133 -8.569097 5 C pz
73 6.967722 3 C px 101 6.211789 4 C s
343 -5.648524 14 H s 131 5.524701 5 C px
130 -5.003601 5 C s 161 -4.424992 6 C py
Vector 57 Occ=0.000000D+00 E= 8.664858D-02
MO Center= -6.5D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.814775 2 C s 159 -8.895166 6 C s
101 6.502930 4 C s 75 -5.538781 3 C pz
72 -4.757190 3 C s 74 -3.982925 3 C py
333 -3.939933 13 H s 132 -3.876254 5 C py
133 -3.467632 5 C pz 103 3.019082 4 C py
Vector 58 Occ=0.000000D+00 E= 9.592739D-02
MO Center= -2.7D-01, -9.1D-01, 2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.716612 2 C s 219 6.478162 8 C py
306 -4.210990 11 C py 275 3.892699 10 C s
75 -3.712150 3 C pz 373 3.596545 17 H s
133 -3.412233 5 C pz 383 -3.252916 18 H s
393 -3.175568 19 H s 130 -2.962814 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011043D-01
MO Center= 3.7D-01, -3.7D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.721803 2 C s 219 5.321269 8 C py
159 -3.357528 6 C s 306 -3.114178 11 C py
275 3.069931 10 C s 131 2.929921 5 C px
343 -2.888167 14 H s 160 -2.824473 6 C px
133 -2.629182 5 C pz 75 -2.408162 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055193D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.091964 2 C s 75 -9.489783 3 C pz
159 -9.125434 6 C s 133 -7.439662 5 C pz
275 -7.430123 10 C s 393 -6.534667 19 H s
130 -6.256645 5 C s 73 5.742969 3 C px
162 5.166249 6 C pz 101 5.083134 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122848D-01
MO Center= 5.9D-01, 1.0D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.065581 2 C s 72 -13.513962 3 C s
159 -12.542779 6 C s 132 -6.244070 5 C py
343 5.771581 14 H s 101 5.493721 4 C s
46 -4.655514 2 C pz 75 -4.668835 3 C pz
74 -4.244932 3 C py 161 -4.051445 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142452D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.916369 3 C s 275 8.883648 10 C s
307 6.242923 11 C pz 393 -6.176042 19 H s
130 -5.328693 5 C s 306 -4.749255 11 C py
305 -4.395300 11 C px 323 -3.791774 12 H s
75 -3.308408 3 C pz 74 3.037698 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188673D-01
MO Center= 4.0D-01, 6.0D-01, -9.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.977015 3 C s 130 -10.218534 5 C s
159 7.495642 6 C s 275 6.945549 10 C s
43 -6.317224 2 C s 101 -5.786669 4 C s
74 5.599399 3 C py 104 -3.811853 4 C pz
103 3.507967 4 C py 343 -3.360694 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259768D-01
MO Center= -9.8D-03, -1.7D+00, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.388710 3 C s 43 -14.879936 2 C s
130 -14.622923 5 C s 159 12.159333 6 C s
275 -12.182769 10 C s 219 -8.682941 8 C py
101 -7.389953 4 C s 162 5.911566 6 C pz
74 5.624708 3 C py 307 4.904088 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280440D-01
MO Center= -2.8D-01, -8.9D-01, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.730800 2 C s 159 -9.278214 6 C s
72 -6.183862 3 C s 275 -5.589723 10 C s
101 5.073352 4 C s 75 -4.767346 3 C pz
219 4.300949 8 C py 73 4.224896 3 C px
306 -4.210675 11 C py 161 -3.734332 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314767D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.904076 3 C s 130 -6.521117 5 C s
43 4.472887 2 C s 323 -3.945839 12 H s
104 -3.804138 4 C pz 363 3.400709 16 H s
74 3.284134 3 C py 219 3.243569 8 C py
277 2.814978 10 C py 131 2.685750 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395830D-01
MO Center= -4.7D-02, -9.1D-01, 3.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.364782 16 H s 277 4.038003 10 C py
373 -3.436988 17 H s 275 2.869206 10 C s
305 -2.402129 11 C px 306 2.351076 11 C py
74 -2.186409 3 C py 162 2.109017 6 C pz
43 -2.081636 2 C s 383 -2.042145 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405796D-01
MO Center= -5.4D-01, -4.8D-01, 5.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.557963 3 C s 43 -13.157890 2 C s
159 11.670932 6 C s 101 -7.355637 4 C s
74 6.612813 3 C py 130 -6.250933 5 C s
75 5.589377 3 C pz 46 5.251290 2 C pz
161 4.251281 6 C py 220 4.271520 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.455321D-01
MO Center= -5.1D-01, 3.1D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.215016 2 C s 159 -10.531294 6 C s
132 -8.360629 5 C py 73 7.822192 3 C px
104 -7.650364 4 C pz 75 -7.397433 3 C pz
130 -7.313720 5 C s 46 -6.873966 2 C pz
323 6.154997 12 H s 101 6.122676 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492372D-01
MO Center= -2.9D-01, 2.7D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.752276 3 C s 130 -6.409760 5 C s
104 -5.362190 4 C pz 103 -4.996219 4 C py
323 4.937690 12 H s 275 -4.861505 10 C s
101 -4.815815 4 C s 159 4.755906 6 C s
43 -4.078673 2 C s 102 4.000096 4 C px
Vector 71 Occ=0.000000D+00 E= 1.505669D-01
MO Center= 5.0D-01, 1.3D+00, -8.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.060944 2 C s 159 -9.306912 6 C s
103 8.782348 4 C py 333 -8.551752 13 H s
132 -8.498868 5 C py 75 -7.798980 3 C pz
101 7.396621 4 C s 130 -6.751466 5 C s
102 5.966652 4 C px 343 5.698054 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602312D-01
MO Center= 4.5D-02, 5.4D-01, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.467295 14 H s 132 -7.135922 5 C py
162 -5.849615 6 C pz 133 5.801761 5 C pz
72 -5.381918 3 C s 220 4.675575 8 C pz
103 4.495108 4 C py 333 -3.767896 13 H s
353 -3.063419 15 H s 393 -2.958571 19 H s
Vector 73 Occ=0.000000D+00 E= 1.639511D-01
MO Center= 4.5D-01, -2.5D-01, 6.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.990349 2 C s 72 -14.332230 3 C s
159 -13.269044 6 C s 75 -10.727729 3 C pz
101 9.589816 4 C s 130 5.701708 5 C s
133 -4.916582 5 C pz 74 -4.562401 3 C py
307 4.307050 11 C pz 219 -4.122657 8 C py
Vector 74 Occ=0.000000D+00 E= 1.642056D-01
MO Center= -4.4D-01, -1.0D+00, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.230239 3 C s 130 -24.622206 5 C s
104 -11.188481 4 C pz 101 -10.896176 4 C s
74 9.734412 3 C py 43 -9.495182 2 C s
393 -9.030343 19 H s 159 8.911507 6 C s
102 6.999914 4 C px 323 5.590696 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708133D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.470340 3 C s 130 -5.447939 5 C s
103 5.189674 4 C py 43 -4.482750 2 C s
333 -4.322282 13 H s 306 3.776915 11 C py
343 3.464087 14 H s 307 3.442523 11 C pz
132 -3.216606 5 C py 45 2.928095 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810512D-01
MO Center= -4.5D-01, 5.4D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.727757 2 C s 130 -10.209513 5 C s
72 7.276978 3 C s 75 -7.070184 3 C pz
133 -6.384036 5 C pz 102 6.226091 4 C px
333 5.722150 13 H s 104 -5.533704 4 C pz
159 -5.466782 6 C s 103 -4.793055 4 C py
Vector 77 Occ=0.000000D+00 E= 1.823742D-01
MO Center= 5.2D-01, -1.0D+00, -9.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.300706 5 C s 43 -17.961064 2 C s
104 14.726630 4 C pz 72 -13.649828 3 C s
75 11.850420 3 C pz 159 9.682190 6 C s
132 8.350605 5 C py 73 -7.685126 3 C px
102 -7.403488 4 C px 131 -6.422404 5 C px
Vector 78 Occ=0.000000D+00 E= 1.927733D-01
MO Center= 1.7D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.882880 2 C s 72 -17.333130 3 C s
159 -15.147804 6 C s 101 9.103349 4 C s
46 -6.082858 2 C pz 73 5.451188 3 C px
131 5.043027 5 C px 74 -4.606243 3 C py
104 -4.535018 4 C pz 130 4.383339 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977908D-01
MO Center= -8.1D-02, -2.1D-02, 8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.389731 2 C s 75 -10.612832 3 C pz
159 -10.454452 6 C s 130 -10.391692 5 C s
73 10.145777 3 C px 161 -7.887967 6 C py
131 7.444143 5 C px 306 -6.515041 11 C py
133 -6.445361 5 C pz 104 -5.738951 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023349D-01
MO Center= 2.5D-01, 9.9D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.270766 3 C s 130 -37.134032 5 C s
104 -16.778317 4 C pz 101 -13.954275 4 C s
74 11.066005 3 C py 159 9.989199 6 C s
102 9.739877 4 C px 43 -8.374619 2 C s
161 6.728463 6 C py 132 -5.566347 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072349D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.697427 3 C s 130 -31.675739 5 C s
133 -14.390970 5 C pz 219 13.624633 8 C py
74 12.745409 3 C py 75 -12.603207 3 C pz
162 10.539015 6 C pz 104 -10.445523 4 C pz
101 -10.029952 4 C s 275 9.365033 10 C s
Vector 82 Occ=0.000000D+00 E= 2.241328D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.220786 2 C s 159 -16.312488 6 C s
72 -11.647275 3 C s 132 -10.048675 5 C py
219 -8.629869 8 C py 104 -8.501829 4 C pz
46 -7.565096 2 C pz 162 6.152322 6 C pz
101 6.008195 4 C s 102 5.800932 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350873D-01
MO Center= 4.1D-01, -4.1D-01, 3.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.797191 3 C s 219 -12.402876 8 C py
275 -11.475744 10 C s 130 -9.361263 5 C s
73 6.838809 3 C px 220 -5.687050 8 C pz
104 -5.159922 4 C pz 75 -4.801696 3 C pz
213 4.459681 8 C s 217 4.291479 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411626D-01
MO Center= 4.4D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.078067 5 C s 72 47.288896 3 C s
104 -26.288259 4 C pz 75 -24.117257 3 C pz
43 19.078262 2 C s 102 18.472323 4 C px
133 -15.767348 5 C pz 132 -14.152633 5 C py
73 12.683796 3 C px 103 11.430493 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460708D-01
MO Center= 6.2D-02, -1.1D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.626990 3 C s 130 -14.824796 5 C s
101 -14.436452 4 C s 159 13.131303 6 C s
43 -12.099219 2 C s 275 11.360021 10 C s
74 9.892320 3 C py 219 8.540826 8 C py
104 -7.465459 4 C pz 75 7.300550 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.519227D-01
MO Center= 4.7D-01, -5.7D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.374710 5 C s 72 -22.147986 3 C s
104 12.383508 4 C pz 75 11.788459 3 C pz
132 11.001306 5 C py 73 -10.884313 3 C px
219 10.291148 8 C py 43 -9.909098 2 C s
306 -6.958934 11 C py 133 6.909539 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.576173D-01
MO Center= 2.3D-01, 2.4D-01, 4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.098905 3 C s 130 -18.302067 5 C s
104 -11.698418 4 C pz 219 10.778183 8 C py
306 -8.536497 11 C py 101 -7.384963 4 C s
74 7.281514 3 C py 393 -5.854525 19 H s
102 4.769727 4 C px 73 4.696014 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617954D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.804689 2 C s 72 -44.370382 3 C s
159 -40.058807 6 C s 101 25.503685 4 C s
75 -19.889205 3 C pz 74 -16.225377 3 C py
161 -14.821581 6 C py 73 12.125866 3 C px
130 11.267563 5 C s 162 -10.819328 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670869D-01
MO Center= -3.5D-01, 1.6D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.404537 2 C s 159 -39.849100 6 C s
72 -26.815268 3 C s 75 -25.762680 3 C pz
101 22.976414 4 C s 132 -18.584222 5 C py
73 15.168206 3 C px 275 10.425157 10 C s
104 -9.926222 4 C pz 74 -9.679687 3 C py
Vector 90 Occ=0.000000D+00 E= 2.726895D-01
MO Center= -2.9D-01, 5.6D-01, 7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.476589 3 C s 130 -15.665722 5 C s
43 -8.238213 2 C s 133 -7.644939 5 C pz
275 7.404746 10 C s 307 7.203273 11 C pz
162 6.840181 6 C pz 101 -6.720633 4 C s
159 5.849068 6 C s 75 -5.752000 3 C pz
Vector 91 Occ=0.000000D+00 E= 2.770864D-01
MO Center= 7.5D-01, 6.8D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.536270 2 C s 159 -29.536468 6 C s
75 -22.949791 3 C pz 133 -16.282832 5 C pz
73 14.030708 3 C px 101 13.570167 4 C s
130 -13.417186 5 C s 104 -11.641752 4 C pz
131 10.146170 5 C px 161 -8.793035 6 C py
Vector 92 Occ=0.000000D+00 E= 2.873510D-01
MO Center= -2.6D-02, -2.6D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.460954 3 C s 130 -24.589407 5 C s
275 -17.652876 10 C s 104 -13.819832 4 C pz
219 -10.097876 8 C py 102 8.712791 4 C px
132 -7.912352 5 C py 75 -6.968683 3 C pz
133 -6.377006 5 C pz 307 6.184692 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901763D-01
MO Center= -1.6D-01, 3.2D-01, 7.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.719654 2 C s 130 -19.657820 5 C s
75 -15.080072 3 C pz 72 14.074328 3 C s
275 -13.549709 10 C s 132 -12.311357 5 C py
104 -11.998509 4 C pz 159 -10.321679 6 C s
73 9.262353 3 C px 102 7.584862 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935404D-01
MO Center= -4.1D-03, 7.4D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.435957 3 C pz 307 10.372863 11 C pz
72 10.299566 3 C s 219 -10.203420 8 C py
220 -10.184075 8 C pz 130 -8.759709 5 C s
133 -7.605778 5 C pz 73 6.025313 3 C px
162 5.923300 6 C pz 104 -5.696906 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.044792D-01
MO Center= -4.1D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.404013 5 C s 43 -28.444548 2 C s
72 -26.541527 3 C s 104 25.683927 4 C pz
75 22.727048 3 C pz 132 21.424005 5 C py
159 16.737009 6 C s 102 -16.358547 4 C px
73 -13.611121 3 C px 46 9.593159 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136133D-01
MO Center= -3.0D-01, -1.3D+00, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.568549 3 C s 130 -12.324135 5 C s
43 -11.907816 2 C s 159 10.025684 6 C s
101 -8.493775 4 C s 74 7.345609 3 C py
275 5.606162 10 C s 161 4.949119 6 C py
160 -3.810788 6 C px 213 -3.665461 8 C s
Vector 97 Occ=0.000000D+00 E= 3.232440D-01
MO Center= -5.6D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.768535 3 C s 130 -32.079387 5 C s
43 -22.131887 2 C s 159 20.282505 6 C s
101 -17.519965 4 C s 104 -14.579753 4 C pz
74 13.274545 3 C py 161 9.950796 6 C py
102 9.297884 4 C px 219 -6.595840 8 C py
Vector 98 Occ=0.000000D+00 E= 3.289850D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.105426 3 C s 130 -32.543900 5 C s
43 17.270148 2 C s 104 -15.890166 4 C pz
133 -13.436811 5 C pz 75 -13.352362 3 C pz
74 12.746631 3 C py 102 9.973143 4 C px
73 8.257311 3 C px 131 7.973383 5 C px
Vector 99 Occ=0.000000D+00 E= 3.389222D-01
MO Center= 4.0D-01, 4.1D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.679733 5 C s 72 7.918775 3 C s
246 6.042624 9 O s 161 5.694276 6 C py
132 -5.623354 5 C py 104 -5.386403 4 C pz
343 5.347731 14 H s 101 -5.277786 4 C s
126 -5.124539 5 C s 219 -5.059045 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486447D-01
MO Center= 4.4D-01, -3.9D-01, -9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.211352 2 C s 159 -16.891328 6 C s
72 -16.389290 3 C s 74 -13.466046 3 C py
219 -11.758098 8 C py 132 -10.615354 5 C py
101 10.443860 4 C s 306 9.722649 11 C py
75 -6.309170 3 C pz 103 5.747090 4 C py
Vector 101 Occ=0.000000D+00 E= 3.577354D-01
MO Center= 5.8D-01, -2.1D-01, -1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.509634 3 C s 43 21.165299 2 C s
159 -18.237981 6 C s 75 -11.520932 3 C pz
103 -11.532655 4 C py 101 11.000423 4 C s
161 -10.219384 6 C py 130 8.430690 5 C s
246 -8.454924 9 O s 73 7.366130 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596659D-01
MO Center= -4.4D-01, 6.1D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.747203 3 C s 130 -22.747321 5 C s
159 21.422324 6 C s 43 -18.750406 2 C s
74 18.275560 3 C py 101 -15.878303 4 C s
306 -10.551826 11 C py 104 -8.269110 4 C pz
275 7.697291 10 C s 393 -6.652357 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634270D-01
MO Center= 1.1D-01, 2.5D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.729532 2 C s 130 -11.875982 5 C s
104 -9.309171 4 C pz 132 -7.874656 5 C py
159 -7.759335 6 C s 75 -7.471683 3 C pz
102 6.091262 4 C px 72 5.352800 3 C s
103 5.249958 4 C py 188 -4.558749 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662955D-01
MO Center= -3.2D-02, 1.5D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.283302 2 C s 159 -20.642338 6 C s
75 -12.692756 3 C pz 162 -10.013968 6 C pz
104 -9.762880 4 C pz 72 -9.018502 3 C s
130 -8.517648 5 C s 101 8.329713 4 C s
73 7.942343 3 C px 161 -7.855641 6 C py
Vector 105 Occ=0.000000D+00 E= 3.812715D-01
MO Center= 8.4D-02, 1.3D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.883944 3 C s 130 -21.947313 5 C s
43 10.131865 2 C s 104 -8.922472 4 C pz
74 8.027243 3 C py 132 -8.066199 5 C py
75 -7.354908 3 C pz 188 7.187549 7 O s
14 -5.980755 1 O s 102 5.962587 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864165D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.128270 3 C s 130 -10.829894 5 C s
104 -5.765225 4 C pz 68 4.907169 3 C s
103 4.224235 4 C py 75 -3.886855 3 C pz
102 3.645698 4 C px 300 -3.443791 11 C s
275 -3.161017 10 C s 132 -2.983463 5 C py
Vector 107 Occ=0.000000D+00 E= 3.929114D-01
MO Center= 3.3D-01, -4.1D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.367597 3 C s 159 23.089898 6 C s
43 -22.869374 2 C s 101 -16.083197 4 C s
130 -14.160043 5 C s 74 13.427964 3 C py
219 9.536114 8 C py 275 9.432962 10 C s
75 8.514727 3 C pz 306 -6.977568 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292155D-01
MO Center= -2.3D-01, -5.5D-01, -7.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.917723 5 C s 72 -12.122296 3 C s
75 11.889875 3 C pz 43 -10.606284 2 C s
104 8.204585 4 C pz 159 8.095495 6 C s
73 -7.253686 3 C px 133 6.617576 5 C pz
300 6.278546 11 C s 102 -5.371011 4 C px
Vector 109 Occ=0.000000D+00 E= 4.383582D-01
MO Center= -2.9D-02, -8.2D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.338034 2 C s 159 -7.435883 6 C s
72 -6.445591 3 C s 306 -4.802718 11 C py
39 -4.585740 2 C s 300 4.481957 11 C s
75 -4.401249 3 C pz 219 3.870885 8 C py
188 3.584086 7 O s 352 -3.289947 15 H s
Vector 110 Occ=0.000000D+00 E= 4.479565D-01
MO Center= 3.2D-01, -1.9D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.150291 2 C s 159 -28.189649 6 C s
75 -20.964686 3 C pz 101 15.189113 4 C s
72 -13.636436 3 C s 73 12.393502 3 C px
74 -10.181554 3 C py 188 8.947049 7 O s
132 -8.689097 5 C py 133 -8.369781 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606916D-01
MO Center= 4.0D-02, 1.2D+00, 3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.192538 5 C s 72 -12.307867 3 C s
75 7.415616 3 C pz 104 5.817557 4 C pz
132 4.630461 5 C py 213 4.545875 8 C s
14 -4.463617 1 O s 73 -4.458727 3 C px
219 -4.343706 8 C py 275 -4.268756 10 C s
Vector 112 Occ=0.000000D+00 E= 4.664845D-01
MO Center= 7.9D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.276104 2 C s 300 6.791261 11 C s
159 -5.958274 6 C s 155 -5.335473 6 C s
188 5.332695 7 O s 97 -4.529472 4 C s
162 4.507286 6 C pz 213 -4.104724 8 C s
130 -3.553265 5 C s 75 -3.214411 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803435D-01
MO Center= -5.0D-01, 9.4D-01, 6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.492636 3 C s 43 -15.925465 2 C s
159 13.065896 6 C s 130 -10.175429 5 C s
39 -7.439670 2 C s 101 -7.145263 4 C s
14 5.343787 1 O s 126 5.151289 5 C s
188 -4.952088 7 O s 74 4.899965 3 C py
Vector 114 Occ=0.000000D+00 E= 4.843176D-01
MO Center= 1.2D-01, 6.3D-01, -1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.025405 2 C s 219 -4.537149 8 C py
300 4.297037 11 C s 126 4.203753 5 C s
97 -3.983027 4 C s 75 -3.838962 3 C pz
271 -3.312394 10 C s 159 -3.203387 6 C s
275 -3.150497 10 C s 220 -2.970607 8 C pz
Vector 115 Occ=0.000000D+00 E= 5.044919D-01
MO Center= -2.2D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.633877 4 C s 75 12.448243 3 C pz
130 12.054473 5 C s 43 -9.716786 2 C s
126 -8.282276 5 C s 159 8.165601 6 C s
73 -7.869973 3 C px 132 7.309222 5 C py
300 6.920754 11 C s 72 -5.996975 3 C s
center of mass
--------------
x = 0.06107154 y = 0.06935717 z = 0.08809653
moments of inertia (a.u.)
------------------
2952.020662562035 381.992564388335 676.676026423670
381.992564388335 1630.435376987856 -893.837316268560
676.676026423670 -893.837316268560 2142.461737214800
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.632269 -2.628791 -2.628791 5.889852
1 0 1 0 -0.869663 -0.684440 -0.684440 0.499217
1 0 0 1 -1.521951 -1.905935 -1.905935 2.289919
2 2 0 0 -47.723225 -135.889038 -135.889038 224.054851
2 1 1 0 5.456200 98.360573 98.360573 -191.264947
2 1 0 1 -1.864882 181.164478 181.164478 -364.193838
2 0 2 0 -51.886050 -500.395017 -500.395017 948.903985
2 0 1 1 -6.299872 -239.552094 -239.552094 472.804316
2 0 0 2 -46.144313 -355.726454 -355.726454 665.308596
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.522914 5.173953 4.744934 0.000011 0.000009 0.000007
2 C -2.309922 2.943523 4.273430 0.000016 -0.000020 0.000011
3 C -0.986247 1.899368 2.058449 -0.000146 0.000013 -0.000108
4 C 0.163857 3.480480 0.283285 -0.000024 0.000018 -0.000016
5 C 1.399177 2.419681 -1.753384 0.000088 -0.000014 0.000066
6 C 1.525421 -0.200243 -2.078210 -0.000610 0.000025 -0.000374
7 O 2.838526 -1.229811 -4.052201 0.000022 0.000017 -0.000017
8 C 0.331852 -1.809202 -0.332915 0.001815 -0.000034 0.000416
9 O 0.319201 -4.384780 -0.385919 -0.003163 0.000058 -0.000411
10 C 0.483185 -5.750104 -2.716856 0.001510 -0.000035 0.000125
11 C -0.890489 -0.709421 1.719784 0.000448 -0.000026 0.000279
12 H -3.141620 1.507020 5.550124 -0.000016 0.000006 -0.000003
13 H 0.079224 5.503939 0.536402 -0.000015 -0.000001 -0.000005
14 H 2.326079 3.616996 -3.133495 0.000027 -0.000009 0.000010
15 H 3.529287 0.106705 -5.073221 -0.000074 0.000002 -0.000035
16 H 0.035572 -7.692594 -2.225054 0.000228 -0.000039 0.000057
17 H 2.364145 -5.648870 -3.530856 -0.000060 0.000182 -0.000113
18 H -0.898435 -5.051536 -4.077589 -0.000132 -0.000149 0.000063
19 H -1.783900 -1.961834 3.067590 0.000075 -0.000002 0.000049
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.30 |
----------------------------------------
| WALL | 0.01 | 15.36 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 23 -535.49136619 -1.9D-06 0.00080 0.00013 0.00315 0.01078 1633.8
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 1.21163 0.00001
2 Stretch 2 3 1.47303 0.00001
3 Stretch 2 12 1.10814 0.00000
4 Stretch 3 4 1.39745 -0.00001
5 Stretch 3 11 1.39302 -0.00000
6 Stretch 4 5 1.37986 0.00000
7 Stretch 4 13 1.08004 -0.00000
8 Stretch 5 6 1.39862 -0.00000
9 Stretch 5 14 1.08416 0.00000
10 Stretch 6 7 1.36779 0.00000
11 Stretch 6 8 1.40600 0.00001
12 Stretch 7 15 0.96216 -0.00001
13 Stretch 8 9 1.36324 -0.00000
14 Stretch 8 11 1.39177 0.00000
15 Stretch 9 10 1.43213 0.00000
16 Stretch 10 16 1.08649 0.00000
17 Stretch 10 17 1.08589 -0.00000
18 Stretch 10 18 1.09073 -0.00000
19 Stretch 11 19 1.08233 0.00000
20 Bend 1 2 3 124.99479 -0.00000
21 Bend 1 2 12 120.38078 -0.00000
22 Bend 2 3 4 121.15790 0.00000
23 Bend 2 3 11 119.43320 -0.00000
24 Bend 3 2 12 114.62443 0.00001
25 Bend 3 4 5 119.19527 -0.00001
26 Bend 3 4 13 119.48252 0.00000
27 Bend 3 11 8 122.12174 0.00001
28 Bend 3 11 19 120.40896 -0.00000
29 Bend 4 3 11 119.40801 0.00000
30 Bend 4 5 6 121.45894 0.00001
31 Bend 4 5 14 120.18119 0.00000
32 Bend 5 4 13 121.32115 0.00001
33 Bend 5 6 7 120.86208 -0.00002
34 Bend 5 6 8 119.87372 -0.00000
35 Bend 6 5 14 118.35331 -0.00001
36 Bend 6 7 15 109.21218 -0.00001
37 Bend 6 8 9 126.44996 0.00006
38 Bend 6 8 11 117.91986 -0.00001
39 Bend 7 6 8 119.25301 0.00002
40 Bend 8 9 10 121.45317 0.00007
41 Bend 8 11 19 117.46918 -0.00000
42 Bend 9 8 11 115.58443 -0.00005
43 Bend 9 10 16 104.93834 -0.00001
44 Bend 9 10 17 111.85800 -0.00000
45 Bend 9 10 18 110.91621 0.00002
46 Bend 16 10 17 109.96995 -0.00000
47 Bend 16 10 18 109.42947 0.00001
48 Bend 17 10 18 109.62280 -0.00001
49 Torsion 1 2 3 4 0.13933 0.00000
50 Torsion 1 2 3 11 -179.51575 -0.00002
51 Torsion 2 3 4 5 179.53021 -0.00001
52 Torsion 2 3 4 13 -0.10067 -0.00001
53 Torsion 2 3 11 8 -179.96944 -0.00000
54 Torsion 2 3 11 19 0.15942 -0.00000
55 Torsion 3 4 5 6 -0.02183 0.00002
56 Torsion 3 4 5 14 -179.07485 -0.00001
57 Torsion 3 11 8 6 0.89761 0.00000
58 Torsion 3 11 8 9 178.59754 0.00007
59 Torsion 4 3 2 12 -179.83329 0.00000
60 Torsion 4 3 11 8 0.36938 -0.00002
61 Torsion 4 3 11 19 -179.50176 -0.00002
62 Torsion 4 5 6 7 -177.45928 -0.00006
63 Torsion 4 5 6 8 1.31475 -0.00003
64 Torsion 5 4 3 11 -0.81463 0.00001
65 Torsion 5 6 7 15 -1.56759 -0.00003
66 Torsion 5 6 8 9 -179.13676 -0.00005
67 Torsion 5 6 8 11 -1.71601 0.00002
68 Torsion 6 5 4 13 179.60203 0.00002
69 Torsion 6 8 9 10 -29.45505 0.00080
70 Torsion 6 8 11 19 -179.22765 0.00000
71 Torsion 7 6 5 14 1.61052 -0.00003
72 Torsion 7 6 8 9 -0.34296 -0.00003
73 Torsion 7 6 8 11 177.07779 0.00005
74 Torsion 8 6 5 14 -179.61545 -0.00001
75 Torsion 8 6 7 15 179.65086 -0.00005
76 Torsion 8 9 10 16 -168.43941 -0.00024
77 Torsion 8 9 10 17 72.35943 -0.00022
78 Torsion 8 9 10 18 -50.37038 -0.00023
79 Torsion 9 8 11 19 -1.52771 0.00007
80 Torsion 10 9 8 11 153.07170 0.00073
81 Torsion 11 3 2 12 0.51163 -0.00002
82 Torsion 11 3 4 13 179.55450 0.00001
83 Torsion 13 4 5 14 0.54901 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.3D-05 step= 1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28177E-07
Largest S eigenvalue : 8.42619E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.28D-07 1.60D-06 3.53D-06 6.02D-06 8.43D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1410.0
Time prior to 1st pass: 1410.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913479855 -1.12D+03 6.83D-05 1.14D-04 1414.9
d= 0,ls=0.0,diis 2 -535.4913680887 -2.01D-05 4.31D-06 9.37D-07 1419.9
d= 0,ls=0.0,diis 3 -535.4913682883 -2.00D-07 1.23D-06 1.50D-07 1424.9
Total DFT energy = -535.491368288277
One electron energy = -1881.045597227195
Coulomb energy = 836.436933820058
Exchange-Corr. energy = -72.238191728155
Nuclear repulsion energy = 581.355486847015
Numeric. integr. density = 79.999989959829
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019331D+01
MO Center= -2.6D-01, 1.4D+00, 6.8D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.423795 3 C s 88 -0.371916 4 C s
60 0.339384 3 C s 89 -0.297889 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097626D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467038 7 O s 184 0.319913 7 O s
238 0.182496 9 O s 176 -0.158492 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070991D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469803 9 O s 242 0.325528 9 O s
180 -0.200765 7 O s 184 -0.163236 7 O s
213 0.158531 8 C s 234 -0.158647 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046825D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483224 1 O s 10 0.315307 1 O s
35 0.215122 2 C s 2 -0.164866 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780663D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221778 3 C s 296 0.216843 11 C s
93 0.209566 4 C s 122 0.198366 5 C s
151 0.173745 6 C s 209 0.172743 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804769D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.260778 8 C s 93 -0.237059 4 C s
122 -0.201140 5 C s 267 -0.192921 10 C s
296 0.176206 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783788D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270329 3 C s 151 -0.249564 6 C s
122 -0.211728 5 C s 296 0.176959 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111777D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332226 10 C s 93 -0.170301 4 C s
151 0.156898 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671822D-01
MO Center= 6.8D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218310 11 C s 35 0.201576 2 C s
151 0.174409 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445683D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229580 4 C s 35 -0.188875 2 C s
122 -0.188121 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805204D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223858 2 C s 209 0.171586 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745792D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194118 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342958D-01
MO Center= -9.3D-02, 8.5D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121685 9 O py 38 0.120223 2 C pz
321 0.111038 12 H s 96 -0.109525 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088188D-01
MO Center= -1.3D-02, -5.1D-01, 5.6D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163187 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911829D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192156 3 C s 130 -0.155014 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815051D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181289 9 O px 268 0.180707 10 C px
243 0.156765 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594576D-01
MO Center= -3.9D-02, 7.0D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139136 6 C s 299 0.137544 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.502085D-01
MO Center= -1.1D-01, 3.8D-01, 3.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.126864 7 O py 298 0.119901 11 C py
8 0.117697 1 O py 391 -0.116103 19 H s
10 0.114226 1 O s
Vector 29 Occ=2.000000D+00 E=-4.448930D-01
MO Center= 4.3D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.141529 10 C py
Vector 30 Occ=2.000000D+00 E=-4.343540D-01
MO Center= 4.7D-01, -3.5D-01, -8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192173 7 O px 185 0.168075 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216172D-01
MO Center= -7.7D-02, 1.2D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190438 1 O py 72 -0.179515 3 C s
182 -0.164144 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065853D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219012 1 O px 36 0.188017 2 C px
11 0.181878 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957399D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194174 7 O py 186 0.160007 7 O py
96 -0.150955 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857586D-01
MO Center= 4.7D-03, 2.3D-01, 1.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183437 4 C py 66 -0.154599 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702478D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.147026 7 O px 185 0.136568 7 O px
239 -0.132731 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437849D-01
MO Center= 1.2D-01, -6.4D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189606 9 O pz 245 0.175686 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.265946D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252615 9 O px 243 0.238703 9 O px
235 0.173985 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661014D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189017 5 C px 297 -0.178696 11 C px
127 0.167393 5 C px 301 -0.156316 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620279D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.324975 1 O pz 13 0.302712 1 O pz
5 0.225014 1 O pz 43 0.204430 2 C s
7 -0.180257 1 O px 11 -0.168000 1 O px
322 -0.164636 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358425D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207357 9 O px 243 0.203626 9 O px
210 -0.162046 8 C px 214 -0.157297 8 C px
Vector 41 Occ=0.000000D+00 E=-6.738941D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274302 2 C px 156 0.208952 6 C px
11 -0.201525 1 O px 36 0.202313 2 C px
102 -0.187688 4 C px 7 -0.186135 1 O px
73 0.186325 3 C px 42 0.167183 2 C pz
152 0.156514 6 C px 158 0.152747 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.005799D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.529504 8 C py 305 -0.477499 11 C px
275 0.468871 10 C s 131 -0.422405 5 C px
220 0.422443 8 C pz 102 0.343753 4 C px
218 0.343344 8 C px 307 -0.314227 11 C pz
133 -0.312481 5 C pz 127 -0.280153 5 C px
Vector 43 Occ=0.000000D+00 E=-2.469738D-02
MO Center= 1.9D+00, 4.3D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.719771 14 H s 275 -1.544186 10 C s
43 -1.100311 2 C s 353 1.088858 15 H s
133 1.074795 5 C pz 75 0.914111 3 C pz
131 -0.783872 5 C px 219 -0.691033 8 C py
383 0.570233 18 H s 132 -0.564908 5 C py
Vector 44 Occ=0.000000D+00 E=-3.148060D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.215599 10 C s 43 1.846806 2 C s
393 -1.616671 19 H s 383 -1.486395 18 H s
130 -1.382720 5 C s 363 -1.387100 16 H s
343 1.121572 14 H s 75 -1.077819 3 C pz
306 -1.052310 11 C py 307 1.048005 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.511630D-03
MO Center= -3.4D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.506608 3 C s 343 -2.390185 14 H s
43 2.348550 2 C s 133 -2.062826 5 C pz
393 -1.999460 19 H s 323 -1.957998 12 H s
75 -1.689499 3 C pz 130 -1.421480 5 C s
306 -1.376420 11 C py 131 1.354776 5 C px
Vector 46 Occ=0.000000D+00 E= 1.494464D-02
MO Center= -2.9D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.261021 5 C s 275 2.236250 10 C s
333 -2.212107 13 H s 393 2.084960 19 H s
43 -1.900485 2 C s 343 -1.683041 14 H s
72 -1.624128 3 C s 306 1.555030 11 C py
103 1.477435 4 C py 383 -1.239848 18 H s
Vector 47 Occ=0.000000D+00 E= 2.312311D-02
MO Center= -1.4D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.529111 3 C s 130 -2.435925 5 C s
383 -2.384637 18 H s 363 2.172906 16 H s
275 -1.729576 10 C s 373 1.547121 17 H s
219 -1.228653 8 C py 75 -1.169070 3 C pz
102 0.964893 4 C px 104 -0.915252 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730712D-02
MO Center= -3.0D-01, -1.5D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.490749 3 C s 130 -5.262294 5 C s
323 2.886926 12 H s 43 -2.475132 2 C s
104 -2.451362 4 C pz 101 -2.182606 4 C s
162 1.812476 6 C pz 393 -1.815755 19 H s
74 1.419637 3 C py 159 1.414375 6 C s
Vector 49 Occ=0.000000D+00 E= 2.928931D-02
MO Center= 1.8D-01, -8.8D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.158227 5 C s 43 2.983417 2 C s
363 2.963585 16 H s 333 -2.727662 13 H s
103 2.705556 4 C py 275 2.584040 10 C s
159 -2.333330 6 C s 277 1.910138 10 C py
393 1.807745 19 H s 75 -1.783515 3 C pz
Vector 50 Occ=0.000000D+00 E= 3.754812D-02
MO Center= -6.7D-02, -6.5D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.207639 2 C s 159 -2.387910 6 C s
383 2.375585 18 H s 75 -2.017747 3 C pz
373 -1.969704 17 H s 333 -1.758263 13 H s
72 -1.584702 3 C s 101 1.484744 4 C s
132 -1.239556 5 C py 103 1.225353 4 C py
Vector 51 Occ=0.000000D+00 E= 4.845679D-02
MO Center= -7.6D-02, -2.3D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.058977 3 C s 343 -3.576843 14 H s
393 -3.447319 19 H s 130 -3.275487 5 C s
363 3.175867 16 H s 373 -2.778034 17 H s
333 2.701341 13 H s 133 -2.458565 5 C pz
307 2.110814 11 C pz 103 -2.018373 4 C py
Vector 52 Occ=0.000000D+00 E= 5.665314D-02
MO Center= 1.0D-01, 5.0D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.106237 14 H s 333 -4.246282 13 H s
132 -3.708406 5 C py 219 -3.007142 8 C py
101 2.732253 4 C s 103 2.724634 4 C py
393 -2.713167 19 H s 323 2.658007 12 H s
74 -2.209265 3 C py 353 -2.167882 15 H s
Vector 53 Occ=0.000000D+00 E= 6.022260D-02
MO Center= -8.8D-03, 3.7D-01, 9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.830738 3 C s 130 -4.516629 5 C s
343 3.198991 14 H s 393 -2.953005 19 H s
333 -2.394584 13 H s 104 -2.363072 4 C pz
323 2.217844 12 H s 73 2.151743 3 C px
373 2.028619 17 H s 103 2.013999 4 C py
Vector 54 Occ=0.000000D+00 E= 6.685303D-02
MO Center= 5.4D-01, -6.5D-02, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.208559 3 C s 43 -8.104520 2 C s
130 -6.156456 5 C s 101 -5.799846 4 C s
159 5.694535 6 C s 74 3.624730 3 C py
161 2.406769 6 C py 275 2.248913 10 C s
73 -1.969511 3 C px 46 1.832787 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.101464D-02
MO Center= -8.2D-01, 4.2D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.653544 3 C s 130 -8.519528 5 C s
101 -3.552347 4 C s 43 -3.323311 2 C s
104 -2.864415 4 C pz 75 -2.723823 3 C pz
159 2.459715 6 C s 307 2.383435 11 C pz
393 -2.341022 19 H s 74 2.246437 3 C py
Vector 56 Occ=0.000000D+00 E= 8.435667D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.008438 2 C s 75 -10.927263 3 C pz
159 -9.390712 6 C s 133 -8.530598 5 C pz
73 6.915942 3 C px 101 6.113004 4 C s
343 -5.644440 14 H s 131 5.495449 5 C px
130 -4.984958 5 C s 161 -4.407677 6 C py
Vector 57 Occ=0.000000D+00 E= 8.665696D-02
MO Center= -5.1D-02, 9.8D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.943990 2 C s 159 -8.975476 6 C s
101 6.569023 4 C s 75 -5.616271 3 C pz
72 -4.765805 3 C s 74 -4.007433 3 C py
333 -3.935162 13 H s 132 -3.910559 5 C py
133 -3.537163 5 C pz 73 3.013815 3 C px
Vector 58 Occ=0.000000D+00 E= 9.599084D-02
MO Center= -2.7D-01, -9.1D-01, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.816835 2 C s 219 6.544010 8 C py
306 -4.230574 11 C py 275 3.950341 10 C s
75 -3.728308 3 C pz 373 3.602814 17 H s
133 -3.414234 5 C pz 383 -3.250105 18 H s
393 -3.165873 19 H s 130 -2.952390 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010829D-01
MO Center= 3.7D-01, -3.8D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.627346 2 C s 219 5.247056 8 C py
159 -3.310155 6 C s 306 -3.056983 11 C py
275 3.026575 10 C s 131 2.939094 5 C px
343 -2.893229 14 H s 160 -2.840849 6 C px
133 -2.639062 5 C pz 75 -2.393512 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054187D-01
MO Center= -1.3D-01, -6.1D-01, -4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.038304 2 C s 75 -9.408385 3 C pz
159 -9.093058 6 C s 133 -7.402391 5 C pz
275 -7.318138 10 C s 393 -6.517433 19 H s
130 -6.102005 5 C s 73 5.690791 3 C px
162 5.145191 6 C pz 101 5.075941 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122886D-01
MO Center= 5.8D-01, 1.1D+00, -7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.044172 2 C s 72 -13.624033 3 C s
159 -12.581621 6 C s 132 -6.258537 5 C py
343 5.781064 14 H s 101 5.508032 4 C s
46 -4.693425 2 C pz 75 -4.603151 3 C pz
74 -4.290093 3 C py 161 -4.044984 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142513D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.807643 3 C s 275 8.837381 10 C s
307 6.268171 11 C pz 393 -6.227039 19 H s
130 -5.412987 5 C s 306 -4.776192 11 C py
305 -4.417143 11 C px 323 -3.762045 12 H s
75 -3.416193 3 C pz 74 2.990226 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188853D-01
MO Center= 3.9D-01, 5.9D-01, -7.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.161683 3 C s 130 -10.412617 5 C s
159 7.487281 6 C s 275 6.736446 10 C s
43 -6.250215 2 C s 101 -5.775249 4 C s
74 5.636587 3 C py 104 -3.896612 4 C pz
103 3.505976 4 C py 343 -3.371906 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260009D-01
MO Center= 1.8D-03, -1.7D+00, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.097627 3 C s 130 -14.675832 5 C s
43 -14.412645 2 C s 275 -12.364814 10 C s
159 11.870784 6 C s 219 -8.591067 8 C py
101 -7.234493 4 C s 162 5.876891 6 C pz
74 5.610419 3 C py 307 4.991797 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280357D-01
MO Center= -3.0D-01, -8.8D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.021524 2 C s 159 -9.537542 6 C s
72 -6.712065 3 C s 275 -5.503697 10 C s
101 5.260264 4 C s 75 -4.786441 3 C pz
219 4.388201 8 C py 73 4.253315 3 C px
306 -4.216860 11 C py 161 -3.851497 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314806D-01
MO Center= -2.1D-01, 3.4D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.536485 3 C s 130 -6.343315 5 C s
43 4.623290 2 C s 323 -3.933874 12 H s
104 -3.750601 4 C pz 363 3.423119 16 H s
219 3.359752 8 C py 74 3.214525 3 C py
277 2.886259 10 C py 131 2.656627 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395570D-01
MO Center= -4.5D-02, -8.7D-01, 6.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.244217 16 H s 277 3.980357 10 C py
373 -3.438413 17 H s 275 2.946609 10 C s
305 -2.447296 11 C px 43 -2.407525 2 C s
306 2.330539 11 C py 162 2.035361 6 C pz
72 2.017307 3 C s 74 -1.981362 3 C py
Vector 68 Occ=0.000000D+00 E= 1.406038D-01
MO Center= -5.4D-01, -5.0D-01, 4.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.683353 3 C s 43 -13.293368 2 C s
159 11.840520 6 C s 101 -7.409108 4 C s
74 6.738451 3 C py 130 -6.275763 5 C s
75 5.630268 3 C pz 46 5.335119 2 C pz
161 4.295577 6 C py 220 4.241459 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.455362D-01
MO Center= -5.1D-01, 3.3D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.100194 2 C s 159 -10.476988 6 C s
132 -8.380745 5 C py 73 7.817742 3 C px
104 -7.592695 4 C pz 75 -7.320261 3 C pz
130 -7.218448 5 C s 46 -6.814910 2 C pz
101 6.106773 4 C s 323 6.116985 12 H s
Vector 70 Occ=0.000000D+00 E= 1.492344D-01
MO Center= -2.9D-01, 2.3D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.751551 3 C s 130 -6.625661 5 C s
104 -5.514069 4 C pz 275 -4.944465 10 C s
323 4.940490 12 H s 103 -4.783648 4 C py
101 -4.653792 4 C s 159 4.549525 6 C s
102 4.126911 4 C px 393 -3.844564 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504997D-01
MO Center= 4.9D-01, 1.3D+00, -6.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.227902 2 C s 159 -9.452173 6 C s
103 8.851736 4 C py 333 -8.627146 13 H s
132 -8.539241 5 C py 75 -7.847208 3 C pz
101 7.525585 4 C s 130 -6.625067 5 C s
102 5.908641 4 C px 343 5.664692 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602230D-01
MO Center= 5.5D-02, 5.6D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.440364 14 H s 132 -7.125626 5 C py
72 -6.020148 3 C s 162 -5.902284 6 C pz
133 5.781439 5 C pz 220 4.584055 8 C pz
103 4.490996 4 C py 333 -3.788842 13 H s
43 3.217551 2 C s 353 -3.076848 15 H s
Vector 73 Occ=0.000000D+00 E= 1.640023D-01
MO Center= 4.7D-01, 1.1D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.623588 3 C s 43 -18.578958 2 C s
159 15.785971 6 C s 130 -14.774753 5 C s
101 -13.109529 4 C s 75 8.784540 3 C pz
74 8.006084 3 C py 104 -5.432209 4 C pz
161 4.804551 6 C py 219 4.341192 8 C py
Vector 74 Occ=0.000000D+00 E= 1.641689D-01
MO Center= -4.7D-01, -1.4D+00, 4.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.986922 3 C s 130 -20.472132 5 C s
393 -9.903291 19 H s 104 -9.829044 4 C pz
102 7.401803 4 C px 74 7.173521 3 C py
75 -6.973456 3 C pz 307 6.552244 11 C pz
101 -6.268314 4 C s 323 6.256612 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708506D-01
MO Center= 3.5D-01, -5.8D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.139621 3 C s 103 5.191132 4 C py
130 -5.194602 5 C s 43 -4.493778 2 C s
333 -4.351336 13 H s 306 3.784550 11 C py
343 3.507248 14 H s 307 3.441630 11 C pz
132 -3.209701 5 C py 45 2.930550 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809993D-01
MO Center= -4.6D-01, 5.2D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.925830 2 C s 130 -10.384125 5 C s
72 7.366730 3 C s 75 -7.195854 3 C pz
133 -6.387473 5 C pz 102 6.308643 4 C px
104 -5.701890 4 C pz 333 5.652178 13 H s
159 -5.588157 6 C s 103 -4.715567 4 C py
Vector 77 Occ=0.000000D+00 E= 1.825404D-01
MO Center= 5.4D-01, -1.0D+00, -9.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.201365 5 C s 43 -17.743986 2 C s
104 14.707418 4 C pz 72 -13.613124 3 C s
75 11.684886 3 C pz 159 9.559998 6 C s
132 8.395839 5 C py 73 -7.712150 3 C px
102 -7.301105 4 C px 131 -6.442194 5 C px
Vector 78 Occ=0.000000D+00 E= 1.926978D-01
MO Center= 1.7D-01, 1.5D-01, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.804898 2 C s 72 -16.989039 3 C s
159 -15.071706 6 C s 101 9.011675 4 C s
46 -6.022947 2 C pz 73 5.511358 3 C px
131 5.094813 5 C px 104 -4.575027 4 C pz
74 -4.473766 3 C py 306 -4.256050 11 C py
Vector 79 Occ=0.000000D+00 E= 1.978002D-01
MO Center= -8.3D-02, 2.1D-03, 9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.434725 2 C s 75 -10.585122 3 C pz
159 -10.572991 6 C s 73 10.075075 3 C px
130 -9.802202 5 C s 161 -8.043704 6 C py
131 7.377200 5 C px 306 -6.600071 11 C py
133 -6.402480 5 C pz 104 -5.415100 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024504D-01
MO Center= 2.5D-01, 9.0D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.755605 3 C s 130 -37.867827 5 C s
104 -17.051493 4 C pz 101 -14.005946 4 C s
74 11.346530 3 C py 102 9.910478 4 C px
159 9.811048 6 C s 43 -7.956937 2 C s
161 6.566871 6 C py 75 -5.837122 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072580D-01
MO Center= 5.5D-01, -9.2D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.168600 3 C s 130 -31.336867 5 C s
133 -14.346245 5 C pz 219 13.591799 8 C py
74 12.623637 3 C py 75 -12.560057 3 C pz
162 10.513311 6 C pz 104 -10.312543 4 C pz
101 -9.870882 4 C s 275 9.367057 10 C s
Vector 82 Occ=0.000000D+00 E= 2.239740D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.387760 2 C s 159 -16.397919 6 C s
72 -11.498591 3 C s 132 -10.130108 5 C py
219 -8.698606 8 C py 104 -8.625290 4 C pz
46 -7.610000 2 C pz 162 6.142358 6 C pz
101 6.071501 4 C s 102 5.871880 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350361D-01
MO Center= 4.1D-01, -4.1D-01, 9.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.975862 3 C s 219 -12.363048 8 C py
275 -11.378019 10 C s 130 -9.474494 5 C s
73 6.818402 3 C px 220 -5.676221 8 C pz
104 -5.199084 4 C pz 75 -4.772119 3 C pz
213 4.464230 8 C s 217 4.298413 8 C s
Vector 84 Occ=0.000000D+00 E= 2.410973D-01
MO Center= 4.2D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.212281 5 C s 72 47.389571 3 C s
104 -26.350168 4 C pz 75 -24.156369 3 C pz
43 19.077633 2 C s 102 18.538727 4 C px
133 -15.800300 5 C pz 132 -14.193029 5 C py
73 12.711799 3 C px 103 11.434989 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461172D-01
MO Center= 6.4D-02, -1.1D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.556249 3 C s 130 -14.953915 5 C s
101 -14.416447 4 C s 159 13.002924 6 C s
43 -11.919648 2 C s 275 11.443386 10 C s
74 9.858088 3 C py 219 8.512305 8 C py
104 -7.547900 4 C pz 75 7.244306 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.519856D-01
MO Center= 4.7D-01, -4.7D-02, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.809315 5 C s 72 -21.613623 3 C s
104 12.100161 4 C pz 75 11.689411 3 C pz
73 -10.866941 3 C px 132 10.867497 5 C py
219 10.419370 8 C py 43 -9.821588 2 C s
306 -7.081392 11 C py 133 6.890917 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.575633D-01
MO Center= 2.4D-01, 2.4D-01, 4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.074848 3 C s 130 -17.964213 5 C s
104 -11.420801 4 C pz 219 10.779566 8 C py
306 -8.471838 11 C py 101 -7.506047 4 C s
74 7.331705 3 C py 393 -5.835929 19 H s
102 4.598164 4 C px 275 4.608285 10 C s
Vector 88 Occ=0.000000D+00 E= 2.617647D-01
MO Center= 1.6D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.045228 2 C s 72 -44.312333 3 C s
159 -40.272576 6 C s 101 25.605417 4 C s
75 -20.026026 3 C pz 74 -16.274307 3 C py
161 -14.912487 6 C py 73 12.219203 3 C px
130 11.278502 5 C s 162 -10.745039 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670858D-01
MO Center= -3.6D-01, 1.6D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.948692 2 C s 159 -39.588850 6 C s
72 -26.702377 3 C s 75 -25.507109 3 C pz
101 22.914920 4 C s 132 -18.536620 5 C py
73 15.064192 3 C px 275 10.363769 10 C s
104 -9.781116 4 C pz 74 -9.675400 3 C py
Vector 90 Occ=0.000000D+00 E= 2.726684D-01
MO Center= -3.0D-01, 5.4D-01, 7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.382332 3 C s 130 -15.252110 5 C s
43 -9.013012 2 C s 133 -7.424757 5 C pz
275 7.455581 10 C s 307 7.229151 11 C pz
162 6.975753 6 C pz 101 -6.907290 4 C s
159 6.356830 6 C s 74 5.301805 3 C py
Vector 91 Occ=0.000000D+00 E= 2.770998D-01
MO Center= 7.6D-01, 7.6D-02, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.811604 2 C s 159 -29.690250 6 C s
75 -23.238976 3 C pz 133 -16.513187 5 C pz
73 14.236697 3 C px 130 -13.865761 5 C s
101 13.605595 4 C s 104 -11.948596 4 C pz
131 10.266844 5 C px 161 -8.834589 6 C py
Vector 92 Occ=0.000000D+00 E= 2.873293D-01
MO Center= -3.0D-02, -2.9D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.832905 3 C s 130 -25.052174 5 C s
275 -17.703386 10 C s 104 -14.072891 4 C pz
219 -10.095940 8 C py 102 8.868125 4 C px
132 -8.102601 5 C py 75 -7.131798 3 C pz
133 -6.388459 5 C pz 307 6.307366 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901759D-01
MO Center= -1.5D-01, 3.4D-01, 7.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.687136 2 C s 130 -19.652152 5 C s
75 -15.103462 3 C pz 72 14.102699 3 C s
275 -13.498350 10 C s 132 -12.313634 5 C py
104 -12.045519 4 C pz 159 -10.321193 6 C s
73 9.303617 3 C px 102 7.612041 4 C px
Vector 94 Occ=0.000000D+00 E= 2.934599D-01
MO Center= -1.7D-02, 7.6D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.273534 11 C pz 219 -10.138847 8 C py
75 -10.084619 3 C pz 72 10.006889 3 C s
220 -10.050096 8 C pz 130 -8.296355 5 C s
133 -7.448467 5 C pz 162 5.895792 6 C pz
73 5.825511 3 C px 103 -5.430483 4 C py
Vector 95 Occ=0.000000D+00 E= 3.044730D-01
MO Center= -3.5D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.464957 5 C s 43 -28.618352 2 C s
72 -26.523050 3 C s 104 25.755609 4 C pz
75 22.815066 3 C pz 132 21.478307 5 C py
159 16.846547 6 C s 102 -16.409023 4 C px
73 -13.708487 3 C px 46 9.618965 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135697D-01
MO Center= -3.0D-01, -1.3D+00, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.684447 3 C s 130 -12.585967 5 C s
43 -11.741238 2 C s 159 9.948635 6 C s
101 -8.468490 4 C s 74 7.357746 3 C py
275 5.607442 10 C s 161 4.977356 6 C py
160 -3.816025 6 C px 104 -3.750941 4 C pz
Vector 97 Occ=0.000000D+00 E= 3.232380D-01
MO Center= -5.8D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.597567 3 C s 130 -32.083416 5 C s
43 -22.076986 2 C s 159 20.259886 6 C s
101 -17.495997 4 C s 104 -14.552892 4 C pz
74 13.283193 3 C py 161 9.927358 6 C py
102 9.275407 4 C px 219 -6.574462 8 C py
Vector 98 Occ=0.000000D+00 E= 3.288508D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.316908 3 C s 130 -32.591730 5 C s
43 16.891725 2 C s 104 -15.886220 4 C pz
133 -13.357553 5 C pz 75 -13.192646 3 C pz
74 12.848156 3 C py 102 9.970555 4 C px
73 8.177585 3 C px 188 8.004393 7 O s
Vector 99 Occ=0.000000D+00 E= 3.389286D-01
MO Center= 4.0D-01, -1.5D-03, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.329263 5 C s 72 -7.495201 3 C s
246 -6.020666 9 O s 161 -5.676843 6 C py
132 5.576232 5 C py 343 -5.365431 14 H s
101 5.181810 4 C s 104 5.186439 4 C pz
126 5.103522 5 C s 219 5.056871 8 C py
Vector 100 Occ=0.000000D+00 E= 3.485256D-01
MO Center= 4.4D-01, -3.9D-01, -9.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.279286 2 C s 159 -16.992563 6 C s
72 -16.424512 3 C s 74 -13.481253 3 C py
219 -11.762648 8 C py 132 -10.667159 5 C py
101 10.432348 4 C s 306 9.678033 11 C py
75 -6.334886 3 C pz 103 5.696987 4 C py
Vector 101 Occ=0.000000D+00 E= 3.578057D-01
MO Center= 5.6D-01, -1.9D-01, 8.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.073570 2 C s 72 -19.609587 3 C s
159 -17.132546 6 C s 103 -11.908716 4 C py
75 -11.235498 3 C pz 101 10.192245 4 C s
161 -10.050937 6 C py 246 -8.532247 9 O s
130 7.635118 5 C s 393 -7.659434 19 H s
Vector 102 Occ=0.000000D+00 E= 3.595937D-01
MO Center= -4.4D-01, 7.7D-02, 8.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.446980 3 C s 130 -23.258920 5 C s
159 21.933744 6 C s 43 -19.261563 2 C s
74 18.509749 3 C py 101 -16.228035 4 C s
306 -10.255842 11 C py 104 -8.386534 4 C pz
275 7.813428 10 C s 393 -6.315840 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634058D-01
MO Center= 1.1D-01, 2.0D-02, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.031846 2 C s 130 -11.702515 5 C s
104 -9.312885 4 C pz 159 -8.028214 6 C s
132 -7.840402 5 C py 75 -7.654360 3 C pz
102 6.086836 4 C px 103 5.092442 4 C py
72 5.031344 3 C s 73 4.474154 3 C px
Vector 104 Occ=0.000000D+00 E= 3.663451D-01
MO Center= -3.4D-02, 1.5D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.293754 2 C s 159 -20.674651 6 C s
75 -12.668181 3 C pz 162 -9.989959 6 C pz
104 -9.751150 4 C pz 72 -9.009853 3 C s
130 -8.463351 5 C s 101 8.367445 4 C s
73 7.925342 3 C px 161 -7.861365 6 C py
Vector 105 Occ=0.000000D+00 E= 3.814045D-01
MO Center= 8.3D-02, 1.1D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.187406 3 C s 130 -22.118801 5 C s
43 9.977037 2 C s 104 -9.018328 4 C pz
74 8.078841 3 C py 132 -8.070371 5 C py
75 -7.370128 3 C pz 188 7.228087 7 O s
102 6.012778 4 C px 14 -5.965209 1 O s
Vector 106 Occ=0.000000D+00 E= 3.864338D-01
MO Center= -2.8D-01, 2.6D-01, 7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.583186 3 C s 130 -10.486807 5 C s
104 -5.650580 4 C pz 68 4.885491 3 C s
103 4.118017 4 C py 75 -3.889411 3 C pz
102 3.576971 4 C px 300 -3.398815 11 C s
275 -3.187639 10 C s 132 -2.941863 5 C py
Vector 107 Occ=0.000000D+00 E= 3.930665D-01
MO Center= 3.4D-01, -4.2D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.244168 3 C s 159 23.197226 6 C s
43 -23.013381 2 C s 101 -16.142363 4 C s
130 -14.102095 5 C s 74 13.437115 3 C py
219 9.597649 8 C py 275 9.499058 10 C s
75 8.569543 3 C pz 306 -6.970058 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291920D-01
MO Center= -2.2D-01, -5.6D-01, -1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.919212 5 C s 72 -12.048225 3 C s
75 11.932415 3 C pz 43 -10.756205 2 C s
104 8.237560 4 C pz 159 8.178527 6 C s
73 -7.286635 3 C px 133 6.634907 5 C pz
300 6.213825 11 C s 102 -5.397869 4 C px
Vector 109 Occ=0.000000D+00 E= 4.386077D-01
MO Center= -3.4D-02, -8.3D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.917827 2 C s 159 -7.090541 6 C s
72 -6.362252 3 C s 306 -4.874613 11 C py
300 4.615875 11 C s 39 -4.579104 2 C s
75 -4.054092 3 C pz 219 3.864153 8 C py
188 3.509510 7 O s 352 -3.302667 15 H s
Vector 110 Occ=0.000000D+00 E= 4.480936D-01
MO Center= 3.2D-01, -1.5D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.499382 2 C s 159 -28.434068 6 C s
75 -21.095236 3 C pz 101 15.353584 4 C s
72 -13.753393 3 C s 73 12.506205 3 C px
74 -10.198318 3 C py 188 9.062784 7 O s
132 -8.787803 5 C py 133 -8.465777 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606565D-01
MO Center= 4.3D-02, 1.2D+00, 3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.215255 5 C s 72 -12.053293 3 C s
75 7.623885 3 C pz 104 5.875259 4 C pz
132 4.748535 5 C py 73 -4.600210 3 C px
213 4.618198 8 C s 43 -4.531382 2 C s
14 -4.471558 1 O s 219 -4.254562 8 C py
Vector 112 Occ=0.000000D+00 E= 4.664418D-01
MO Center= 7.6D-02, -1.9D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.097431 2 C s 300 6.861438 11 C s
159 -5.858049 6 C s 155 -5.243991 6 C s
188 5.239993 7 O s 97 -4.479089 4 C s
162 4.460469 6 C pz 213 -4.079904 8 C s
130 -3.157104 5 C s 75 -3.016190 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802388D-01
MO Center= -5.0D-01, 9.4D-01, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.529517 3 C s 43 -15.859958 2 C s
159 13.044179 6 C s 130 -10.333875 5 C s
39 -7.440457 2 C s 101 -7.183066 4 C s
14 5.342462 1 O s 126 5.155904 5 C s
74 4.947216 3 C py 188 -4.902775 7 O s
Vector 114 Occ=0.000000D+00 E= 4.844195D-01
MO Center= 1.2D-01, 6.3D-01, -1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.765195 2 C s 219 -4.513232 8 C py
126 4.249854 5 C s 300 4.247264 11 C s
97 -3.955868 4 C s 75 -3.727478 3 C pz
271 -3.367879 10 C s 275 -3.112422 10 C s
159 -2.979227 6 C s 130 -2.914805 5 C s
Vector 115 Occ=0.000000D+00 E= 5.044275D-01
MO Center= -2.2D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.623187 4 C s 75 12.452722 3 C pz
130 12.044671 5 C s 43 -9.733420 2 C s
126 -8.283278 5 C s 159 8.162673 6 C s
73 -7.884493 3 C px 132 7.309429 5 C py
300 6.930571 11 C s 72 -6.016973 3 C s
center of mass
--------------
x = 0.06156861 y = 0.06941503 z = 0.08789312
moments of inertia (a.u.)
------------------
2951.637826893181 381.978239557759 676.826881982557
381.978239557759 1630.505914587112 -893.576573253825
676.826881982557 -893.576573253825 2142.838328627848
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.633578 -2.645541 -2.645541 5.924660
1 0 1 0 -0.868722 -0.686021 -0.686021 0.503319
1 0 0 1 -1.521179 -1.898385 -1.898385 2.275591
2 2 0 0 -47.706595 -136.002725 -136.002725 224.298856
2 1 1 0 5.467272 98.338980 98.338980 -191.210687
2 1 0 1 -1.871510 181.197739 181.197739 -364.266989
2 0 2 0 -51.884509 -500.391078 -500.391078 948.897647
2 0 1 1 -6.299655 -239.484799 -239.484799 472.669942
2 0 0 2 -46.163500 -355.627499 -355.627499 665.091497
Line search:
step= 1.00 grad=-2.5D-06 hess= 4.5D-07 energy= -535.491368 mode=accept
new step= 1.00 predicted energy= -535.491368
--------
Step 24
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33579687 2.73771235 2.51039794
2 C 6.0000 -1.22310484 1.55745422 2.26070759
3 C 6.0000 -0.52168584 1.00503991 1.08910540
4 C 6.0000 0.08747980 1.84184224 0.15019317
5 C 6.0000 0.74136658 1.28063573 -0.92753029
6 C 6.0000 0.80815246 -0.10574141 -1.09965979
7 O 8.0000 1.50228982 -0.65028050 -2.14487066
8 C 6.0000 0.17661144 -0.95732890 -0.17619178
9 O 8.0000 0.17068042 -2.32031454 -0.20391971
10 C 6.0000 0.25433976 -3.04303974 -1.43749272
11 C 6.0000 -0.47106373 -0.37544520 0.90960788
12 H 1.0000 -1.66401940 0.79721547 2.93570734
13 H 1.0000 0.04296940 2.91258450 0.28443741
14 H 1.0000 1.23173983 1.91435866 -1.65782433
15 H 1.0000 1.87102569 0.05710766 -2.68283511
16 H 1.0000 0.02490629 -4.07212420 -1.17523208
17 H 1.0000 1.24662272 -2.98404658 -1.87446227
18 H 1.0000 -0.48343748 -2.67793208 -2.15318676
19 H 1.0000 -0.94457255 -1.03825795 1.62228967
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3554868470
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.9246598363 0.5033191655 2.2755913092
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28177E-07
Largest S eigenvalue : 8.42619E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.28D-07 1.60D-06 3.53D-06 6.02D-06 8.43D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1425.2
Time prior to 1st pass: 1425.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913682935 -1.12D+03 1.60D-06 1.14D-07 1430.1
d= 0,ls=0.0,diis 2 -535.4913682537 3.98D-08 1.07D-06 4.23D-07 1435.1
Total DFT energy = -535.491368253671
One electron energy = -1881.045406638524
Coulomb energy = 836.436712219354
Exchange-Corr. energy = -72.238160681516
Nuclear repulsion energy = 581.355486847015
Numeric. integr. density = 79.999989960218
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019333D+01
MO Center= -2.7D-01, 1.3D+00, 7.0D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.433297 3 C s 88 -0.360727 4 C s
60 0.346993 3 C s 89 -0.288927 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097650D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467155 7 O s 184 0.320004 7 O s
238 0.182230 9 O s 176 -0.158532 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070984D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469905 9 O s 242 0.325585 9 O s
180 -0.200503 7 O s 184 -0.163055 7 O s
213 0.158504 8 C s 234 -0.158681 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046811D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483221 1 O s 10 0.315307 1 O s
35 0.215124 2 C s 2 -0.164865 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780754D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221760 3 C s 296 0.216802 11 C s
93 0.209591 4 C s 122 0.198410 5 C s
151 0.173773 6 C s 209 0.172717 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804778D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260677 8 C s 93 0.237023 4 C s
122 0.201415 5 C s 267 0.192836 10 C s
296 -0.176464 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783884D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270440 3 C s 151 -0.249628 6 C s
122 -0.211452 5 C s 296 0.176741 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111748D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332222 10 C s 93 -0.170272 4 C s
151 0.156916 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671844D-01
MO Center= 6.8D-02, -7.6D-02, 9.9D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218330 11 C s 35 0.201514 2 C s
151 0.174360 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445788D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229587 4 C s 35 -0.188917 2 C s
122 -0.188079 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805179D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223895 2 C s 209 0.171618 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745947D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194081 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342992D-01
MO Center= -9.2D-02, 8.5D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121684 9 O py 38 0.120193 2 C pz
321 0.111012 12 H s 96 -0.109543 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088147D-01
MO Center= -1.3D-02, -5.1D-01, 5.5D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163196 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911864D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192144 3 C s 130 -0.155000 5 C s
Vector 26 Occ=2.000000D+00 E=-4.814986D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181262 9 O px 268 0.180671 10 C px
243 0.156743 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594605D-01
MO Center= -3.8D-02, 7.0D-01, 2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139123 6 C s 299 0.137560 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.502109D-01
MO Center= -1.1D-01, 3.8D-01, 3.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127054 7 O py 298 0.119926 11 C py
8 0.117440 1 O py 391 -0.116094 19 H s
Vector 29 Occ=2.000000D+00 E=-4.448906D-01
MO Center= 4.3D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.141590 10 C py
Vector 30 Occ=2.000000D+00 E=-4.343642D-01
MO Center= 4.7D-01, -3.5D-01, -8.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192200 7 O px 185 0.168097 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216171D-01
MO Center= -7.7D-02, 1.2D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190459 1 O py 72 -0.179531 3 C s
182 -0.164217 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065825D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.218989 1 O px 36 0.188014 2 C px
11 0.181860 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957501D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194131 7 O py 186 0.159966 7 O py
96 -0.150914 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857623D-01
MO Center= 4.4D-03, 2.3D-01, 1.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183458 4 C py 66 -0.154654 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702470D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.147006 7 O px 185 0.136550 7 O px
239 -0.132697 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437858D-01
MO Center= 1.2D-01, -6.4D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189612 9 O pz 245 0.175689 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.265927D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252614 9 O px 243 0.238701 9 O px
235 0.173984 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661081D-01
MO Center= 7.4D-02, 4.8D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189009 5 C px 297 -0.178705 11 C px
127 0.167392 5 C px 301 -0.156319 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620177D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.324975 1 O pz 13 0.302714 1 O pz
5 0.225014 1 O pz 43 0.204430 2 C s
7 -0.180322 1 O px 11 -0.168062 1 O px
322 -0.164652 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358478D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207384 9 O px 243 0.203650 9 O px
210 -0.162037 8 C px 214 -0.157291 8 C px
Vector 41 Occ=0.000000D+00 E=-6.738968D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274272 2 C px 156 0.208967 6 C px
11 -0.201514 1 O px 36 0.202293 2 C px
102 -0.187691 4 C px 7 -0.186125 1 O px
73 0.186345 3 C px 42 0.167166 2 C pz
152 0.156526 6 C px 158 0.152761 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.006398D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.529439 8 C py 305 -0.477422 11 C px
275 0.468721 10 C s 131 -0.422443 5 C px
220 0.422406 8 C pz 102 0.343771 4 C px
218 0.343288 8 C px 307 -0.314204 11 C pz
133 -0.312482 5 C pz 127 -0.280173 5 C px
Vector 43 Occ=0.000000D+00 E=-2.470342D-02
MO Center= 1.9D+00, 4.3D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.719685 14 H s 275 -1.543741 10 C s
43 -1.099952 2 C s 353 1.088838 15 H s
133 1.074639 5 C pz 75 0.913857 3 C pz
131 -0.783750 5 C px 219 -0.690932 8 C py
383 0.570070 18 H s 132 -0.564965 5 C py
Vector 44 Occ=0.000000D+00 E=-3.147460D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.216077 10 C s 43 1.846937 2 C s
393 -1.616298 19 H s 383 -1.486620 18 H s
130 -1.382842 5 C s 363 -1.387028 16 H s
343 1.121797 14 H s 75 -1.077910 3 C pz
306 -1.052112 11 C py 307 1.047818 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.511660D-03
MO Center= -3.4D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.506318 3 C s 343 -2.390642 14 H s
43 2.348323 2 C s 133 -2.062882 5 C pz
393 -1.999170 19 H s 323 -1.957638 12 H s
75 -1.689529 3 C pz 130 -1.421167 5 C s
306 -1.376214 11 C py 131 1.354896 5 C px
Vector 46 Occ=0.000000D+00 E= 1.494339D-02
MO Center= -3.5D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.261872 5 C s 275 2.236703 10 C s
333 -2.211499 13 H s 393 2.085601 19 H s
43 -1.901072 2 C s 343 -1.682398 14 H s
72 -1.625418 3 C s 306 1.555482 11 C py
103 1.476962 4 C py 383 -1.239893 18 H s
Vector 47 Occ=0.000000D+00 E= 2.312285D-02
MO Center= -1.4D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.529617 3 C s 130 -2.436159 5 C s
383 -2.384530 18 H s 363 2.172559 16 H s
275 -1.730086 10 C s 373 1.547584 17 H s
219 -1.228775 8 C py 75 -1.169088 3 C pz
102 0.964917 4 C px 104 -0.915411 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730912D-02
MO Center= -3.0D-01, -1.5D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.491325 3 C s 130 -5.264067 5 C s
323 2.886444 12 H s 43 -2.473836 2 C s
104 -2.451877 4 C pz 101 -2.182499 4 C s
162 1.813022 6 C pz 393 -1.814581 19 H s
74 1.419883 3 C py 159 1.413251 6 C s
Vector 49 Occ=0.000000D+00 E= 2.928891D-02
MO Center= 1.8D-01, -8.8D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.155555 5 C s 43 2.985332 2 C s
363 2.963888 16 H s 333 -2.727635 13 H s
103 2.705402 4 C py 275 2.584286 10 C s
159 -2.334551 6 C s 277 1.910418 10 C py
393 1.808880 19 H s 75 -1.783355 3 C pz
Vector 50 Occ=0.000000D+00 E= 3.754755D-02
MO Center= -6.7D-02, -6.5D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.207567 2 C s 159 -2.387824 6 C s
383 2.375738 18 H s 75 -2.017654 3 C pz
373 -1.969601 17 H s 333 -1.758196 13 H s
72 -1.584623 3 C s 101 1.484717 4 C s
132 -1.239490 5 C py 103 1.225277 4 C py
Vector 51 Occ=0.000000D+00 E= 4.845736D-02
MO Center= -7.6D-02, -2.3D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.058959 3 C s 343 -3.577917 14 H s
393 -3.446787 19 H s 130 -3.275483 5 C s
363 3.175843 16 H s 373 -2.778017 17 H s
333 2.702566 13 H s 133 -2.459101 5 C pz
307 2.110649 11 C pz 103 -2.019151 4 C py
Vector 52 Occ=0.000000D+00 E= 5.665233D-02
MO Center= 1.0D-01, 5.0D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.105125 14 H s 333 -4.245496 13 H s
132 -3.708154 5 C py 219 -3.007466 8 C py
101 2.732873 4 C s 103 2.723842 4 C py
393 -2.713373 19 H s 323 2.657960 12 H s
74 -2.209588 3 C py 353 -2.167566 15 H s
Vector 53 Occ=0.000000D+00 E= 6.022257D-02
MO Center= -9.0D-03, 3.7D-01, 9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.830372 3 C s 130 -4.516216 5 C s
343 3.199360 14 H s 393 -2.953533 19 H s
333 -2.394970 13 H s 104 -2.363015 4 C pz
323 2.218328 12 H s 73 2.151629 3 C px
373 2.028177 17 H s 103 2.014142 4 C py
Vector 54 Occ=0.000000D+00 E= 6.685073D-02
MO Center= 5.4D-01, -6.5D-02, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.202924 3 C s 43 -8.102339 2 C s
130 -6.152204 5 C s 101 -5.797670 4 C s
159 5.692963 6 C s 74 3.623204 3 C py
161 2.406465 6 C py 275 2.248413 10 C s
73 -1.970286 3 C px 46 1.832276 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.101382D-02
MO Center= -8.2D-01, 4.2D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.657937 3 C s 130 -8.522367 5 C s
101 -3.554712 4 C s 43 -3.326626 2 C s
104 -2.865095 4 C pz 75 -2.723338 3 C pz
159 2.462033 6 C s 307 2.383921 11 C pz
393 -2.341553 19 H s 74 2.247756 3 C py
Vector 56 Occ=0.000000D+00 E= 8.435221D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.014789 2 C s 75 -10.930022 3 C pz
159 -9.394986 6 C s 133 -8.532518 5 C pz
73 6.917301 3 C px 101 6.116089 4 C s
343 -5.644065 14 H s 131 5.496312 5 C px
130 -4.985992 5 C s 161 -4.407896 6 C py
Vector 57 Occ=0.000000D+00 E= 8.665542D-02
MO Center= -5.1D-02, 9.8D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.935917 2 C s 159 -8.971051 6 C s
101 6.566181 4 C s 75 -5.610138 3 C pz
72 -4.767590 3 C s 74 -4.006759 3 C py
333 -3.935705 13 H s 132 -3.908979 5 C py
133 -3.532606 5 C pz 73 3.009880 3 C px
Vector 58 Occ=0.000000D+00 E= 9.599189D-02
MO Center= -2.7D-01, -9.1D-01, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.814628 2 C s 219 6.544132 8 C py
306 -4.230310 11 C py 275 3.950469 10 C s
75 -3.727337 3 C pz 373 3.602891 17 H s
133 -3.413661 5 C pz 383 -3.250242 18 H s
393 -3.165541 19 H s 130 -2.952170 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010817D-01
MO Center= 3.7D-01, -3.8D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.621972 2 C s 219 5.247331 8 C py
159 -3.306534 6 C s 306 -3.056223 11 C py
275 3.027303 10 C s 131 2.938391 5 C px
343 -2.893113 14 H s 160 -2.840870 6 C px
133 -2.637453 5 C pz 75 -2.390875 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054179D-01
MO Center= -1.3D-01, -6.1D-01, -4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.033870 2 C s 75 -9.406699 3 C pz
159 -9.089777 6 C s 133 -7.402230 5 C pz
275 -7.317389 10 C s 393 -6.516931 19 H s
130 -6.101854 5 C s 73 5.689647 3 C px
162 5.145349 6 C pz 101 5.073954 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122855D-01
MO Center= 5.8D-01, 1.1D+00, -7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.047803 2 C s 72 -13.624378 3 C s
159 -12.584262 6 C s 132 -6.259719 5 C py
343 5.780637 14 H s 101 5.509379 4 C s
46 -4.694245 2 C pz 75 -4.605409 3 C pz
74 -4.290288 3 C py 161 -4.045397 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142537D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.803347 3 C s 275 8.837528 10 C s
307 6.268649 11 C pz 393 -6.227683 19 H s
130 -5.413014 5 C s 306 -4.776793 11 C py
305 -4.417320 11 C px 323 -3.761468 12 H s
75 -3.419015 3 C pz 74 2.988668 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188844D-01
MO Center= 3.9D-01, 5.9D-01, -7.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.158475 3 C s 130 -10.411866 5 C s
159 7.484975 6 C s 275 6.737318 10 C s
43 -6.247273 2 C s 101 -5.773987 4 C s
74 5.635420 3 C py 104 -3.896799 4 C pz
103 3.505615 4 C py 343 -3.370630 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260020D-01
MO Center= 1.8D-03, -1.7D+00, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.101733 3 C s 130 -14.676360 5 C s
43 -14.418389 2 C s 275 -12.363852 10 C s
159 11.874611 6 C s 219 -8.592107 8 C py
101 -7.236665 4 C s 162 5.878038 6 C pz
74 5.611282 3 C py 307 4.991680 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280360D-01
MO Center= -3.0D-01, -8.8D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.015378 2 C s 159 -9.533398 6 C s
72 -6.705375 3 C s 275 -5.505968 10 C s
101 5.257868 4 C s 75 -4.785826 3 C pz
219 4.385978 8 C py 73 4.253241 3 C px
306 -4.216582 11 C py 161 -3.850064 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314804D-01
MO Center= -2.1D-01, 3.4D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.539538 3 C s 130 -6.345940 5 C s
43 4.625169 2 C s 323 -3.934978 12 H s
104 -3.751579 4 C pz 363 3.423722 16 H s
219 3.360132 8 C py 74 3.215567 3 C py
277 2.886277 10 C py 131 2.657114 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395569D-01
MO Center= -4.5D-02, -8.7D-01, 6.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.243128 16 H s 277 3.979299 10 C py
373 -3.438647 17 H s 275 2.946193 10 C s
305 -2.448519 11 C px 43 -2.407007 2 C s
306 2.329428 11 C py 162 2.035343 6 C pz
72 2.020279 3 C s 74 -1.980478 3 C py
Vector 68 Occ=0.000000D+00 E= 1.406033D-01
MO Center= -5.4D-01, -5.0D-01, 4.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.683444 3 C s 43 -13.288908 2 C s
159 11.837721 6 C s 101 -7.407032 4 C s
74 6.738179 3 C py 130 -6.278360 5 C s
75 5.627732 3 C pz 46 5.332908 2 C pz
161 4.295757 6 C py 220 4.240582 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.455366D-01
MO Center= -5.1D-01, 3.3D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.109930 2 C s 159 -10.485038 6 C s
132 -8.383534 5 C py 73 7.819165 3 C px
104 -7.590403 4 C pz 75 -7.324121 3 C pz
130 -7.213483 5 C s 46 -6.816311 2 C pz
101 6.113181 4 C s 323 6.115646 12 H s
Vector 70 Occ=0.000000D+00 E= 1.492348D-01
MO Center= -2.9D-01, 2.3D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.749151 3 C s 130 -6.631365 5 C s
104 -5.519320 4 C pz 275 -4.948093 10 C s
323 4.941802 12 H s 103 -4.777594 4 C py
101 -4.646667 4 C s 159 4.539805 6 C s
102 4.131127 4 C px 393 -3.845322 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504968D-01
MO Center= 4.9D-01, 1.3D+00, -6.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.229722 2 C s 159 -9.454739 6 C s
103 8.854535 4 C py 333 -8.629253 13 H s
132 -8.540397 5 C py 75 -7.847420 3 C pz
101 7.528175 4 C s 130 -6.621417 5 C s
102 5.906460 4 C px 343 5.664963 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602214D-01
MO Center= 5.5D-02, 5.6D-01, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.440961 14 H s 132 -7.122811 5 C py
72 -6.017840 3 C s 162 -5.904736 6 C pz
133 5.784829 5 C pz 220 4.585660 8 C pz
103 4.490166 4 C py 333 -3.787926 13 H s
43 3.209086 2 C s 353 -3.077413 15 H s
Vector 73 Occ=0.000000D+00 E= 1.640022D-01
MO Center= 4.7D-01, 1.1D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.612986 3 C s 43 -18.581931 2 C s
159 15.787387 6 C s 130 -14.763260 5 C s
101 -13.108099 4 C s 75 8.790472 3 C pz
74 8.002888 3 C py 104 -5.426452 4 C pz
161 4.803111 6 C py 219 4.341880 8 C py
Vector 74 Occ=0.000000D+00 E= 1.641705D-01
MO Center= -4.7D-01, -1.4D+00, 4.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.999141 3 C s 130 -20.479229 5 C s
393 -9.904216 19 H s 104 -9.831282 4 C pz
102 7.401387 4 C px 74 7.177038 3 C py
75 -6.967548 3 C pz 307 6.550541 11 C pz
101 -6.275500 4 C s 323 6.257554 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708508D-01
MO Center= 3.5D-01, -5.8D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.140224 3 C s 103 5.190923 4 C py
130 -5.195573 5 C s 43 -4.493651 2 C s
333 -4.351065 13 H s 306 3.784551 11 C py
343 3.507569 14 H s 307 3.442246 11 C pz
132 -3.210209 5 C py 45 2.930742 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809990D-01
MO Center= -4.6D-01, 5.2D-01, 3.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.908673 2 C s 130 -10.374211 5 C s
72 7.364612 3 C s 75 -7.187118 3 C pz
133 -6.383798 5 C pz 102 6.304794 4 C px
104 -5.692751 4 C pz 333 5.653184 13 H s
159 -5.577704 6 C s 103 -4.717359 4 C py
Vector 77 Occ=0.000000D+00 E= 1.825402D-01
MO Center= 5.4D-01, -1.0D+00, -9.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.209129 5 C s 43 -17.757787 2 C s
104 14.712405 4 C pz 72 -13.616169 3 C s
75 11.691306 3 C pz 159 9.566915 6 C s
132 8.397890 5 C py 73 -7.714904 3 C px
102 -7.305634 4 C px 131 -6.444102 5 C px
Vector 78 Occ=0.000000D+00 E= 1.926960D-01
MO Center= 1.7D-01, 1.5D-01, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.798409 2 C s 72 -16.983311 3 C s
159 -15.067277 6 C s 101 9.008524 4 C s
46 -6.021407 2 C pz 73 5.509250 3 C px
131 5.093564 5 C px 104 -4.574048 4 C pz
74 -4.472129 3 C py 306 -4.255465 11 C py
Vector 79 Occ=0.000000D+00 E= 1.978002D-01
MO Center= -8.3D-02, 2.1D-03, 9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.437779 2 C s 75 -10.584493 3 C pz
159 -10.574948 6 C s 73 10.075309 3 C px
130 -9.798273 5 C s 161 -8.044522 6 C py
131 7.377020 5 C px 306 -6.600708 11 C py
133 -6.401986 5 C pz 104 -5.414051 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024505D-01
MO Center= 2.5D-01, 9.0D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.756919 3 C s 130 -37.870961 5 C s
104 -17.053491 4 C pz 101 -14.005375 4 C s
74 11.347055 3 C py 102 9.911854 4 C px
159 9.808678 6 C s 43 -7.952818 2 C s
161 6.565866 6 C py 75 -5.839644 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072552D-01
MO Center= 5.5D-01, -9.2D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.167664 3 C s 130 -31.333641 5 C s
133 -14.344168 5 C pz 219 13.591471 8 C py
74 12.623777 3 C py 75 -12.557293 3 C pz
162 10.512691 6 C pz 104 -10.309512 4 C pz
101 -9.872259 4 C s 275 9.367324 10 C s
Vector 82 Occ=0.000000D+00 E= 2.239744D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.389540 2 C s 159 -16.399343 6 C s
72 -11.505196 3 C s 132 -10.129224 5 C py
219 -8.695878 8 C py 104 -8.623315 4 C pz
46 -7.610361 2 C pz 162 6.141764 6 C pz
101 6.072511 4 C s 102 5.870758 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350364D-01
MO Center= 4.1D-01, -4.1D-01, 9.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.966418 3 C s 219 -12.364327 8 C py
275 -11.378816 10 C s 130 -9.467329 5 C s
73 6.818159 3 C px 220 -5.676040 8 C pz
104 -5.196134 4 C pz 75 -4.770821 3 C pz
213 4.463859 8 C s 217 4.298795 8 C s
Vector 84 Occ=0.000000D+00 E= 2.410944D-01
MO Center= 4.3D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.204682 5 C s 72 47.379993 3 C s
104 -26.346249 4 C pz 75 -24.159160 3 C pz
43 19.082655 2 C s 102 18.535695 4 C px
133 -15.802271 5 C pz 132 -14.192848 5 C py
73 12.714357 3 C px 103 11.435715 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461171D-01
MO Center= 6.3D-02, -1.1D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.574219 3 C s 130 -14.971502 5 C s
101 -14.418584 4 C s 159 13.002244 6 C s
43 -11.914928 2 C s 275 11.443352 10 C s
74 9.861551 3 C py 219 8.513070 8 C py
104 -7.557167 4 C pz 75 7.236560 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.519817D-01
MO Center= 4.7D-01, -4.7D-02, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.804431 5 C s 72 -21.613862 3 C s
104 12.095757 4 C pz 75 11.682579 3 C pz
73 -10.860687 3 C px 132 10.867290 5 C py
219 10.423811 8 C py 43 -9.809179 2 C s
306 -7.084809 11 C py 133 6.885921 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.575593D-01
MO Center= 2.4D-01, 2.4D-01, 4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.080372 3 C s 130 -17.977386 5 C s
104 -11.428217 4 C pz 219 10.775450 8 C py
306 -8.468771 11 C py 101 -7.500901 4 C s
74 7.329149 3 C py 393 -5.834901 19 H s
102 4.601797 4 C px 275 4.610366 10 C s
Vector 88 Occ=0.000000D+00 E= 2.617636D-01
MO Center= 1.6D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.055252 2 C s 72 -44.318148 3 C s
159 -40.280005 6 C s 101 25.609589 4 C s
75 -20.030633 3 C pz 74 -16.276581 3 C py
161 -14.914065 6 C py 73 12.221755 3 C px
130 11.278389 5 C s 162 -10.745044 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670868D-01
MO Center= -3.6D-01, 1.6D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.943329 2 C s 159 -39.584844 6 C s
72 -26.696604 3 C s 75 -25.506177 3 C pz
101 22.912892 4 C s 132 -18.536119 5 C py
73 15.063373 3 C px 275 10.363647 10 C s
104 -9.780623 4 C pz 74 -9.673823 3 C py
Vector 90 Occ=0.000000D+00 E= 2.726689D-01
MO Center= -3.0D-01, 5.4D-01, 7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.382857 3 C s 130 -15.255182 5 C s
43 -9.005250 2 C s 133 -7.430493 5 C pz
275 7.451764 10 C s 307 7.228112 11 C pz
162 6.976264 6 C pz 101 -6.904525 4 C s
159 6.350738 6 C s 74 5.299721 3 C py
Vector 91 Occ=0.000000D+00 E= 2.770957D-01
MO Center= 7.6D-01, 7.6D-02, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.810268 2 C s 159 -29.688245 6 C s
75 -23.238766 3 C pz 133 -16.513533 5 C pz
73 14.236632 3 C px 130 -13.869895 5 C s
101 13.604288 4 C s 104 -11.950530 4 C pz
131 10.266901 5 C px 161 -8.833456 6 C py
Vector 92 Occ=0.000000D+00 E= 2.873286D-01
MO Center= -3.0D-02, -2.9D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.835410 3 C s 130 -25.055782 5 C s
275 -17.706429 10 C s 104 -14.075739 4 C pz
219 -10.099409 8 C py 102 8.869891 4 C px
132 -8.105031 5 C py 75 -7.135859 3 C pz
133 -6.389828 5 C pz 307 6.310296 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901766D-01
MO Center= -1.5D-01, 3.4D-01, 7.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.681827 2 C s 130 -19.652478 5 C s
75 -15.102393 3 C pz 72 14.106296 3 C s
275 -13.496916 10 C s 132 -12.311960 5 C py
104 -12.045335 4 C pz 159 -10.318176 6 C s
73 9.303220 3 C px 102 7.611789 4 C px
Vector 94 Occ=0.000000D+00 E= 2.934578D-01
MO Center= -1.7D-02, 7.6D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.269993 11 C pz 219 -10.135068 8 C py
75 -10.076881 3 C pz 220 -10.047032 8 C pz
72 9.995074 3 C s 130 -8.283525 5 C s
133 -7.443757 5 C pz 162 5.893872 6 C pz
73 5.821083 3 C px 103 -5.431199 4 C py
Vector 95 Occ=0.000000D+00 E= 3.044723D-01
MO Center= -3.5D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.468803 5 C s 43 -28.619480 2 C s
72 -26.526900 3 C s 104 25.758045 4 C pz
75 22.816575 3 C pz 132 21.479057 5 C py
159 16.847201 6 C s 102 -16.410645 4 C px
73 -13.709306 3 C px 46 9.619513 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135719D-01
MO Center= -3.0D-01, -1.3D+00, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.685449 3 C s 130 -12.584086 5 C s
43 -11.746281 2 C s 159 9.952451 6 C s
101 -8.469711 4 C s 74 7.358318 3 C py
275 5.608122 10 C s 161 4.977836 6 C py
160 -3.815578 6 C px 104 -3.749428 4 C pz
Vector 97 Occ=0.000000D+00 E= 3.232394D-01
MO Center= -5.8D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.589506 3 C s 130 -32.074256 5 C s
43 -22.082277 2 C s 159 20.262775 6 C s
101 -17.495530 4 C s 104 -14.547799 4 C pz
74 13.281098 3 C py 161 9.927133 6 C py
102 9.272211 4 C px 219 -6.572617 8 C py
Vector 98 Occ=0.000000D+00 E= 3.288499D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.319674 3 C s 130 -32.592683 5 C s
43 16.889318 2 C s 104 -15.886710 4 C pz
133 -13.357599 5 C pz 75 -13.192034 3 C pz
74 12.848120 3 C py 102 9.970776 4 C px
73 8.177371 3 C px 188 8.004902 7 O s
Vector 99 Occ=0.000000D+00 E= 3.389284D-01
MO Center= 4.0D-01, -1.4D-03, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.336896 5 C s 72 -7.507345 3 C s
246 -6.020180 9 O s 161 -5.678389 6 C py
132 5.576225 5 C py 343 -5.364592 14 H s
101 5.185413 4 C s 104 5.189676 4 C pz
126 5.104358 5 C s 219 5.057525 8 C py
Vector 100 Occ=0.000000D+00 E= 3.485244D-01
MO Center= 4.4D-01, -3.9D-01, -9.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.276879 2 C s 159 -16.992242 6 C s
72 -16.431413 3 C s 74 -13.484034 3 C py
219 -11.762957 8 C py 132 -10.666175 5 C py
101 10.433705 4 C s 306 9.680463 11 C py
75 -6.332428 3 C pz 103 5.698561 4 C py
Vector 101 Occ=0.000000D+00 E= 3.578034D-01
MO Center= 5.6D-01, -1.9D-01, 8.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.068148 2 C s 72 -19.604327 3 C s
159 -17.128229 6 C s 103 -11.906775 4 C py
75 -11.234149 3 C pz 101 10.190472 4 C s
161 -10.049653 6 C py 246 -8.531559 9 O s
130 7.633549 5 C s 393 -7.659164 19 H s
Vector 102 Occ=0.000000D+00 E= 3.595930D-01
MO Center= -4.4D-01, 7.6D-02, 8.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.448546 3 C s 130 -23.256632 5 C s
159 21.938151 6 C s 43 -19.268299 2 C s
74 18.510024 3 C py 101 -16.229953 4 C s
306 -10.254302 11 C py 104 -8.384240 4 C pz
275 7.815369 10 C s 393 -6.314776 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634038D-01
MO Center= 1.1D-01, 2.0D-02, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.044366 2 C s 130 -11.709378 5 C s
104 -9.318613 4 C pz 159 -8.034088 6 C s
132 -7.842094 5 C py 75 -7.658002 3 C pz
102 6.090231 4 C px 103 5.088175 4 C py
72 5.032714 3 C s 73 4.476481 3 C px
Vector 104 Occ=0.000000D+00 E= 3.663415D-01
MO Center= -3.5D-02, 1.5D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.286272 2 C s 159 -20.672196 6 C s
75 -12.663796 3 C pz 162 -9.988082 6 C pz
104 -9.744079 4 C pz 72 -9.019743 3 C s
130 -8.451280 5 C s 101 8.366653 4 C s
73 7.922942 3 C px 161 -7.862043 6 C py
Vector 105 Occ=0.000000D+00 E= 3.814039D-01
MO Center= 8.3D-02, 1.1D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.187846 3 C s 130 -22.122604 5 C s
43 9.984326 2 C s 104 -9.021452 4 C pz
74 8.079030 3 C py 132 -8.072377 5 C py
75 -7.373999 3 C pz 188 7.226943 7 O s
102 6.014646 4 C px 14 -5.964888 1 O s
Vector 106 Occ=0.000000D+00 E= 3.864334D-01
MO Center= -2.8D-01, 2.6D-01, 7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.584752 3 C s 130 -10.488524 5 C s
104 -5.652294 4 C pz 68 4.885438 3 C s
103 4.116369 4 C py 75 -3.889758 3 C pz
102 3.577921 4 C px 300 -3.399218 11 C s
275 -3.186683 10 C s 132 -2.941593 5 C py
Vector 107 Occ=0.000000D+00 E= 3.930653D-01
MO Center= 3.4D-01, -4.2D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.240189 3 C s 159 23.193151 6 C s
43 -23.008122 2 C s 101 -16.140133 4 C s
130 -14.101410 5 C s 74 13.436072 3 C py
219 9.597514 8 C py 275 9.498710 10 C s
75 8.567672 3 C pz 306 -6.970170 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291934D-01
MO Center= -2.2D-01, -5.6D-01, -1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.919738 5 C s 72 -12.045477 3 C s
75 11.935750 3 C pz 43 -10.762149 2 C s
104 8.238814 4 C pz 159 8.183344 6 C s
73 -7.288627 3 C px 133 6.636158 5 C pz
300 6.213325 11 C s 102 -5.398630 4 C px
Vector 109 Occ=0.000000D+00 E= 4.386097D-01
MO Center= -3.4D-02, -8.3D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.925723 2 C s 159 -7.097181 6 C s
72 -6.367479 3 C s 306 -4.873659 11 C py
300 4.616380 11 C s 39 -4.578846 2 C s
75 -4.058312 3 C pz 219 3.863084 8 C py
188 3.511802 7 O s 352 -3.303612 15 H s
Vector 110 Occ=0.000000D+00 E= 4.480897D-01
MO Center= 3.2D-01, -1.5D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.497950 2 C s 159 -28.433560 6 C s
75 -21.092695 3 C pz 101 15.354320 4 C s
72 -13.758426 3 C s 73 12.504568 3 C px
74 -10.199500 3 C py 188 9.061752 7 O s
132 -8.787268 5 C py 133 -8.464427 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606540D-01
MO Center= 4.3D-02, 1.2D+00, 3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.216769 5 C s 72 -12.052166 3 C s
75 7.626246 3 C pz 104 5.876378 4 C pz
132 4.749411 5 C py 73 -4.601655 3 C px
213 4.619481 8 C s 43 -4.535845 2 C s
14 -4.471325 1 O s 219 -4.254397 8 C py
Vector 112 Occ=0.000000D+00 E= 4.664393D-01
MO Center= 7.6D-02, -1.9D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.097299 2 C s 300 6.860805 11 C s
159 -5.857768 6 C s 155 -5.243400 6 C s
188 5.238899 7 O s 97 -4.479264 4 C s
162 4.459471 6 C pz 213 -4.077843 8 C s
130 -3.156383 5 C s 75 -3.016019 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802387D-01
MO Center= -5.0D-01, 9.4D-01, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.527717 3 C s 43 -15.858005 2 C s
159 13.042537 6 C s 130 -10.334402 5 C s
39 -7.440331 2 C s 101 -7.182642 4 C s
14 5.342564 1 O s 126 5.155759 5 C s
74 4.946216 3 C py 188 -4.902558 7 O s
Vector 114 Occ=0.000000D+00 E= 4.844136D-01
MO Center= 1.2D-01, 6.3D-01, -1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.765341 2 C s 219 -4.514367 8 C py
126 4.252522 5 C s 300 4.246826 11 C s
97 -3.959101 4 C s 75 -3.730122 3 C pz
271 -3.366830 10 C s 275 -3.112531 10 C s
159 -2.978925 6 C s 130 -2.920743 5 C s
Vector 115 Occ=0.000000D+00 E= 5.044242D-01
MO Center= -2.2D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.622235 4 C s 75 12.453120 3 C pz
130 12.042463 5 C s 43 -9.735737 2 C s
126 -8.281328 5 C s 159 8.164743 6 C s
73 -7.884624 3 C px 132 7.309353 5 C py
300 6.932241 11 C s 72 -6.012479 3 C s
center of mass
--------------
x = 0.06156861 y = 0.06941503 z = 0.08789312
moments of inertia (a.u.)
------------------
2951.637826893181 381.978239557759 676.826881982557
381.978239557759 1630.505914587112 -893.576573253825
676.826881982557 -893.576573253825 2142.838328627848
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.633201 -2.645729 -2.645729 5.924660
1 0 1 0 -0.868897 -0.686108 -0.686108 0.503319
1 0 0 1 -1.520659 -1.898125 -1.898125 2.275591
2 2 0 0 -47.706601 -136.002728 -136.002728 224.298856
2 1 1 0 5.466922 98.338805 98.338805 -191.210687
2 1 0 1 -1.871686 181.197651 181.197651 -364.266989
2 0 2 0 -51.883452 -500.390549 -500.390549 948.897647
2 0 1 1 -6.299132 -239.484537 -239.484537 472.669942
2 0 0 2 -46.163079 -355.627288 -355.627288 665.091497
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.524290 5.173526 4.743964 0.000011 0.000012 0.000009
2 C -2.311333 2.943162 4.272118 0.000010 -0.000018 0.000001
3 C -0.985843 1.899250 2.058111 -0.000125 0.000008 -0.000094
4 C 0.165313 3.480577 0.283824 -0.000047 0.000024 -0.000027
5 C 1.400980 2.420051 -1.752778 0.000090 -0.000020 0.000068
6 C 1.527187 -0.199822 -2.078056 -0.000588 0.000027 -0.000351
7 O 2.838916 -1.228852 -4.053218 -0.000034 0.000014 -0.000056
8 C 0.333747 -1.809089 -0.332954 0.001879 -0.000036 0.000423
9 O 0.322539 -4.384759 -0.385352 -0.003201 0.000056 -0.000400
10 C 0.480632 -5.750511 -2.716467 0.001525 -0.000040 0.000129
11 C -0.890181 -0.709489 1.718910 0.000435 -0.000027 0.000272
12 H -3.144541 1.506519 5.547682 -0.000018 0.000004 -0.000002
13 H 0.081200 5.503987 0.537509 -0.000002 -0.000002 0.000001
14 H 2.327651 3.617613 -3.132834 0.000021 -0.000007 0.000006
15 H 3.535726 0.107918 -5.069823 -0.000046 0.000008 -0.000023
16 H 0.047066 -7.695199 -2.220867 0.000242 -0.000041 0.000059
17 H 2.355775 -5.639030 -3.542220 -0.000065 0.000195 -0.000124
18 H -0.913564 -5.060558 -4.068933 -0.000143 -0.000159 0.000068
19 H -1.784983 -1.962023 3.065683 0.000057 0.000001 0.000040
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.32 |
----------------------------------------
| WALL | 0.01 | 15.40 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 24 -535.49136825 -2.1D-06 0.00080 0.00013 0.00411 0.01508 1680.7
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 1.21163 0.00001
2 Stretch 2 3 1.47302 0.00001
3 Stretch 2 12 1.10815 0.00000
4 Stretch 3 4 1.39745 -0.00001
5 Stretch 3 11 1.39303 0.00000
6 Stretch 4 5 1.37986 0.00000
7 Stretch 4 13 1.08004 -0.00000
8 Stretch 5 6 1.39862 -0.00000
9 Stretch 5 14 1.08416 0.00000
10 Stretch 6 7 1.36778 0.00001
11 Stretch 6 8 1.40600 0.00001
12 Stretch 7 15 0.96217 0.00000
13 Stretch 8 9 1.36328 0.00000
14 Stretch 8 11 1.39177 0.00001
15 Stretch 9 10 1.43214 0.00000
16 Stretch 10 16 1.08648 0.00000
17 Stretch 10 17 1.08584 0.00000
18 Stretch 10 18 1.09080 -0.00000
19 Stretch 11 19 1.08233 0.00000
20 Bend 1 2 3 124.99508 -0.00000
21 Bend 1 2 12 120.38088 -0.00000
22 Bend 2 3 4 121.15771 0.00000
23 Bend 2 3 11 119.43498 -0.00000
24 Bend 3 2 12 114.62403 0.00000
25 Bend 3 4 5 119.19524 -0.00001
26 Bend 3 4 13 119.48353 0.00000
27 Bend 3 11 8 122.12456 0.00001
28 Bend 3 11 19 120.40668 -0.00001
29 Bend 4 3 11 119.40630 0.00000
30 Bend 4 5 6 121.46016 0.00001
31 Bend 4 5 14 120.17979 -0.00000
32 Bend 5 4 13 121.32017 0.00001
33 Bend 5 6 7 120.85825 -0.00002
34 Bend 5 6 8 119.87421 -0.00000
35 Bend 6 5 14 118.35378 -0.00001
36 Bend 6 7 15 109.21105 -0.00001
37 Bend 6 8 9 126.45170 0.00007
38 Bend 6 8 11 117.91818 -0.00001
39 Bend 7 6 8 119.25706 0.00003
40 Bend 8 9 10 121.45319 0.00008
41 Bend 8 11 19 117.46863 -0.00000
42 Bend 9 8 11 115.58443 -0.00005
43 Bend 9 10 16 104.93570 -0.00002
44 Bend 9 10 17 111.87565 -0.00000
45 Bend 9 10 18 110.89917 0.00002
46 Bend 16 10 17 109.97294 -0.00000
47 Bend 16 10 18 109.42569 0.00001
48 Bend 17 10 18 109.62514 -0.00001
49 Torsion 1 2 3 4 0.11207 -0.00000
50 Torsion 1 2 3 11 -179.51880 -0.00001
51 Torsion 2 3 4 5 179.57001 -0.00000
52 Torsion 2 3 4 13 -0.06171 -0.00000
53 Torsion 2 3 11 8 -179.97143 -0.00000
54 Torsion 2 3 11 19 0.15776 -0.00000
55 Torsion 3 4 5 6 -0.04019 0.00001
56 Torsion 3 4 5 14 -179.11421 -0.00001
57 Torsion 3 11 8 6 0.84274 -0.00001
58 Torsion 3 11 8 9 178.54421 0.00007
59 Torsion 4 3 2 12 -179.86161 -0.00000
60 Torsion 4 3 11 8 0.39117 -0.00002
61 Torsion 4 3 11 19 -179.47964 -0.00001
62 Torsion 4 5 6 7 -177.51429 -0.00006
63 Torsion 4 5 6 8 1.29907 -0.00004
64 Torsion 5 4 3 11 -0.79901 0.00001
65 Torsion 5 6 7 15 -1.28734 -0.00001
66 Torsion 5 6 8 9 -179.08721 -0.00004
67 Torsion 5 6 8 11 -1.66480 0.00003
68 Torsion 6 5 4 13 179.58453 0.00002
69 Torsion 6 8 9 10 -29.64639 0.00080
70 Torsion 6 8 11 19 -179.28284 -0.00001
71 Torsion 7 6 5 14 1.57612 -0.00004
72 Torsion 7 6 8 9 -0.25481 -0.00002
73 Torsion 7 6 8 11 177.16760 0.00006
74 Torsion 8 6 5 14 -179.61052 -0.00001
75 Torsion 8 6 7 15 179.89208 -0.00004
76 Torsion 8 9 10 16 -168.77972 -0.00025
77 Torsion 8 9 10 17 72.00778 -0.00024
78 Torsion 8 9 10 18 -50.72531 -0.00024
79 Torsion 9 8 11 19 -1.58137 0.00006
80 Torsion 10 9 8 11 152.87877 0.00072
81 Torsion 11 3 2 12 0.50752 -0.00001
82 Torsion 11 3 4 13 179.56927 0.00001
83 Torsion 13 4 5 14 0.51052 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.3D-05 step= 1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28231E-07
Largest S eigenvalue : 8.42143E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.28D-07 1.59D-06 3.57D-06 6.01D-06 8.42D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1452.9
Time prior to 1st pass: 1452.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913008074 -1.12D+03 1.30D-04 4.01D-04 1457.8
d= 0,ls=0.0,diis 2 -535.4913710042 -7.02D-05 7.98D-06 3.15D-06 1462.8
d= 0,ls=0.0,diis 3 -535.4913717098 -7.06D-07 2.17D-06 4.30D-07 1467.8
Total DFT energy = -535.491371709795
One electron energy = -1881.090186879619
Coulomb energy = 836.459095252395
Exchange-Corr. energy = -72.238249278362
Nuclear repulsion energy = 581.377969195792
Numeric. integr. density = 79.999989178925
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019332D+01
MO Center= -2.9D-01, 1.3D+00, 7.3D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.442499 3 C s 60 0.354360 3 C s
88 -0.349313 4 C s 89 -0.279785 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097662D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466959 7 O s 184 0.319907 7 O s
238 0.182605 9 O s 176 -0.158469 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071009D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469735 9 O s 242 0.325520 9 O s
180 -0.200930 7 O s 184 -0.163327 7 O s
213 0.158614 8 C s 234 -0.158628 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046761D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483201 1 O s 10 0.315307 1 O s
35 0.215131 2 C s 2 -0.164861 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780795D-01
MO Center= 8.3D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221723 3 C s 296 0.216742 11 C s
93 0.209587 4 C s 122 0.198464 5 C s
151 0.173800 6 C s 209 0.172729 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804818D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260131 8 C s 93 0.236824 4 C s
122 0.202591 5 C s 267 0.192737 10 C s
296 -0.177437 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783905D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270827 3 C s 151 -0.249839 6 C s
122 -0.210312 5 C s 296 0.175822 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111989D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332452 10 C s 93 -0.170245 4 C s
151 0.156847 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671717D-01
MO Center= 6.8D-02, -7.7D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218375 11 C s 35 0.201426 2 C s
151 0.174267 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445830D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229617 4 C s 35 -0.188947 2 C s
122 -0.188026 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805169D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223829 2 C s 209 0.171487 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745945D-01
MO Center= 6.8D-01, -4.8D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194915 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342931D-01
MO Center= -9.2D-02, 8.5D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121726 9 O py 38 0.120336 2 C pz
321 0.111037 12 H s 96 -0.109591 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088012D-01
MO Center= -1.6D-02, -5.1D-01, 6.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163132 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911851D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191513 3 C s 130 -0.154632 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815698D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181294 9 O px 268 0.180917 10 C px
243 0.156739 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594477D-01
MO Center= -3.6D-02, 6.8D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139158 6 C s 299 0.137772 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501251D-01
MO Center= -1.2D-01, 4.1D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.128179 7 O py 298 0.119531 11 C py
8 0.118617 1 O py 391 -0.115536 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449398D-01
MO Center= 3.9D-02, -7.3D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.141731 10 C py 8 -0.127910 1 O py
Vector 30 Occ=2.000000D+00 E=-4.342222D-01
MO Center= 4.9D-01, -3.8D-01, -8.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193493 7 O px 185 0.169179 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216385D-01
MO Center= -8.4D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191486 1 O py 72 -0.180994 3 C s
182 -0.164539 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065591D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219208 1 O px 36 0.188553 2 C px
11 0.182058 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957711D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.193994 7 O py 186 0.159785 7 O py
96 -0.150966 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.856994D-01
MO Center= 5.6D-03, 2.3D-01, 1.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183693 4 C py 66 -0.154869 3 C py
Vector 35 Occ=2.000000D+00 E=-3.704207D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146848 7 O px 185 0.136437 7 O px
239 -0.132416 9 O px
Vector 36 Occ=2.000000D+00 E=-3.436854D-01
MO Center= 1.2D-01, -6.4D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189687 9 O pz 245 0.175888 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.267456D-01
MO Center= 2.1D-01, -1.0D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252665 9 O px 243 0.238677 9 O px
235 0.174010 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660978D-01
MO Center= 7.4D-02, 4.8D-01, 8.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189030 5 C px 297 -0.178938 11 C px
127 0.167342 5 C px 301 -0.156444 11 C px
Vector 39 Occ=2.000000D+00 E=-2.619737D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325313 1 O pz 13 0.303033 1 O pz
5 0.225248 1 O pz 43 0.204425 2 C s
7 -0.180066 1 O px 11 -0.167835 1 O px
322 -0.164726 12 H s
Vector 40 Occ=2.000000D+00 E=-2.357888D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207489 9 O px 243 0.203748 9 O px
210 -0.161973 8 C px 214 -0.157531 8 C px
Vector 41 Occ=0.000000D+00 E=-6.736997D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274478 2 C px 156 0.208387 6 C px
11 -0.201721 1 O px 36 0.202490 2 C px
102 -0.189137 4 C px 7 -0.186320 1 O px
73 0.183992 3 C px 42 0.166752 2 C pz
152 0.156449 6 C px 158 0.153555 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.004910D-02
MO Center= 1.5D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.523827 8 C py 305 -0.476486 11 C px
275 0.460968 10 C s 131 -0.434914 5 C px
220 0.427638 8 C pz 218 0.340114 8 C px
102 0.337406 4 C px 307 -0.316237 11 C pz
133 -0.294881 5 C pz 127 -0.280616 5 C px
Vector 43 Occ=0.000000D+00 E=-2.473420D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -1.717453 14 H s 275 1.565652 10 C s
43 1.106657 2 C s 353 -1.088877 15 H s
133 -1.075199 5 C pz 75 -0.913447 3 C pz
131 0.777857 5 C px 219 0.702699 8 C py
383 -0.577907 18 H s 132 0.567715 5 C py
Vector 44 Occ=0.000000D+00 E=-3.136434D-03
MO Center= -1.7D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.230803 10 C s 43 1.860028 2 C s
393 -1.614095 19 H s 383 -1.485919 18 H s
363 -1.388232 16 H s 130 -1.374016 5 C s
343 1.134075 14 H s 75 -1.077894 3 C pz
306 -1.053906 11 C py 307 1.046293 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.511730D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.490134 3 C s 343 -2.390343 14 H s
43 2.348344 2 C s 133 -2.054664 5 C pz
393 -2.002735 19 H s 323 -1.959982 12 H s
75 -1.684538 3 C pz 130 -1.406346 5 C s
306 -1.384819 11 C py 131 1.349796 5 C px
Vector 46 Occ=0.000000D+00 E= 1.497212D-02
MO Center= 1.6D-04, 3.1D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.272795 5 C s 275 2.246351 10 C s
333 -2.214696 13 H s 393 2.083610 19 H s
43 -1.897011 2 C s 343 -1.673048 14 H s
72 -1.640668 3 C s 306 1.553132 11 C py
103 1.476180 4 C py 383 -1.239059 18 H s
Vector 47 Occ=0.000000D+00 E= 2.310934D-02
MO Center= -1.2D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.452859 3 C s 383 -2.390200 18 H s
130 -2.363838 5 C s 363 2.140964 16 H s
275 -1.704663 10 C s 373 1.564720 17 H s
219 -1.203446 8 C py 75 -1.131133 3 C pz
102 0.938471 4 C px 104 -0.883839 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.729651D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.534027 3 C s 130 -5.280780 5 C s
323 2.869176 12 H s 43 -2.484495 2 C s
104 -2.447249 4 C pz 101 -2.190724 4 C s
162 1.836476 6 C pz 393 -1.781211 19 H s
74 1.418450 3 C py 159 1.403587 6 C s
Vector 49 Occ=0.000000D+00 E= 2.918330D-02
MO Center= 1.6D-01, -9.3D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.103521 5 C s 363 3.005719 16 H s
43 2.950087 2 C s 333 -2.714647 13 H s
103 2.695064 4 C py 275 2.618599 10 C s
159 -2.302341 6 C s 277 1.942468 10 C py
393 1.829195 19 H s 373 -1.803874 17 H s
Vector 50 Occ=0.000000D+00 E= 3.755800D-02
MO Center= -4.7D-02, -6.7D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.113433 2 C s 383 2.361882 18 H s
159 -2.322531 6 C s 75 -2.007874 3 C pz
373 -2.013309 17 H s 333 -1.710747 13 H s
72 -1.475489 3 C s 101 1.427265 4 C s
132 -1.216044 5 C py 103 1.195548 4 C py
Vector 51 Occ=0.000000D+00 E= 4.834318D-02
MO Center= -8.8D-02, -1.9D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.136846 3 C s 343 -3.637161 14 H s
393 -3.426362 19 H s 130 -3.236948 5 C s
363 3.192503 16 H s 333 2.772292 13 H s
373 -2.745944 17 H s 133 -2.444998 5 C pz
307 2.100104 11 C pz 103 -2.064388 4 C py
Vector 52 Occ=0.000000D+00 E= 5.671589D-02
MO Center= 1.0D-01, 4.9D-01, 2.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.098602 14 H s 333 -4.250325 13 H s
132 -3.745820 5 C py 219 -3.012540 8 C py
393 -2.771465 19 H s 101 2.756964 4 C s
103 2.733833 4 C py 323 2.686660 12 H s
74 -2.215556 3 C py 353 -2.183697 15 H s
Vector 53 Occ=0.000000D+00 E= 6.014242D-02
MO Center= -2.1D-02, 3.7D-01, 9.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.854152 3 C s 130 -4.554713 5 C s
343 3.142109 14 H s 393 -2.958701 19 H s
104 -2.392214 4 C pz 333 -2.366782 13 H s
323 2.215039 12 H s 73 2.202376 3 C px
373 2.028381 17 H s 103 1.993060 4 C py
Vector 54 Occ=0.000000D+00 E= 6.680946D-02
MO Center= 5.3D-01, -8.8D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.454474 3 C s 43 -8.169726 2 C s
130 -6.264201 5 C s 101 -5.829673 4 C s
159 5.737632 6 C s 74 3.637255 3 C py
161 2.381737 6 C py 275 2.215494 10 C s
73 -1.924956 3 C px 46 1.840600 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.114279D-02
MO Center= -8.1D-01, 5.5D-02, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.497707 3 C s 130 -8.408684 5 C s
101 -3.482925 4 C s 43 -3.192623 2 C s
104 -2.844311 4 C pz 75 -2.723977 3 C pz
159 2.352108 6 C s 307 2.336768 11 C pz
393 -2.306669 19 H s 102 2.206899 4 C px
Vector 56 Occ=0.000000D+00 E= 8.430362D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.421169 2 C s 75 -11.103437 3 C pz
159 -9.671114 6 C s 133 -8.595669 5 C pz
73 7.008308 3 C px 101 6.287117 4 C s
343 -5.650746 14 H s 131 5.548249 5 C px
130 -5.015106 5 C s 161 -4.434907 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663715D-02
MO Center= -7.8D-02, 1.0D+00, 5.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.714374 2 C s 159 -8.834444 6 C s
101 6.446485 4 C s 75 -5.477620 3 C pz
72 -4.744568 3 C s 74 -3.961052 3 C py
333 -3.943117 13 H s 132 -3.848281 5 C py
133 -3.411656 5 C pz 103 3.015255 4 C py
Vector 58 Occ=0.000000D+00 E= 9.586151D-02
MO Center= -2.8D-01, -9.1D-01, 2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.647632 2 C s 219 6.447098 8 C py
306 -4.208603 11 C py 275 3.860145 10 C s
75 -3.700298 3 C pz 373 3.585359 17 H s
133 -3.412754 5 C pz 383 -3.253831 18 H s
393 -3.191064 19 H s 130 -2.968617 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011123D-01
MO Center= 3.8D-01, -3.7D-01, -3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.768045 2 C s 219 5.360171 8 C py
159 -3.385042 6 C s 306 -3.149233 11 C py
275 3.088832 10 C s 131 2.914134 5 C px
343 -2.873826 14 H s 160 -2.810649 6 C px
133 -2.601281 5 C pz 75 -2.397378 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.056069D-01
MO Center= -1.3D-01, -6.3D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.145001 2 C s 75 -9.567792 3 C pz
159 -9.161136 6 C s 275 -7.537094 10 C s
133 -7.477567 5 C pz 393 -6.548254 19 H s
130 -6.392401 5 C s 73 5.792446 3 C px
162 5.187435 6 C pz 101 5.090915 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122772D-01
MO Center= 5.9D-01, 1.0D+00, -8.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.068719 2 C s 72 -13.434718 3 C s
159 -12.512321 6 C s 132 -6.231367 5 C py
343 5.766021 14 H s 101 5.479689 4 C s
75 -4.711403 3 C pz 46 -4.625189 2 C pz
74 -4.214545 3 C py 161 -4.053018 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142417D-01
MO Center= -9.6D-01, -1.6D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.992267 3 C s 275 8.921938 10 C s
307 6.221920 11 C pz 393 -6.139843 19 H s
130 -5.263351 5 C s 306 -4.734368 11 C py
305 -4.377699 11 C px 323 -3.813640 12 H s
75 -3.229124 3 C pz 74 3.071013 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188426D-01
MO Center= 4.0D-01, 6.0D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.849042 3 C s 130 -10.078222 5 C s
159 7.507330 6 C s 275 7.097078 10 C s
43 -6.373494 2 C s 101 -5.797990 4 C s
74 5.568122 3 C py 104 -3.749483 4 C pz
103 3.510030 4 C py 343 -3.350025 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259661D-01
MO Center= -1.6D-02, -1.7D+00, -5.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.580752 3 C s 43 -15.244000 2 C s
130 -14.547877 5 C s 159 12.392675 6 C s
275 -12.041835 10 C s 219 -8.734632 8 C py
101 -7.508958 4 C s 162 5.926228 6 C pz
74 5.631911 3 C py 161 4.887952 6 C py
Vector 65 Occ=0.000000D+00 E= 1.280522D-01
MO Center= -2.7D-01, -9.0D-01, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.488583 2 C s 159 -9.080562 6 C s
72 -5.822492 3 C s 275 -5.629023 10 C s
101 4.928045 4 C s 75 -4.730509 3 C pz
219 4.239437 8 C py 73 4.190481 3 C px
306 -4.200871 11 C py 161 -3.642684 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314778D-01
MO Center= -2.2D-01, 3.2D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.210066 3 C s 130 -6.674407 5 C s
43 4.375766 2 C s 323 -3.960046 12 H s
104 -3.851966 4 C pz 363 3.383650 16 H s
74 3.338006 3 C py 219 3.145017 8 C py
277 2.752043 10 C py 131 2.713666 5 C px
Vector 67 Occ=0.000000D+00 E= 1.396061D-01
MO Center= -5.2D-02, -9.4D-01, 2.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.460526 16 H s 277 4.076944 10 C py
373 -3.435795 17 H s 275 2.798448 10 C s
305 -2.365794 11 C px 306 2.367286 11 C py
74 -2.350658 3 C py 162 2.176441 6 C pz
383 -2.109109 18 H s 218 1.907714 8 C px
Vector 68 Occ=0.000000D+00 E= 1.405590D-01
MO Center= -5.4D-01, -4.7D-01, 6.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.453405 3 C s 43 -13.037414 2 C s
159 11.525698 6 C s 101 -7.306987 4 C s
74 6.502498 3 C py 130 -6.240592 5 C s
75 5.544067 3 C pz 46 5.178133 2 C pz
220 4.294527 8 C pz 161 4.216364 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455251D-01
MO Center= -5.2D-01, 3.0D-01, 6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.299089 2 C s 159 -10.571788 6 C s
132 -8.338689 5 C py 73 7.826722 3 C px
104 -7.691768 4 C pz 75 -7.452288 3 C pz
130 -7.386506 5 C s 46 -6.919162 2 C pz
323 6.183592 12 H s 101 6.126750 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492369D-01
MO Center= -3.0D-01, 3.0D-01, 1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.746614 3 C s 130 -6.250744 5 C s
104 -5.250665 4 C pz 103 -5.149657 4 C py
101 -4.926328 4 C s 323 4.941586 12 H s
159 4.896191 6 C s 275 -4.803991 10 C s
43 -4.362220 2 C s 102 3.910808 4 C px
Vector 71 Occ=0.000000D+00 E= 1.506071D-01
MO Center= 5.1D-01, 1.3D+00, -9.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.952005 2 C s 159 -9.210344 6 C s
103 8.734295 4 C py 132 -8.476206 5 C py
333 -8.496260 13 H s 75 -7.768463 3 C pz
101 7.301564 4 C s 130 -6.853572 5 C s
102 6.008796 4 C px 343 5.725147 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602202D-01
MO Center= 3.4D-02, 5.3D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.469208 14 H s 132 -7.157782 5 C py
133 5.785132 5 C pz 162 -5.785514 6 C pz
72 -4.934975 3 C s 220 4.721492 8 C pz
103 4.486973 4 C py 333 -3.750771 13 H s
393 -3.129004 19 H s 353 -3.041020 15 H s
Vector 73 Occ=0.000000D+00 E= 1.638645D-01
MO Center= 4.0D-01, -4.1D-01, 4.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.536418 2 C s 159 -11.974310 6 C s
75 -10.956942 3 C pz 72 -10.205634 3 C s
101 8.108749 4 C s 133 -5.219480 5 C pz
393 -5.003956 19 H s 307 4.961763 11 C pz
219 -3.916262 8 C py 44 3.895531 2 C px
Vector 74 Occ=0.000000D+00 E= 1.642739D-01
MO Center= -3.7D-01, -8.5D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.907582 3 C s 130 -25.162191 5 C s
101 -12.015874 4 C s 43 -11.408167 2 C s
104 -11.286453 4 C pz 159 10.489803 6 C s
74 10.218661 3 C py 393 -8.440268 19 H s
102 6.636173 4 C px 161 5.379359 6 C py
Vector 75 Occ=0.000000D+00 E= 1.707809D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.658703 3 C s 130 -5.587405 5 C s
103 5.189119 4 C py 43 -4.461762 2 C s
333 -4.304488 13 H s 306 3.785142 11 C py
307 3.431833 11 C pz 343 3.429951 14 H s
132 -3.213860 5 C py 45 2.926625 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810741D-01
MO Center= -4.3D-01, 5.6D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.217646 2 C s 130 -9.718885 5 C s
72 6.995380 3 C s 75 -6.749834 3 C pz
133 -6.286509 5 C pz 102 6.029400 4 C px
333 5.806285 13 H s 159 -5.176202 6 C s
104 -5.136456 4 C pz 103 -4.908199 4 C py
Vector 77 Occ=0.000000D+00 E= 1.822219D-01
MO Center= 5.0D-01, -1.0D+00, -9.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.524904 5 C s 43 -18.388527 2 C s
104 14.819671 4 C pz 72 -13.762362 3 C s
75 12.118679 3 C pz 159 9.900924 6 C s
132 8.339793 5 C py 73 -7.696212 3 C px
102 -7.588629 4 C px 131 -6.421469 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928441D-01
MO Center= 1.6D-01, 1.8D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.940019 2 C s 72 -17.611923 3 C s
159 -15.212915 6 C s 101 9.174713 4 C s
46 -6.127256 2 C pz 73 5.391399 3 C px
131 4.994859 5 C px 74 -4.717106 3 C py
104 -4.500720 4 C pz 130 4.521344 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977725D-01
MO Center= -7.8D-02, -4.4D-02, 8.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.350927 2 C s 130 -10.937478 5 C s
75 -10.637002 3 C pz 159 -10.346702 6 C s
73 10.207380 3 C px 161 -7.743056 6 C py
131 7.505564 5 C px 133 -6.485307 5 C pz
306 -6.443454 11 C py 104 -6.041572 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.022418D-01
MO Center= 2.5D-01, 1.1D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.894840 3 C s 130 -36.553214 5 C s
104 -16.565649 4 C pz 101 -13.913288 4 C s
74 10.818212 3 C py 159 10.136988 6 C s
102 9.623779 4 C px 43 -8.702330 2 C s
161 6.883788 6 C py 132 -5.550092 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072158D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.098927 3 C s 130 -31.924160 5 C s
133 -14.423943 5 C pz 219 13.644102 8 C py
74 12.820422 3 C py 75 -12.648074 3 C pz
104 -10.536974 4 C pz 162 10.552142 6 C pz
101 -10.141445 4 C s 275 9.357432 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242875D-01
MO Center= -2.7D-01, -4.1D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.049638 2 C s 159 -16.230955 6 C s
72 -11.823170 3 C s 132 -9.958284 5 C py
219 -8.558085 8 C py 104 -8.359105 4 C pz
46 -7.522283 2 C pz 162 6.164140 6 C pz
101 5.951264 4 C s 102 5.718204 4 C px
Vector 83 Occ=0.000000D+00 E= 2.351206D-01
MO Center= 4.2D-01, -4.2D-01, -2.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.560030 3 C s 219 -12.482609 8 C py
275 -11.578122 10 C s 130 -9.214521 5 C s
73 6.887295 3 C px 220 -5.716490 8 C pz
104 -5.108011 4 C pz 75 -4.840270 3 C pz
213 4.446952 8 C s 217 4.288996 8 C s
Vector 84 Occ=0.000000D+00 E= 2.412095D-01
MO Center= 4.4D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.919872 5 C s 72 47.196934 3 C s
104 -26.210891 4 C pz 75 -24.068252 3 C pz
43 19.058871 2 C s 102 18.393325 4 C px
133 -15.725410 5 C pz 132 -14.098586 5 C py
73 12.660476 3 C px 103 11.427458 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460317D-01
MO Center= 5.9D-02, -9.8D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.636316 3 C s 130 -14.640256 5 C s
101 -14.449571 4 C s 159 13.281234 6 C s
43 -12.303348 2 C s 275 11.241783 10 C s
74 9.916613 3 C py 219 8.563777 8 C py
75 7.389300 3 C pz 104 -7.358666 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.518624D-01
MO Center= 4.7D-01, -7.0D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.916770 5 C s 72 22.698466 3 C s
104 -12.641876 4 C pz 75 -11.847127 3 C pz
132 -11.105320 5 C py 73 10.862675 3 C px
219 -10.133356 8 C py 43 9.925130 2 C s
133 -6.907012 5 C pz 306 6.825577 11 C py
Vector 87 Occ=0.000000D+00 E= 2.576842D-01
MO Center= 2.2D-01, 2.4D-01, 5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.287990 3 C s 130 -18.697612 5 C s
104 -11.969051 4 C pz 219 10.756580 8 C py
306 -8.585327 11 C py 101 -7.329438 4 C s
74 7.273870 3 C py 393 -5.873847 19 H s
102 4.935545 4 C px 73 4.840488 3 C px
Vector 88 Occ=0.000000D+00 E= 2.618082D-01
MO Center= 1.5D-01, 6.9D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.842127 2 C s 72 -44.412500 3 C s
159 -40.046585 6 C s 101 25.473566 4 C s
75 -19.899543 3 C pz 74 -16.190843 3 C py
161 -14.769804 6 C py 73 12.139074 3 C px
130 11.145475 5 C s 162 -10.866197 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670917D-01
MO Center= -3.5D-01, 1.5D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.421174 2 C s 159 -39.816897 6 C s
72 -26.581264 3 C s 75 -25.853410 3 C pz
101 22.848906 4 C s 132 -18.557128 5 C py
73 15.178833 3 C px 275 10.544370 10 C s
104 -10.028509 4 C pz 74 -9.586175 3 C py
Vector 90 Occ=0.000000D+00 E= 2.726437D-01
MO Center= -2.8D-01, 5.7D-01, 7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.756244 3 C s 130 -15.932086 5 C s
43 -8.090957 2 C s 133 -7.742533 5 C pz
275 7.364361 10 C s 307 7.149081 11 C pz
101 -6.769130 4 C s 162 6.756945 6 C pz
75 -5.880530 3 C pz 159 5.777637 6 C s
Vector 91 Occ=0.000000D+00 E= 2.770700D-01
MO Center= 7.5D-01, 6.2D-02, -9.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.331861 2 C s 159 -29.434765 6 C s
75 -22.715762 3 C pz 133 -16.093138 5 C pz
73 13.864333 3 C px 101 13.546361 4 C s
130 -13.032741 5 C s 104 -11.382217 4 C pz
131 10.047068 5 C px 72 -9.130767 3 C s
Vector 92 Occ=0.000000D+00 E= 2.873583D-01
MO Center= -1.9D-02, -2.4D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.231076 3 C s 130 -24.278055 5 C s
275 -17.625721 10 C s 104 -13.643175 4 C pz
219 -10.117294 8 C py 102 8.605324 4 C px
132 -7.777065 5 C py 75 -6.878008 3 C pz
133 -6.392633 5 C pz 307 6.096199 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901782D-01
MO Center= -1.7D-01, 3.1D-01, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.793521 2 C s 130 -19.592126 5 C s
75 -15.041770 3 C pz 72 13.944407 3 C s
275 -13.544074 10 C s 132 -12.297856 5 C py
104 -11.923137 4 C pz 159 -10.354382 6 C s
73 9.220726 3 C px 102 7.536918 4 C px
Vector 94 Occ=0.000000D+00 E= 2.936140D-01
MO Center= 8.8D-03, 7.3D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.727995 3 C pz 72 10.467605 3 C s
307 10.433837 11 C pz 220 -10.310719 8 C pz
219 -10.252541 8 C py 130 -9.098519 5 C s
133 -7.730513 5 C pz 73 6.193993 3 C px
162 5.941961 6 C pz 104 -5.888355 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.044973D-01
MO Center= -4.7D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.321829 5 C s 43 -28.296389 2 C s
72 -26.554250 3 C s 104 25.607017 4 C pz
75 22.651715 3 C pz 132 21.367883 5 C py
159 16.646355 6 C s 102 -16.305703 4 C px
73 -13.528108 3 C px 46 9.572662 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136418D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.440906 3 C s 43 -12.034158 2 C s
130 -12.085861 5 C s 159 10.082796 6 C s
101 -8.505778 4 C s 74 7.325094 3 C py
275 5.604531 10 C s 161 4.923721 6 C py
160 -3.796644 6 C px 213 -3.692752 8 C s
Vector 97 Occ=0.000000D+00 E= 3.232338D-01
MO Center= -5.2D-02, -4.3D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.894275 3 C s 130 -32.073529 5 C s
43 -22.134766 2 C s 159 20.287100 6 C s
101 -17.523617 4 C s 104 -14.593605 4 C pz
74 13.257520 3 C py 161 9.957082 6 C py
102 9.311141 4 C px 219 -6.609259 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291213D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.883388 3 C s 130 -32.464247 5 C s
43 17.622955 2 C s 104 -15.869744 4 C pz
75 -13.498337 3 C pz 133 -13.511370 5 C pz
74 12.635345 3 C py 102 9.964760 4 C px
73 8.324702 3 C px 131 8.009407 5 C px
Vector 99 Occ=0.000000D+00 E= 3.389038D-01
MO Center= 4.0D-01, 6.2D-03, 9.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.061890 5 C s 72 8.355243 3 C s
246 6.056852 9 O s 161 5.720802 6 C py
132 -5.689990 5 C py 104 -5.606923 4 C pz
101 -5.371377 4 C s 343 5.332427 14 H s
126 -5.138443 5 C s 219 -5.073836 8 C py
Vector 100 Occ=0.000000D+00 E= 3.487499D-01
MO Center= 4.3D-01, -3.9D-01, -8.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.143333 2 C s 159 -16.801166 6 C s
72 -16.383700 3 C s 74 -13.459155 3 C py
219 -11.738046 8 C py 132 -10.554840 5 C py
101 10.453758 4 C s 306 9.757513 11 C py
75 -6.270716 3 C pz 103 5.788696 4 C py
Vector 101 Occ=0.000000D+00 E= 3.576225D-01
MO Center= 6.0D-01, -2.3D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.798085 3 C s 43 22.016964 2 C s
159 -19.064383 6 C s 75 -11.762229 3 C pz
101 11.587011 4 C s 103 -11.205091 4 C py
161 -10.320495 6 C py 130 8.891401 5 C s
246 -8.362241 9 O s 74 -7.591416 3 C py
Vector 102 Occ=0.000000D+00 E= 3.597176D-01
MO Center= -4.4D-01, 5.2D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.208208 3 C s 130 -22.323873 5 C s
159 21.082638 6 C s 43 -18.435903 2 C s
74 18.070260 3 C py 101 -15.623612 4 C s
306 -10.730081 11 C py 104 -8.150657 4 C pz
275 7.618356 10 C s 393 -6.875326 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634435D-01
MO Center= 1.1D-01, 2.7D-02, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.484392 2 C s 130 -12.098889 5 C s
104 -9.341391 4 C pz 132 -7.919514 5 C py
159 -7.507577 6 C s 75 -7.303005 3 C pz
102 6.118390 4 C px 72 5.720792 3 C s
103 5.403749 4 C py 188 -4.669567 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662464D-01
MO Center= -3.1D-02, 1.4D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.192814 2 C s 159 -20.574633 6 C s
75 -12.670533 3 C pz 162 -10.008511 6 C pz
104 -9.723662 4 C pz 72 -9.045402 3 C s
130 -8.487953 5 C s 101 8.277152 4 C s
73 7.936164 3 C px 161 -7.850035 6 C py
Vector 105 Occ=0.000000D+00 E= 3.811039D-01
MO Center= 8.6D-02, 1.4D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.788340 5 C s 72 21.570440 3 C s
43 10.334964 2 C s 104 -8.839960 4 C pz
132 -8.087450 5 C py 74 7.949697 3 C py
75 -7.376294 3 C pz 188 7.147534 7 O s
14 -5.988797 1 O s 102 5.921318 4 C px
Vector 106 Occ=0.000000D+00 E= 3.863979D-01
MO Center= -2.7D-01, 2.2D-01, 7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.664110 3 C s 130 -11.124821 5 C s
104 -5.857639 4 C pz 68 4.925633 3 C s
103 4.306322 4 C py 75 -3.842804 3 C pz
102 3.698910 4 C px 300 -3.480598 11 C s
275 -3.100970 10 C s 132 -2.985002 5 C py
Vector 107 Occ=0.000000D+00 E= 3.926990D-01
MO Center= 3.2D-01, -3.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.513985 3 C s 159 23.004129 6 C s
43 -22.731993 2 C s 101 -16.029075 4 C s
130 -14.251604 5 C s 74 13.435181 3 C py
219 9.456676 8 C py 275 9.364949 10 C s
75 8.454929 3 C pz 306 -6.980718 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292298D-01
MO Center= -2.3D-01, -5.3D-01, 4.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.911804 5 C s 72 -12.191708 3 C s
75 11.855658 3 C pz 43 -10.479457 2 C s
104 8.172895 4 C pz 159 8.028271 6 C s
73 -7.230236 3 C px 133 6.601879 5 C pz
300 6.341870 11 C s 102 -5.344868 4 C px
Vector 109 Occ=0.000000D+00 E= 4.381438D-01
MO Center= -2.3D-02, -8.0D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.805256 2 C s 159 -7.821991 6 C s
72 -6.518719 3 C s 75 -4.780882 3 C pz
306 -4.721031 11 C py 39 -4.594574 2 C s
300 4.352797 11 C s 219 3.862867 8 C py
188 3.670104 7 O s 101 3.425312 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478198D-01
MO Center= 3.1D-01, -2.2D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.782619 2 C s 159 -27.940898 6 C s
75 -20.812419 3 C pz 101 15.026502 4 C s
72 -13.517415 3 C s 73 12.276608 3 C px
74 -10.174095 3 C py 188 8.818078 7 O s
132 -8.588157 5 C py 133 -8.266383 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.607082D-01
MO Center= 3.8D-02, 1.2D+00, 3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.133118 5 C s 72 -12.453914 3 C s
75 7.250864 3 C pz 104 5.757560 4 C pz
132 4.533183 5 C py 213 4.490679 8 C s
14 -4.449731 1 O s 219 -4.412532 8 C py
73 -4.344584 3 C px 275 -4.297506 10 C s
Vector 112 Occ=0.000000D+00 E= 4.664793D-01
MO Center= 8.1D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.445007 2 C s 300 6.732275 11 C s
159 -6.057376 6 C s 155 -5.414015 6 C s
188 5.423298 7 O s 97 -4.576446 4 C s
162 4.552341 6 C pz 213 -4.128546 8 C s
130 -3.914482 5 C s 75 -3.400857 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.804294D-01
MO Center= -5.0D-01, 9.4D-01, 7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.521560 3 C s 43 -15.958046 2 C s
159 13.080040 6 C s 130 -10.102589 5 C s
39 -7.452809 2 C s 101 -7.112878 4 C s
14 5.364525 1 O s 126 5.173034 5 C s
188 -5.003366 7 O s 219 -4.929841 8 C py
Vector 114 Occ=0.000000D+00 E= 4.842090D-01
MO Center= 1.2D-01, 6.3D-01, -1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.358389 2 C s 219 -4.510239 8 C py
300 4.325396 11 C s 126 4.137750 5 C s
97 -4.008412 4 C s 75 -3.956686 3 C pz
159 -3.481260 6 C s 271 -3.260866 10 C s
275 -3.178464 10 C s 101 3.044926 4 C s
Vector 115 Occ=0.000000D+00 E= 5.045435D-01
MO Center= -2.2D-01, 9.9D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.641179 4 C s 75 12.455682 3 C pz
130 12.054418 5 C s 43 -9.740011 2 C s
126 -8.273369 5 C s 159 8.196968 6 C s
73 -7.867186 3 C px 132 7.315292 5 C py
300 6.928574 11 C s 72 -5.954231 3 C s
center of mass
--------------
x = 0.06102065 y = 0.06923949 z = 0.08832924
moments of inertia (a.u.)
------------------
2951.971530311389 382.313278056110 676.685159488255
382.313278056110 1630.398310342567 -893.813795865569
676.685159488255 -893.813795865569 2142.292694057436
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.630082 -2.628168 -2.628168 5.886418
1 0 1 0 -0.869810 -0.680369 -0.680369 0.490927
1 0 0 1 -1.522120 -1.914207 -1.914207 2.306294
2 2 0 0 -47.742535 -135.863718 -135.863718 223.984901
2 1 1 0 5.452997 98.453981 98.453981 -191.454966
2 1 0 1 -1.857308 181.167972 181.167972 -364.193252
2 0 2 0 -51.885364 -500.362538 -500.362538 948.839712
2 0 1 1 -6.296564 -239.543281 -239.543281 472.789998
2 0 0 2 -46.122296 -355.745303 -355.745303 665.368310
Line search:
step= 1.00 grad=-5.7D-06 hess= 2.2D-06 energy= -535.491372 mode=accept
new step= 1.00 predicted energy= -535.491372
--------
Step 25
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33519397 2.73796961 2.51092172
2 C 6.0000 -1.22198975 1.55764703 2.26179096
3 C 6.0000 -0.52203096 1.00503999 1.08940614
4 C 6.0000 0.08592488 1.84169705 0.14958531
5 C 6.0000 0.73962963 1.28031283 -0.92817249
6 C 6.0000 0.80685816 -0.10610742 -1.09967989
7 O 8.0000 1.50250063 -0.65119532 -2.14361692
8 C 6.0000 0.17545480 -0.95747285 -0.17591383
9 O 8.0000 0.16887147 -2.32038494 -0.20413450
10 C 6.0000 0.25654304 -3.04247693 -1.43778900
11 C 6.0000 -0.47094816 -0.37551523 0.91057383
12 H 1.0000 -1.66120396 0.79750165 2.93799267
13 H 1.0000 0.04065608 2.91248853 0.28317982
14 H 1.0000 1.23004453 1.91388781 -1.65856402
15 H 1.0000 1.86480002 0.05590726 -2.68630270
16 H 1.0000 0.01234278 -4.06917306 -1.17943252
17 H 1.0000 1.25424295 -2.99455818 -1.86391843
18 H 1.0000 -0.46892954 -2.66788866 -2.16093751
19 H 1.0000 -0.94306915 -1.03823955 1.62425221
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3779691958
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.8864182584 0.4909269595 2.3062937770
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28231E-07
Largest S eigenvalue : 8.42143E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.28D-07 1.59D-06 3.57D-06 6.01D-06 8.42D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1468.1
Time prior to 1st pass: 1468.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913717161 -1.12D+03 3.12D-06 4.12D-07 1473.0
d= 0,ls=0.0,diis 2 -535.4913715608 1.55D-07 2.10D-06 1.75D-06 1478.0
Total DFT energy = -535.491371560842
One electron energy = -1881.090408633993
Coulomb energy = 836.459438043724
Exchange-Corr. energy = -72.238370166365
Nuclear repulsion energy = 581.377969195792
Numeric. integr. density = 79.999989177495
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019331D+01
MO Center= -2.6D-01, 1.4D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.426447 3 C s 88 -0.368837 4 C s
60 0.341508 3 C s 89 -0.295422 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097626D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466772 7 O s 184 0.319761 7 O s
238 0.183044 9 O s 176 -0.158405 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071025D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469569 9 O s 242 0.325427 9 O s
180 -0.201362 7 O s 184 -0.163625 7 O s
213 0.158656 8 C s 234 -0.158573 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046799D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483215 1 O s 10 0.315312 1 O s
35 0.215122 2 C s 2 -0.164864 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780619D-01
MO Center= 8.3D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221770 3 C s 296 0.216811 11 C s
93 0.209555 4 C s 122 0.198379 5 C s
151 0.173743 6 C s 209 0.172768 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804790D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260421 8 C s 93 0.236929 4 C s
122 0.201847 5 C s 267 0.192938 10 C s
296 -0.176782 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783720D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270550 3 C s 151 -0.249684 6 C s
122 -0.211046 5 C s 296 0.176405 11 C s
Vector 18 Occ=2.000000D+00 E=-7.112047D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332457 10 C s 93 -0.170302 4 C s
151 0.156815 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671682D-01
MO Center= 6.8D-02, -7.6D-02, 1.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218338 11 C s 35 0.201538 2 C s
151 0.174353 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445633D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229596 4 C s 35 -0.188877 2 C s
122 -0.188112 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805229D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223769 2 C s 209 0.171442 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745677D-01
MO Center= 6.8D-01, -4.8D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194965 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342883D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121724 9 O py 38 0.120388 2 C pz
321 0.111082 12 H s 96 -0.109556 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088103D-01
MO Center= -1.6D-02, -5.1D-01, 6.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163122 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911803D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191547 3 C s 130 -0.154669 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815821D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181343 9 O px 268 0.180985 10 C px
243 0.156779 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594435D-01
MO Center= -3.6D-02, 6.8D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139166 6 C s 299 0.137680 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501232D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127719 7 O py 8 0.119068 1 O py
298 0.119505 11 C py 10 0.115393 1 O s
391 -0.115635 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449477D-01
MO Center= 4.0D-02, -7.3D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.141587 10 C py 8 -0.127614 1 O py
Vector 30 Occ=2.000000D+00 E=-4.342071D-01
MO Center= 4.9D-01, -3.7D-01, -8.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193465 7 O px 185 0.169158 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216443D-01
MO Center= -8.3D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191394 1 O py 72 -0.180931 3 C s
182 -0.164411 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065721D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219268 1 O px 36 0.188559 2 C px
11 0.182104 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957557D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194068 7 O py 186 0.159855 7 O py
96 -0.151031 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.856953D-01
MO Center= 6.1D-03, 2.3D-01, 1.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183650 4 C py 66 -0.154773 3 C py
Vector 35 Occ=2.000000D+00 E=-3.704252D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146885 7 O px 185 0.136470 7 O px
239 -0.132474 9 O px
Vector 36 Occ=2.000000D+00 E=-3.436871D-01
MO Center= 1.2D-01, -6.4D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189674 9 O pz 245 0.175879 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.267510D-01
MO Center= 2.1D-01, -1.0D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252674 9 O px 243 0.238686 9 O px
235 0.174016 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660847D-01
MO Center= 7.4D-02, 4.8D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189043 5 C px 297 -0.178909 11 C px
127 0.167338 5 C px 301 -0.156427 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620043D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325313 1 O pz 13 0.303025 1 O pz
5 0.225248 1 O pz 43 0.204438 2 C s
7 -0.179897 1 O px 11 -0.167673 1 O px
322 -0.164681 12 H s
Vector 40 Occ=2.000000D+00 E=-2.357812D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207445 9 O px 243 0.203707 9 O px
210 -0.161994 8 C px 214 -0.157547 8 C px
Vector 41 Occ=0.000000D+00 E=-6.737236D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274542 2 C px 156 0.208350 6 C px
11 -0.201740 1 O px 36 0.202534 2 C px
102 -0.189134 4 C px 7 -0.186337 1 O px
73 0.183938 3 C px 42 0.166791 2 C pz
152 0.156422 6 C px 158 0.153525 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.003580D-02
MO Center= 1.5D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.523977 8 C py 305 -0.476641 11 C px
275 0.461291 10 C s 131 -0.434836 5 C px
220 0.427694 8 C pz 218 0.340221 8 C px
102 0.337386 4 C px 307 -0.316273 11 C pz
133 -0.294932 5 C pz 127 -0.280581 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472293D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -1.717563 14 H s 275 1.566456 10 C s
43 1.107330 2 C s 353 -1.088930 15 H s
133 -1.075469 5 C pz 75 -0.913913 3 C pz
131 0.778080 5 C px 219 0.702879 8 C py
383 -0.578177 18 H s 132 0.567588 5 C py
Vector 44 Occ=0.000000D+00 E=-3.136884D-03
MO Center= -1.7D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.229995 10 C s 43 1.859728 2 C s
393 -1.614704 19 H s 383 -1.485458 18 H s
363 -1.388432 16 H s 130 -1.373638 5 C s
343 1.133687 14 H s 75 -1.077644 3 C pz
306 -1.054241 11 C py 307 1.046573 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.511725D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.490556 3 C s 343 -2.389500 14 H s
43 2.348814 2 C s 133 -2.054573 5 C pz
393 -2.003153 19 H s 323 -1.960640 12 H s
75 -1.684500 3 C pz 130 -1.406871 5 C s
306 -1.385152 11 C py 131 1.349583 5 C px
Vector 46 Occ=0.000000D+00 E= 1.497445D-02
MO Center= 1.1D-03, 3.2D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.271429 5 C s 275 2.245541 10 C s
333 -2.215845 13 H s 393 2.082560 19 H s
43 -1.896017 2 C s 343 -1.674057 14 H s
72 -1.638570 3 C s 306 1.552398 11 C py
103 1.477043 4 C py 383 -1.238881 18 H s
Vector 47 Occ=0.000000D+00 E= 2.311011D-02
MO Center= -1.2D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.450924 3 C s 383 -2.390103 18 H s
130 -2.362348 5 C s 363 2.141216 16 H s
275 -1.703770 10 C s 373 1.563916 17 H s
219 -1.203156 8 C py 75 -1.130847 3 C pz
102 0.938231 4 C px 104 -0.883081 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.729328D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.533338 3 C s 130 -5.277432 5 C s
323 2.870265 12 H s 43 -2.487480 2 C s
104 -2.446309 4 C pz 101 -2.191165 4 C s
162 1.835446 6 C pz 393 -1.783693 19 H s
74 1.418025 3 C py 159 1.406108 6 C s
Vector 49 Occ=0.000000D+00 E= 2.918367D-02
MO Center= 1.6D-01, -9.3D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.109596 5 C s 363 3.005466 16 H s
43 2.945892 2 C s 333 -2.714750 13 H s
103 2.695527 4 C py 275 2.617734 10 C s
159 -2.299752 6 C s 277 1.941984 10 C py
393 1.826895 19 H s 373 -1.802790 17 H s
Vector 50 Occ=0.000000D+00 E= 3.755853D-02
MO Center= -4.7D-02, -6.7D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.113382 2 C s 383 2.361694 18 H s
159 -2.322562 6 C s 75 -2.007884 3 C pz
373 -2.013571 17 H s 333 -1.710856 13 H s
72 -1.475677 3 C s 101 1.427243 4 C s
132 -1.216129 5 C py 103 1.195653 4 C py
Vector 51 Occ=0.000000D+00 E= 4.834149D-02
MO Center= -8.8D-02, -1.9D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.136827 3 C s 343 -3.635523 14 H s
393 -3.427145 19 H s 130 -3.236900 5 C s
363 3.192512 16 H s 333 2.770139 13 H s
373 -2.745957 17 H s 133 -2.444232 5 C pz
307 2.100421 11 C pz 103 -2.063012 4 C py
Vector 52 Occ=0.000000D+00 E= 5.671738D-02
MO Center= 1.0D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.100846 14 H s 333 -4.251852 13 H s
132 -3.746445 5 C py 219 -3.012004 8 C py
393 -2.771519 19 H s 101 2.755874 4 C s
103 2.735289 4 C py 323 2.686913 12 H s
74 -2.214964 3 C py 353 -2.184319 15 H s
Vector 53 Occ=0.000000D+00 E= 6.014264D-02
MO Center= -2.1D-02, 3.6D-01, 9.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.856240 3 C s 130 -4.556237 5 C s
343 3.141010 14 H s 393 -2.957723 19 H s
104 -2.392519 4 C pz 333 -2.365479 13 H s
323 2.214102 12 H s 73 2.202393 3 C px
373 2.029140 17 H s 103 1.992473 4 C py
Vector 54 Occ=0.000000D+00 E= 6.681379D-02
MO Center= 5.3D-01, -8.8D-02, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.464295 3 C s 43 -8.173416 2 C s
130 -6.271635 5 C s 101 -5.833397 4 C s
159 5.740240 6 C s 74 3.639790 3 C py
161 2.382271 6 C py 275 2.216451 10 C s
73 -1.923720 3 C px 46 1.841564 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.114509D-02
MO Center= -8.1D-01, 5.6D-02, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.489242 3 C s 130 -8.403141 5 C s
101 -3.478438 4 C s 43 -3.186425 2 C s
104 -2.842899 4 C pz 75 -2.724888 3 C pz
159 2.347795 6 C s 307 2.335845 11 C pz
393 -2.305572 19 H s 102 2.205573 4 C px
Vector 56 Occ=0.000000D+00 E= 8.431194D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.409125 2 C s 75 -11.098242 3 C pz
159 -9.663033 6 C s 133 -8.591952 5 C pz
73 7.005712 3 C px 101 6.281319 4 C s
343 -5.651238 14 H s 131 5.546507 5 C px
130 -5.013104 5 C s 161 -4.434583 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663938D-02
MO Center= -7.7D-02, 1.0D+00, 5.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.730685 2 C s 159 -8.843508 6 C s
101 6.452360 4 C s 75 -5.489642 3 C pz
72 -4.741864 3 C s 74 -3.962609 3 C py
333 -3.942209 13 H s 132 -3.851455 5 C py
133 -3.420439 5 C pz 103 3.015730 4 C py
Vector 58 Occ=0.000000D+00 E= 9.585977D-02
MO Center= -2.8D-01, -9.1D-01, 2.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.652796 2 C s 219 6.447359 8 C py
306 -4.209239 11 C py 275 3.860084 10 C s
75 -3.702257 3 C pz 373 3.585239 17 H s
133 -3.413859 5 C pz 383 -3.253421 18 H s
393 -3.191585 19 H s 130 -2.969059 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011143D-01
MO Center= 3.8D-01, -3.7D-01, -3.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.777844 2 C s 219 5.359440 8 C py
159 -3.391808 6 C s 306 -3.150294 11 C py
275 3.087354 10 C s 131 2.915247 5 C px
343 -2.873778 14 H s 160 -2.810501 6 C px
133 -2.603939 5 C pz 75 -2.401926 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.056083D-01
MO Center= -1.3D-01, -6.3D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.153391 2 C s 75 -9.570920 3 C pz
159 -9.167408 6 C s 275 -7.538498 10 C s
133 -7.477815 5 C pz 393 -6.549138 19 H s
130 -6.392722 5 C s 73 5.794547 3 C px
162 5.187169 6 C pz 101 5.094628 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122833D-01
MO Center= 5.9D-01, 1.0D+00, -8.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.061568 2 C s 72 -13.434258 3 C s
159 -12.506994 6 C s 132 -6.228901 5 C py
343 5.766952 14 H s 101 5.477078 4 C s
75 -4.706922 3 C pz 46 -4.623347 2 C pz
74 -4.214034 3 C py 161 -4.052453 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142381D-01
MO Center= -9.6D-01, -1.6D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.001653 3 C s 275 8.922017 10 C s
307 6.220855 11 C pz 393 -6.138379 19 H s
130 -5.263284 5 C s 306 -4.733226 11 C py
305 -4.377263 11 C px 323 -3.814976 12 H s
75 -3.223468 3 C pz 74 3.074557 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188443D-01
MO Center= 4.0D-01, 6.0D-01, -1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.854751 3 C s 130 -10.079935 5 C s
159 7.511074 6 C s 275 7.095010 10 C s
43 -6.378414 2 C s 101 -5.800164 4 C s
74 5.570035 3 C py 104 -3.749409 4 C pz
103 3.510930 4 C py 343 -3.351903 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259645D-01
MO Center= -1.6D-02, -1.7D+00, -5.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.573259 3 C s 43 -15.231733 2 C s
130 -14.547472 5 C s 159 12.384931 6 C s
275 -12.044092 10 C s 219 -8.731920 8 C py
101 -7.504605 4 C s 162 5.923858 6 C pz
74 5.630773 3 C py 161 4.884729 6 C py
Vector 65 Occ=0.000000D+00 E= 1.280521D-01
MO Center= -2.7D-01, -9.0D-01, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.502135 2 C s 159 -9.090075 6 C s
72 -5.838789 3 C s 275 -5.623454 10 C s
101 4.933558 4 C s 75 -4.731789 3 C pz
219 4.244468 8 C py 73 4.190849 3 C px
306 -4.201409 11 C py 161 -3.646118 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314778D-01
MO Center= -2.2D-01, 3.2D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.203220 3 C s 130 -6.669311 5 C s
43 4.373853 2 C s 323 -3.958059 12 H s
104 -3.850293 4 C pz 363 3.382505 16 H s
74 3.335896 3 C py 219 3.144733 8 C py
277 2.752012 10 C py 131 2.712934 5 C px
Vector 67 Occ=0.000000D+00 E= 1.396065D-01
MO Center= -5.2D-02, -9.4D-01, 1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.462806 16 H s 277 4.079082 10 C py
373 -3.435209 17 H s 275 2.799197 10 C s
306 2.369317 11 C py 74 -2.352599 3 C py
305 -2.363571 11 C px 162 2.176888 6 C pz
383 -2.110662 18 H s 218 1.906381 8 C px
Vector 68 Occ=0.000000D+00 E= 1.405604D-01
MO Center= -5.4D-01, -4.7D-01, 6.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.452890 3 C s 43 -13.046011 2 C s
159 11.530871 6 C s 101 -7.310931 4 C s
74 6.502746 3 C py 130 -6.235413 5 C s
75 5.549001 3 C pz 46 5.182612 2 C pz
220 4.296159 8 C pz 161 4.216080 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455240D-01
MO Center= -5.2D-01, 2.9D-01, 6.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.282082 2 C s 159 -10.557744 6 C s
132 -8.334274 5 C py 73 7.824085 3 C px
104 -7.695186 4 C pz 75 -7.445381 3 C pz
130 -7.394674 5 C s 46 -6.916124 2 C pz
323 6.185049 12 H s 101 6.115947 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492359D-01
MO Center= -3.0D-01, 3.0D-01, 1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.750929 3 C s 130 -6.241898 5 C s
104 -5.242464 4 C pz 103 -5.159478 4 C py
101 -4.937929 4 C s 323 4.939437 12 H s
159 4.911620 6 C s 275 -4.797406 10 C s
43 -4.388438 2 C s 102 3.903942 4 C px
Vector 71 Occ=0.000000D+00 E= 1.506117D-01
MO Center= 5.1D-01, 1.3D+00, -9.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.947555 2 C s 159 -9.205349 6 C s
103 8.728820 4 C py 132 -8.473659 5 C py
333 -8.491889 13 H s 75 -7.767247 3 C pz
101 7.296880 4 C s 130 -6.858110 5 C s
102 6.011936 4 C px 343 5.724802 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602227D-01
MO Center= 3.4D-02, 5.3D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.467436 14 H s 132 -7.161746 5 C py
133 5.779175 5 C pz 162 -5.781266 6 C pz
72 -4.941822 3 C s 220 4.718368 8 C pz
103 4.487069 4 C py 333 -3.751489 13 H s
393 -3.134546 19 H s 353 -3.039859 15 H s
Vector 73 Occ=0.000000D+00 E= 1.638638D-01
MO Center= 4.0D-01, -4.1D-01, 4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.510576 2 C s 159 -11.950763 6 C s
75 -10.957994 3 C pz 72 -10.136857 3 C s
101 8.083516 4 C s 133 -5.225807 5 C pz
393 -5.016591 19 H s 307 4.971198 11 C pz
44 3.892978 2 C px 219 -3.911945 8 C py
Vector 74 Occ=0.000000D+00 E= 1.642715D-01
MO Center= -3.7D-01, -8.5D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.927635 3 C s 130 -25.170159 5 C s
101 -12.028782 4 C s 43 -11.427458 2 C s
104 -11.288650 4 C pz 159 10.507892 6 C s
74 10.225342 3 C py 393 -8.430672 19 H s
102 6.632144 4 C px 161 5.381655 6 C py
Vector 75 Occ=0.000000D+00 E= 1.707807D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.657052 3 C s 130 -5.584412 5 C s
103 5.189636 4 C py 43 -4.463932 2 C s
333 -4.305161 13 H s 306 3.785477 11 C py
307 3.430360 11 C pz 343 3.429783 14 H s
132 -3.212530 5 C py 45 2.926473 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810750D-01
MO Center= -4.3D-01, 5.6D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.256703 2 C s 130 -9.746237 5 C s
72 7.005826 3 C s 75 -6.771125 3 C pz
133 -6.295669 5 C pz 102 6.039846 4 C px
333 5.804019 13 H s 159 -5.199332 6 C s
104 -5.159556 4 C pz 103 -4.903686 4 C py
Vector 77 Occ=0.000000D+00 E= 1.822218D-01
MO Center= 5.0D-01, -1.0D+00, -9.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.506575 5 C s 43 -18.361841 2 C s
104 14.809141 4 C pz 72 -13.751686 3 C s
75 12.105350 3 C pz 159 9.888591 6 C s
132 8.336320 5 C py 73 -7.691283 3 C px
102 -7.578187 4 C px 131 -6.418119 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928472D-01
MO Center= 1.6D-01, 1.8D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.951114 2 C s 72 -17.622043 3 C s
159 -15.220513 6 C s 101 9.180085 4 C s
46 -6.129852 2 C pz 73 5.394967 3 C px
131 4.996901 5 C px 74 -4.719832 3 C py
104 -4.502237 4 C pz 130 4.524737 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977730D-01
MO Center= -7.8D-02, -4.4D-02, 8.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.343840 2 C s 130 -10.945323 5 C s
75 -10.637817 3 C pz 159 -10.342023 6 C s
73 10.206759 3 C px 161 -7.741215 6 C py
131 7.505947 5 C px 133 -6.486123 5 C pz
306 -6.442093 11 C py 104 -6.043641 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.022415D-01
MO Center= 2.5D-01, 1.1D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.889924 3 C s 130 -36.545738 5 C s
104 -16.561409 4 C pz 101 -13.913347 4 C s
74 10.816234 3 C py 159 10.140493 6 C s
102 9.620945 4 C px 43 -8.709196 2 C s
161 6.885601 6 C py 132 -5.549561 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072208D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 34.101795 3 C s 130 -31.930478 5 C s
133 -14.427517 5 C pz 219 13.644498 8 C py
74 12.820454 3 C py 75 -12.652868 3 C pz
104 -10.542388 4 C pz 162 10.553333 6 C pz
101 -10.139489 4 C s 275 9.356899 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242869D-01
MO Center= -2.7D-01, -4.1D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.047161 2 C s 159 -16.228819 6 C s
72 -11.811001 3 C s 132 -9.960119 5 C py
219 -8.562463 8 C py 104 -8.362983 4 C pz
46 -7.521825 2 C pz 162 6.165222 6 C pz
101 5.949446 4 C s 102 5.720529 4 C px
Vector 83 Occ=0.000000D+00 E= 2.351198D-01
MO Center= 4.2D-01, -4.2D-01, -1.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.578059 3 C s 219 -12.481038 8 C py
275 -11.577070 10 C s 130 -9.228879 5 C s
73 6.888371 3 C px 220 -5.717125 8 C pz
104 -5.114250 4 C pz 75 -4.843586 3 C pz
213 4.447655 8 C s 217 4.288361 8 C s
Vector 84 Occ=0.000000D+00 E= 2.412147D-01
MO Center= 4.3D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.933664 5 C s 72 47.214730 3 C s
104 -26.217975 4 C pz 75 -24.062702 3 C pz
43 19.049045 2 C s 102 18.398880 4 C px
133 -15.721454 5 C pz 132 -14.098680 5 C py
73 12.655384 3 C px 103 11.426141 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460320D-01
MO Center= 5.9D-02, -9.8D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.603076 3 C s 130 -14.607255 5 C s
101 -14.445888 4 C s 159 13.283105 6 C s
43 -12.312720 2 C s 275 11.241723 10 C s
74 9.910672 3 C py 219 8.562679 8 C py
75 7.403958 3 C pz 104 -7.341188 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.518693D-01
MO Center= 4.7D-01, -7.0D-02, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.926238 5 C s 72 22.698359 3 C s
104 -12.650204 4 C pz 75 -11.859238 3 C pz
132 -11.105583 5 C py 73 10.873624 3 C px
219 -10.125005 8 C py 43 9.947457 2 C s
133 -6.915747 5 C pz 306 6.819402 11 C py
Vector 87 Occ=0.000000D+00 E= 2.576907D-01
MO Center= 2.3D-01, 2.5D-01, 5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.284654 3 C s 130 -18.673048 5 C s
104 -11.953648 4 C pz 219 10.763898 8 C py
306 -8.590201 11 C py 101 -7.343668 4 C s
74 7.281261 3 C py 393 -5.875134 19 H s
102 4.927638 4 C px 73 4.819813 3 C px
Vector 88 Occ=0.000000D+00 E= 2.618095D-01
MO Center= 1.5D-01, 6.9D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.827112 2 C s 72 -44.401720 3 C s
159 -40.034552 6 C s 101 25.466186 4 C s
75 -19.892344 3 C pz 74 -16.185983 3 C py
161 -14.767878 6 C py 73 12.135699 3 C px
130 11.143931 5 C s 162 -10.866550 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670896D-01
MO Center= -3.5D-01, 1.5D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.432103 2 C s 159 -39.824543 6 C s
72 -26.592206 3 C s 75 -25.854784 3 C pz
101 22.852369 4 C s 132 -18.558382 5 C py
73 15.180462 3 C px 275 10.544685 10 C s
104 -10.029997 4 C pz 74 -9.588846 3 C py
Vector 90 Occ=0.000000D+00 E= 2.726416D-01
MO Center= -2.9D-01, 5.7D-01, 7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.754060 3 C s 130 -15.929293 5 C s
43 -8.097947 2 C s 133 -7.733182 5 C pz
275 7.372569 10 C s 307 7.151694 11 C pz
101 -6.772109 4 C s 162 6.755965 6 C pz
75 -5.873212 3 C pz 159 5.784264 6 C s
Vector 91 Occ=0.000000D+00 E= 2.770784D-01
MO Center= 7.5D-01, 6.2D-02, -9.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.331140 2 C s 159 -29.435917 6 C s
75 -22.716325 3 C pz 133 -16.093299 5 C pz
73 13.864625 3 C px 101 13.546854 4 C s
130 -13.028856 5 C s 104 -11.380381 4 C pz
131 10.047457 5 C px 72 -9.134996 3 C s
Vector 92 Occ=0.000000D+00 E= 2.873591D-01
MO Center= -2.0D-02, -2.4D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.221035 3 C s 130 -24.262303 5 C s
275 -17.615254 10 C s 104 -13.632345 4 C pz
219 -10.108674 8 C py 102 8.598495 4 C px
132 -7.767121 5 C py 75 -6.863146 3 C pz
133 -6.386398 5 C pz 307 6.089138 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901754D-01
MO Center= -1.7D-01, 3.1D-01, 7.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.802483 2 C s 130 -19.601003 5 C s
75 -15.046752 3 C pz 72 13.950540 3 C s
275 -13.552852 10 C s 132 -12.303797 5 C py
104 -11.928726 4 C pz 159 -10.358359 6 C s
73 9.223275 3 C px 102 7.540703 4 C px
Vector 94 Occ=0.000000D+00 E= 2.936168D-01
MO Center= 9.5D-03, 7.3D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.740571 3 C pz 72 10.485412 3 C s
307 10.440102 11 C pz 220 -10.315800 8 C pz
219 -10.258841 8 C py 130 -9.118083 5 C s
133 -7.737980 5 C pz 73 6.200920 3 C px
162 5.945063 6 C pz 104 -5.900439 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.044982D-01
MO Center= -4.7D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.313984 5 C s 43 -28.294166 2 C s
72 -26.546320 3 C s 104 25.602226 4 C pz
75 22.648770 3 C pz 132 21.366389 5 C py
159 16.645184 6 C s 102 -16.302528 4 C px
73 -13.526472 3 C px 46 9.571749 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136380D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.439551 3 C s 130 -12.089521 5 C s
43 -12.025214 2 C s 159 10.076056 6 C s
101 -8.503802 4 C s 74 7.324169 3 C py
275 5.603138 10 C s 161 4.922915 6 C py
160 -3.797452 6 C px 213 -3.693139 8 C s
Vector 97 Occ=0.000000D+00 E= 3.232308D-01
MO Center= -5.2D-02, -4.3D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.909945 3 C s 130 -32.091317 5 C s
43 -22.124227 2 C s 159 20.281346 6 C s
101 -17.524636 4 C s 104 -14.603494 4 C pz
74 13.261776 3 C py 161 9.957348 6 C py
102 9.317325 4 C px 219 -6.612619 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291227D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.877270 3 C s 130 -32.462285 5 C s
43 17.628664 2 C s 104 -15.868805 4 C pz
75 -13.499864 3 C pz 133 -13.511377 5 C pz
74 12.635111 3 C py 102 9.964352 4 C px
73 8.325257 3 C px 131 8.009084 5 C px
Vector 99 Occ=0.000000D+00 E= 3.389036D-01
MO Center= 4.0D-01, 5.9D-03, 9.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.048126 5 C s 72 8.333009 3 C s
246 6.057985 9 O s 132 -5.689992 5 C py
161 5.717955 6 C py 104 -5.601008 4 C pz
101 -5.364906 4 C s 343 5.333959 14 H s
126 -5.136874 5 C s 219 -5.072228 8 C py
Vector 100 Occ=0.000000D+00 E= 3.487514D-01
MO Center= 4.3D-01, -3.9D-01, -8.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.146333 2 C s 159 -16.800530 6 C s
72 -16.369209 3 C s 74 -13.453579 3 C py
219 -11.737382 8 C py 132 -10.556787 5 C py
101 10.450412 4 C s 306 9.752979 11 C py
75 -6.274729 3 C pz 103 5.785969 4 C py
Vector 101 Occ=0.000000D+00 E= 3.576263D-01
MO Center= 6.0D-01, -2.3D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.814745 3 C s 43 22.031506 2 C s
159 -19.076781 6 C s 75 -11.766043 3 C pz
101 11.593348 4 C s 103 -11.207891 4 C py
161 -10.323845 6 C py 130 8.897400 5 C s
246 -8.363524 9 O s 74 -7.594299 3 C py
Vector 102 Occ=0.000000D+00 E= 3.597188D-01
MO Center= -4.4D-01, 5.3D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.203514 3 C s 130 -22.330085 5 C s
159 21.069708 6 C s 43 -18.416442 2 C s
74 18.068742 3 C py 101 -15.617714 4 C s
306 -10.733782 11 C py 104 -8.156916 4 C pz
275 7.613447 10 C s 393 -6.878032 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634454D-01
MO Center= 1.1D-01, 2.7D-02, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.464448 2 C s 130 -12.082569 5 C s
104 -9.329530 4 C pz 132 -7.917364 5 C py
159 -7.500479 6 C s 75 -7.296942 3 C pz
102 6.111440 4 C px 72 5.711191 3 C s
103 5.412828 4 C py 188 -4.658685 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662522D-01
MO Center= -3.0D-02, 1.4D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.205188 2 C s 159 -20.578575 6 C s
75 -12.677238 3 C pz 162 -10.012769 6 C pz
104 -9.735522 4 C pz 72 -9.029330 3 C s
130 -8.507981 5 C s 101 8.278476 4 C s
73 7.939692 3 C px 161 -7.848558 6 C py
Vector 105 Occ=0.000000D+00 E= 3.811046D-01
MO Center= 8.6D-02, 1.4D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.780221 5 C s 72 21.566539 3 C s
43 10.324314 2 C s 104 -8.834277 4 C pz
132 -8.084136 5 C py 74 7.948351 3 C py
75 -7.369785 3 C pz 188 7.149361 7 O s
14 -5.989291 1 O s 102 5.917868 4 C px
Vector 106 Occ=0.000000D+00 E= 3.863982D-01
MO Center= -2.7D-01, 2.2D-01, 7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.661280 3 C s 130 -11.122863 5 C s
104 -5.855104 4 C pz 68 4.925432 3 C s
103 4.309537 4 C py 75 -3.843388 3 C pz
102 3.697591 4 C px 300 -3.480330 11 C s
275 -3.103056 10 C s 132 -2.986279 5 C py
Vector 107 Occ=0.000000D+00 E= 3.927016D-01
MO Center= 3.2D-01, -3.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.522236 3 C s 159 23.012231 6 C s
43 -22.742332 2 C s 101 -16.033464 4 C s
130 -14.253070 5 C s 74 13.437283 3 C py
219 9.456688 8 C py 275 9.365468 10 C s
75 8.458483 3 C pz 306 -6.980573 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292271D-01
MO Center= -2.3D-01, -5.3D-01, 4.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.910852 5 C s 72 -12.196596 3 C s
75 11.849709 3 C pz 43 -10.468764 2 C s
104 8.170585 4 C pz 159 8.019697 6 C s
73 -7.226695 3 C px 133 6.599713 5 C pz
300 6.342934 11 C s 102 -5.343461 4 C px
Vector 109 Occ=0.000000D+00 E= 4.381404D-01
MO Center= -2.3D-02, -8.0D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.788061 2 C s 159 -7.807536 6 C s
72 -6.506497 3 C s 75 -4.772080 3 C pz
306 -4.722943 11 C py 39 -4.595195 2 C s
300 4.351682 11 C s 219 3.864905 8 C py
188 3.665157 7 O s 101 3.417055 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478271D-01
MO Center= 3.1D-01, -2.2D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.786359 2 C s 159 -27.942524 6 C s
75 -20.817911 3 C pz 101 15.025427 4 C s
72 -13.507938 3 C s 73 12.280125 3 C px
74 -10.171779 3 C py 188 8.820207 7 O s
132 -8.589486 5 C py 133 -8.269149 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.607132D-01
MO Center= 3.7D-02, 1.2D+00, 3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.131203 5 C s 72 -12.458364 3 C s
75 7.245890 3 C pz 104 5.755656 4 C pz
132 4.531381 5 C py 213 4.488141 8 C s
14 -4.450283 1 O s 219 -4.412531 8 C py
73 -4.341634 3 C px 275 -4.298236 10 C s
Vector 112 Occ=0.000000D+00 E= 4.664846D-01
MO Center= 8.1D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.445115 2 C s 300 6.733392 11 C s
159 -6.057683 6 C s 155 -5.414753 6 C s
188 5.424731 7 O s 97 -4.576262 4 C s
162 4.553897 6 C pz 213 -4.131753 8 C s
130 -3.915617 5 C s 75 -3.401139 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.804290D-01
MO Center= -5.0D-01, 9.4D-01, 7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.523684 3 C s 43 -15.960394 2 C s
159 13.082142 6 C s 130 -10.100664 5 C s
39 -7.452816 2 C s 101 -7.112333 4 C s
14 5.364369 1 O s 126 5.174203 5 C s
188 -5.004474 7 O s 219 -4.935534 8 C py
Vector 114 Occ=0.000000D+00 E= 4.842204D-01
MO Center= 1.2D-01, 6.2D-01, -1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.362206 2 C s 219 -4.507050 8 C py
300 4.325444 11 C s 126 4.131966 5 C s
97 -4.002244 4 C s 75 -3.952752 3 C pz
159 -3.485233 6 C s 271 -3.262996 10 C s
275 -3.177962 10 C s 101 3.047663 4 C s
Vector 115 Occ=0.000000D+00 E= 5.045492D-01
MO Center= -2.2D-01, 9.9D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.642675 4 C s 75 12.453283 3 C pz
130 12.058428 5 C s 43 -9.731568 2 C s
126 -8.277234 5 C s 159 8.190408 6 C s
73 -7.865947 3 C px 132 7.314576 5 C py
300 6.924951 11 C s 72 -5.964842 3 C s
center of mass
--------------
x = 0.06102065 y = 0.06923949 z = 0.08832924
moments of inertia (a.u.)
------------------
2951.971530311389 382.313278056110 676.685159488255
382.313278056110 1630.398310342567 -893.813795865569
676.685159488255 -893.813795865569 2142.292694057436
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.630719 -2.627849 -2.627849 5.886418
1 0 1 0 -0.869721 -0.680324 -0.680324 0.490927
1 0 0 1 -1.523225 -1.914759 -1.914759 2.306294
2 2 0 0 -47.742454 -135.863678 -135.863678 223.984901
2 1 1 0 5.454300 98.454633 98.454633 -191.454966
2 1 0 1 -1.856809 181.168222 181.168222 -364.193252
2 0 2 0 -51.888899 -500.364306 -500.364306 948.839712
2 0 1 1 -6.298832 -239.544415 -239.544415 472.789998
2 0 0 2 -46.123277 -355.745793 -355.745793 665.368310
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.523151 5.174012 4.744954 0.000009 0.000006 0.000006
2 C -2.309226 2.943526 4.274165 0.000023 -0.000023 0.000014
3 C -0.986495 1.899250 2.058679 -0.000158 0.000019 -0.000117
4 C 0.162374 3.480303 0.282675 -0.000008 0.000016 0.000004
5 C 1.397697 2.419440 -1.753992 0.000085 -0.000017 0.000061
6 C 1.524741 -0.200514 -2.078094 -0.000632 0.000026 -0.000388
7 O 2.839314 -1.230581 -4.050849 0.000068 0.000009 0.000019
8 C 0.331562 -1.809361 -0.332429 0.001757 -0.000034 0.000407
9 O 0.319121 -4.384892 -0.385758 -0.003121 0.000055 -0.000416
10 C 0.484796 -5.749448 -2.717027 0.001499 -0.000035 0.000123
11 C -0.889963 -0.709621 1.720735 0.000457 -0.000031 0.000285
12 H -3.139220 1.507060 5.552001 -0.000014 0.000010 -0.000003
13 H 0.076829 5.503805 0.535132 -0.000023 0.000001 -0.000011
14 H 2.324447 3.616724 -3.134232 0.000031 -0.000007 0.000011
15 H 3.523961 0.105649 -5.076376 -0.000095 0.000009 -0.000058
16 H 0.023324 -7.689622 -2.228804 0.000212 -0.000035 0.000057
17 H 2.370175 -5.658894 -3.522295 -0.000055 0.000167 -0.000104
18 H -0.886148 -5.041579 -4.083580 -0.000122 -0.000136 0.000057
19 H -1.782142 -1.961988 3.069392 0.000085 -0.000001 0.000053
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.30 |
----------------------------------------
| WALL | 0.01 | 15.40 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 25 -535.49137156 -3.3D-06 0.00081 0.00013 0.00768 0.02759 1730.3
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 1.21163 0.00001
2 Stretch 2 3 1.47303 0.00000
3 Stretch 2 12 1.10814 -0.00000
4 Stretch 3 4 1.39745 -0.00001
5 Stretch 3 11 1.39303 0.00000
6 Stretch 4 5 1.37987 0.00001
7 Stretch 4 13 1.08004 0.00000
8 Stretch 5 6 1.39860 -0.00000
9 Stretch 5 14 1.08416 0.00000
10 Stretch 6 7 1.36779 0.00001
11 Stretch 6 8 1.40600 0.00001
12 Stretch 7 15 0.96217 0.00000
13 Stretch 8 9 1.36322 -0.00000
14 Stretch 8 11 1.39175 -0.00000
15 Stretch 9 10 1.43213 -0.00000
16 Stretch 10 16 1.08650 -0.00000
17 Stretch 10 17 1.08595 -0.00000
18 Stretch 10 18 1.09067 -0.00000
19 Stretch 11 19 1.08233 -0.00000
20 Bend 1 2 3 124.99508 -0.00000
21 Bend 1 2 12 120.38040 -0.00000
22 Bend 2 3 4 121.15721 0.00000
23 Bend 2 3 11 119.43219 -0.00001
24 Bend 3 2 12 114.62451 0.00001
25 Bend 3 4 5 119.19646 -0.00001
26 Bend 3 4 13 119.48217 0.00000
27 Bend 3 11 8 122.11737 0.00001
28 Bend 3 11 19 120.41000 -0.00000
29 Bend 4 3 11 119.40978 0.00000
30 Bend 4 5 6 121.45609 0.00001
31 Bend 4 5 14 120.18124 0.00000
32 Bend 5 4 13 121.32030 0.00001
33 Bend 5 6 7 120.86961 -0.00002
34 Bend 5 6 8 119.87391 -0.00000
35 Bend 6 5 14 118.35583 -0.00001
36 Bend 6 7 15 109.21505 -0.00001
37 Bend 6 8 9 126.43807 0.00006
38 Bend 6 8 11 117.92311 -0.00001
39 Bend 7 6 8 119.24464 0.00002
40 Bend 8 9 10 121.44166 0.00007
41 Bend 8 11 19 117.47250 -0.00000
42 Bend 9 8 11 115.59275 -0.00005
43 Bend 9 10 16 104.94322 -0.00002
44 Bend 9 10 17 111.83984 -0.00000
45 Bend 9 10 18 110.93154 0.00002
46 Bend 16 10 17 109.96821 -0.00000
47 Bend 16 10 18 109.43282 0.00001
48 Bend 17 10 18 109.61974 -0.00001
49 Torsion 1 2 3 4 0.16593 0.00000
50 Torsion 1 2 3 11 -179.50298 -0.00002
51 Torsion 2 3 4 5 179.50593 -0.00001
52 Torsion 2 3 4 13 -0.12473 -0.00001
53 Torsion 2 3 11 8 -179.96990 -0.00000
54 Torsion 2 3 11 19 0.16211 -0.00000
55 Torsion 3 4 5 6 -0.01165 0.00002
56 Torsion 3 4 5 14 -179.04420 -0.00001
57 Torsion 3 11 8 6 0.93531 0.00001
58 Torsion 3 11 8 9 178.62704 0.00007
59 Torsion 4 3 2 12 -179.80620 0.00000
60 Torsion 4 3 11 8 0.35535 -0.00002
61 Torsion 4 3 11 19 -179.51264 -0.00002
62 Torsion 4 5 6 7 -177.40950 -0.00005
63 Torsion 4 5 6 8 1.32890 -0.00003
64 Torsion 5 4 3 11 -0.82508 0.00001
65 Torsion 5 6 7 15 -1.83403 -0.00004
66 Torsion 5 6 8 9 -179.16548 -0.00005
67 Torsion 5 6 8 11 -1.75335 0.00002
68 Torsion 6 5 4 13 179.61200 0.00002
69 Torsion 6 8 9 10 -29.40218 0.00081
70 Torsion 6 8 11 19 -179.19301 0.00001
71 Torsion 7 6 5 14 1.64018 -0.00003
72 Torsion 7 6 8 9 -0.40654 -0.00003
73 Torsion 7 6 8 11 177.00559 0.00004
74 Torsion 8 6 5 14 -179.62142 -0.00001
75 Torsion 8 6 7 15 179.41973 -0.00006
76 Torsion 8 9 10 16 -168.03036 -0.00022
77 Torsion 8 9 10 17 72.77723 -0.00021
78 Torsion 8 9 10 18 -49.94678 -0.00021
79 Torsion 9 8 11 19 -1.50128 0.00007
80 Torsion 10 9 8 11 153.13312 0.00074
81 Torsion 11 3 2 12 0.52489 -0.00002
82 Torsion 11 3 4 13 179.54425 0.00001
83 Torsion 13 4 5 14 0.57944 -0.00000
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.3D-05 step= 1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28310E-07
Largest S eigenvalue : 8.42529E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.28D-07 1.60D-06 3.56D-06 6.02D-06 8.43D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1495.8
Time prior to 1st pass: 1495.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913643173 -1.12D+03 4.51D-05 5.10D-05 1500.8
d= 0,ls=0.0,diis 2 -535.4913733224 -9.01D-06 2.96D-06 4.37D-07 1505.7
d= 0,ls=0.0,diis 3 -535.4913733988 -7.63D-08 1.03D-06 2.40D-07 1510.7
Total DFT energy = -535.491373398758
One electron energy = -1881.079683325066
Coulomb energy = 836.453802021198
Exchange-Corr. energy = -72.238133198157
Nuclear repulsion energy = 581.372641103267
Numeric. integr. density = 79.999989469607
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019331D+01
MO Center= -2.7D-01, 1.3D+00, 7.0D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.431028 3 C s 88 -0.363452 4 C s
60 0.345176 3 C s 89 -0.291110 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097633D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466908 7 O s 184 0.319849 7 O s
238 0.182750 9 O s 176 -0.158450 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071005D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469690 9 O s 242 0.325483 9 O s
180 -0.201054 7 O s 184 -0.163418 7 O s
213 0.158607 8 C s 234 -0.158611 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046827D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483232 1 O s 10 0.315317 1 O s
35 0.215109 2 C s 2 -0.164868 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780646D-01
MO Center= 8.3D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221767 3 C s 296 0.216804 11 C s
93 0.209576 4 C s 122 0.198394 5 C s
151 0.173754 6 C s 209 0.172741 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804725D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260425 8 C s 93 0.236939 4 C s
122 0.201901 5 C s 267 0.192846 10 C s
296 -0.176859 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783758D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270578 3 C s 151 -0.249700 6 C s
122 -0.211000 5 C s 296 0.176354 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111866D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332396 10 C s 93 -0.170276 4 C s
151 0.156842 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671743D-01
MO Center= 6.8D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218333 11 C s 35 0.201528 2 C s
151 0.174356 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445675D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229593 4 C s 35 -0.188903 2 C s
122 -0.188100 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805188D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223822 2 C s 209 0.171515 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745745D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194649 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342905D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121699 9 O py 38 0.120327 2 C pz
321 0.111058 12 H s 96 -0.109544 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088103D-01
MO Center= -1.5D-02, -5.1D-01, 6.3D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163153 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911808D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191791 3 C s 130 -0.154778 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815483D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181313 9 O px 268 0.180832 10 C px
243 0.156765 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594538D-01
MO Center= -3.8D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139150 6 C s 299 0.137623 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501596D-01
MO Center= -1.2D-01, 4.0D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127344 7 O py 298 0.119634 11 C py
8 0.118618 1 O py 391 -0.115838 19 H s
10 0.114996 1 O s
Vector 29 Occ=2.000000D+00 E=-4.449303D-01
MO Center= 4.1D-02, -7.3D-01, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.141478 10 C py
Vector 30 Occ=2.000000D+00 E=-4.342601D-01
MO Center= 4.8D-01, -3.7D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193004 7 O px 185 0.168771 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216397D-01
MO Center= -8.1D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190958 1 O py 72 -0.180306 3 C s
182 -0.164323 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065853D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219216 1 O px 36 0.188374 2 C px
11 0.182055 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957558D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194122 7 O py 186 0.159920 7 O py
96 -0.150981 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857203D-01
MO Center= 5.7D-03, 2.3D-01, 1.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183560 4 C py 66 -0.154697 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703584D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146918 7 O px 185 0.136491 7 O px
239 -0.132510 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437248D-01
MO Center= 1.2D-01, -6.4D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189559 9 O pz 245 0.175730 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.266786D-01
MO Center= 2.1D-01, -1.1D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252668 9 O px 243 0.238712 9 O px
235 0.174016 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660956D-01
MO Center= 7.4D-02, 4.8D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189021 5 C px 297 -0.178813 11 C px
127 0.167350 5 C px 301 -0.156374 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620290D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325195 1 O pz 13 0.302911 1 O pz
5 0.225167 1 O pz 43 0.204493 2 C s
7 -0.179947 1 O px 11 -0.167717 1 O px
322 -0.164641 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358101D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207423 9 O px 243 0.203685 9 O px
210 -0.162022 8 C px 214 -0.157460 8 C px
Vector 41 Occ=0.000000D+00 E=-6.738270D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274456 2 C px 156 0.208569 6 C px
11 -0.201656 1 O px 36 0.202458 2 C px
102 -0.188621 4 C px 7 -0.186258 1 O px
73 0.184704 3 C px 42 0.166953 2 C pz
152 0.156458 6 C px 158 0.153242 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.004551D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.526293 8 C py 305 -0.476905 11 C px
275 0.464285 10 C s 131 -0.430629 5 C px
220 0.426062 8 C pz 218 0.341305 8 C px
102 0.339504 4 C px 307 -0.315636 11 C pz
133 -0.300888 5 C pz 127 -0.280460 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471535D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718453 14 H s 275 -1.558220 10 C s
43 -1.104120 2 C s 353 1.088923 15 H s
133 1.075137 5 C pz 75 0.913640 3 C pz
131 -0.780036 5 C px 219 -0.698591 8 C py
383 0.575288 18 H s 132 -0.566820 5 C py
Vector 44 Occ=0.000000D+00 E=-3.138983D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.224856 10 C s 43 1.854531 2 C s
393 -1.615189 19 H s 383 -1.485945 18 H s
363 -1.387958 16 H s 130 -1.376944 5 C s
343 1.129432 14 H s 75 -1.077511 3 C pz
306 -1.053568 11 C py 307 1.046971 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.511393D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.497096 3 C s 343 -2.389995 14 H s
43 2.348829 2 C s 133 -2.057636 5 C pz
393 -2.001457 19 H s 323 -1.959437 12 H s
75 -1.686719 3 C pz 130 -1.412278 5 C s
306 -1.381854 11 C py 131 1.351561 5 C px
Vector 46 Occ=0.000000D+00 E= 1.496233D-02
MO Center= -9.0D-04, 3.2D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.267099 5 C s 275 2.241896 10 C s
333 -2.214295 13 H s 393 2.083970 19 H s
43 -1.897732 2 C s 343 -1.676555 14 H s
72 -1.633621 3 C s 306 1.554115 11 C py
103 1.477100 4 C py 383 -1.239506 18 H s
Vector 47 Occ=0.000000D+00 E= 2.311721D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.479189 3 C s 130 -2.388507 5 C s
383 -2.387791 18 H s 363 2.153330 16 H s
275 -1.713355 10 C s 373 1.557324 17 H s
219 -1.212377 8 C py 75 -1.144427 3 C pz
102 0.947685 4 C px 104 -0.894126 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730109D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.521278 3 C s 130 -5.276236 5 C s
323 2.875948 12 H s 43 -2.480696 2 C s
104 -2.449536 4 C pz 101 -2.188815 4 C s
162 1.827932 6 C pz 393 -1.795022 19 H s
74 1.418951 3 C py 159 1.408605 6 C s
Vector 49 Occ=0.000000D+00 E= 2.922031D-02
MO Center= 1.7D-01, -9.1D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.123902 5 C s 363 2.990242 16 H s
43 2.960666 2 C s 333 -2.719135 13 H s
103 2.698913 4 C py 275 2.606624 10 C s
159 -2.312438 6 C s 277 1.930832 10 C py
393 1.821154 19 H s 373 -1.792875 17 H s
Vector 50 Occ=0.000000D+00 E= 3.755443D-02
MO Center= -5.4D-02, -6.6D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.149156 2 C s 383 2.366541 18 H s
159 -2.347656 6 C s 75 -2.012363 3 C pz
373 -1.998030 17 H s 333 -1.729086 13 H s
72 -1.515176 3 C s 101 1.448713 4 C s
132 -1.225379 5 C py 103 1.207224 4 C py
Vector 51 Occ=0.000000D+00 E= 4.838224D-02
MO Center= -8.4D-02, -2.0D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.109841 3 C s 343 -3.615266 14 H s
393 -3.433767 19 H s 130 -3.250967 5 C s
363 3.187257 16 H s 333 2.745633 13 H s
373 -2.758100 17 H s 133 -2.449593 5 C pz
307 2.103943 11 C pz 103 -2.046846 4 C py
Vector 52 Occ=0.000000D+00 E= 5.669388D-02
MO Center= 1.0D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.101958 14 H s 333 -4.248905 13 H s
132 -3.732018 5 C py 219 -3.010706 8 C py
101 2.746834 4 C s 393 -2.749880 19 H s
103 2.730795 4 C py 323 2.676179 12 H s
74 -2.213177 3 C py 353 -2.178130 15 H s
Vector 53 Occ=0.000000D+00 E= 6.016921D-02
MO Center= -1.6D-02, 3.7D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.849426 3 C s 130 -4.544176 5 C s
343 3.162420 14 H s 393 -2.957721 19 H s
104 -2.382714 4 C pz 333 -2.376750 13 H s
323 2.216583 12 H s 73 2.184443 3 C px
373 2.028628 17 H s 103 2.000724 4 C py
Vector 54 Occ=0.000000D+00 E= 6.682597D-02
MO Center= 5.3D-01, -8.0D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.369609 3 C s 43 -8.150601 2 C s
130 -6.227041 5 C s 101 -5.820761 4 C s
159 5.726044 6 C s 74 3.633176 3 C py
161 2.392645 6 C py 275 2.227477 10 C s
73 -1.942554 3 C px 46 1.838908 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.110569D-02
MO Center= -8.2D-01, 5.1D-02, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.552086 3 C s 130 -8.448423 5 C s
101 -3.505862 4 C s 43 -3.233312 2 C s
104 -2.851593 4 C pz 75 -2.727922 3 C pz
159 2.387955 6 C s 307 2.353786 11 C pz
393 -2.318385 19 H s 102 2.218130 4 C px
Vector 56 Occ=0.000000D+00 E= 8.432820D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.260539 2 C s 75 -11.033762 3 C pz
159 -9.561690 6 C s 133 -8.567884 5 C pz
73 6.972735 3 C px 101 6.217396 4 C s
343 -5.648756 14 H s 131 5.527964 5 C px
130 -5.000793 5 C s 161 -4.423631 6 C py
Vector 57 Occ=0.000000D+00 E= 8.664366D-02
MO Center= -6.7D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.813142 2 C s 159 -8.894735 6 C s
101 6.495444 4 C s 75 -5.537316 3 C pz
72 -4.752054 3 C s 74 -3.979776 3 C py
333 -3.940047 13 H s 132 -3.873279 5 C py
133 -3.463068 5 C pz 103 3.018913 4 C py
Vector 58 Occ=0.000000D+00 E= 9.590407D-02
MO Center= -2.7D-01, -9.1D-01, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.723738 2 C s 219 6.492249 8 C py
306 -4.222998 11 C py 275 3.898022 10 C s
75 -3.714886 3 C pz 373 3.589511 17 H s
133 -3.416736 5 C pz 383 -3.250191 18 H s
393 -3.185787 19 H s 130 -2.962298 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011011D-01
MO Center= 3.7D-01, -3.8D-01, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.711158 2 C s 219 5.310146 8 C py
159 -3.357867 6 C s 306 -3.111004 11 C py
275 3.060461 10 C s 131 2.920606 5 C px
343 -2.876137 14 H s 160 -2.821478 6 C px
133 -2.608527 5 C pz 75 -2.389701 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055419D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.118632 2 C s 75 -9.516779 3 C pz
159 -9.145764 6 C s 133 -7.452055 5 C pz
275 -7.464163 10 C s 393 -6.537603 19 H s
130 -6.288915 5 C s 73 5.759663 3 C px
162 5.173478 6 C pz 101 5.089212 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122854D-01
MO Center= 5.9D-01, 1.0D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.051933 2 C s 72 -13.516584 3 C s
159 -12.536945 6 C s 132 -6.240060 5 C py
343 5.775200 14 H s 101 5.488675 4 C s
46 -4.650631 2 C pz 75 -4.663554 3 C pz
74 -4.246653 3 C py 161 -4.049111 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142454D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.926192 3 C s 275 8.891045 10 C s
307 6.240059 11 C pz 393 -6.174254 19 H s
130 -5.321477 5 C s 306 -4.752373 11 C py
305 -4.392634 11 C px 323 -3.795365 12 H s
75 -3.299616 3 C pz 74 3.041487 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188582D-01
MO Center= 4.0D-01, 6.0D-01, -9.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.985886 3 C s 130 -10.212732 5 C s
159 7.509615 6 C s 275 6.957345 10 C s
43 -6.339047 2 C s 101 -5.795827 4 C s
74 5.595645 3 C py 104 -3.806739 4 C pz
103 3.509889 4 C py 343 -3.358672 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259844D-01
MO Center= -8.1D-03, -1.7D+00, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.384825 3 C s 43 -14.916623 2 C s
130 -14.589829 5 C s 159 12.191512 6 C s
275 -12.172038 10 C s 219 -8.672699 8 C py
101 -7.402192 4 C s 162 5.902262 6 C pz
74 5.622636 3 C py 307 4.890032 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280491D-01
MO Center= -2.8D-01, -8.9D-01, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.704981 2 C s 159 -9.268500 6 C s
72 -6.198376 3 C s 275 -5.565257 10 C s
101 5.060244 4 C s 75 -4.747138 3 C pz
219 4.305304 8 C py 73 4.212144 3 C px
306 -4.205668 11 C py 161 -3.725823 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314808D-01
MO Center= -2.2D-01, 3.3D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.962331 3 C s 130 -6.556563 5 C s
43 4.477861 2 C s 323 -3.951563 12 H s
104 -3.817140 4 C pz 363 3.399415 16 H s
74 3.291592 3 C py 219 3.222756 8 C py
277 2.801471 10 C py 131 2.695051 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395899D-01
MO Center= -4.9D-02, -9.2D-01, 3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.382973 16 H s 277 4.043018 10 C py
373 -3.438295 17 H s 275 2.855926 10 C s
305 -2.397873 11 C px 306 2.354425 11 C py
74 -2.214095 3 C py 162 2.129203 6 C pz
383 -2.056954 18 H s 43 -2.043141 2 C s
Vector 68 Occ=0.000000D+00 E= 1.405752D-01
MO Center= -5.4D-01, -4.8D-01, 6.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.542260 3 C s 43 -13.133322 2 C s
159 11.644400 6 C s 101 -7.346191 4 C s
74 6.591177 3 C py 130 -6.256864 5 C s
75 5.576337 3 C pz 46 5.237427 2 C pz
220 4.279511 8 C pz 161 4.246527 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455281D-01
MO Center= -5.1D-01, 3.1D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.223147 2 C s 159 -10.533604 6 C s
132 -8.353159 5 C py 73 7.825096 3 C px
104 -7.656554 4 C pz 75 -7.400727 3 C pz
130 -7.328006 5 C s 46 -6.880519 2 C pz
323 6.159297 12 H s 101 6.113745 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492348D-01
MO Center= -3.0D-01, 2.7D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.760278 3 C s 130 -6.399362 5 C s
104 -5.352025 4 C pz 103 -5.013697 4 C py
323 4.943236 12 H s 275 -4.855871 10 C s
101 -4.829597 4 C s 159 4.770641 6 C s
43 -4.108705 2 C s 102 3.994447 4 C px
Vector 71 Occ=0.000000D+00 E= 1.505648D-01
MO Center= 5.0D-01, 1.3D+00, -8.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.061878 2 C s 159 -9.302846 6 C s
103 8.779463 4 C py 333 -8.546023 13 H s
132 -8.502666 5 C py 75 -7.801159 3 C pz
101 7.384616 4 C s 130 -6.773718 5 C s
102 5.973328 4 C px 343 5.704679 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602195D-01
MO Center= 4.1D-02, 5.4D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.454116 14 H s 132 -7.151531 5 C py
162 -5.821928 6 C pz 133 5.773606 5 C pz
72 -5.341622 3 C s 220 4.665637 8 C pz
103 4.483721 4 C py 333 -3.762532 13 H s
353 -3.051771 15 H s 393 -3.010584 19 H s
Vector 73 Occ=0.000000D+00 E= 1.639251D-01
MO Center= 4.4D-01, -2.9D-01, 5.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.627846 2 C s 72 -13.187185 3 C s
159 -12.942928 6 C s 75 -10.816475 3 C pz
101 9.193718 4 C s 133 -5.037673 5 C pz
130 4.851975 5 C s 307 4.503819 11 C pz
393 -4.245151 19 H s 74 -4.209096 3 C py
Vector 74 Occ=0.000000D+00 E= 1.642252D-01
MO Center= -4.2D-01, -9.7D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.750976 3 C s 130 -24.818813 5 C s
101 -11.227424 4 C s 104 -11.232109 4 C pz
43 -10.044742 2 C s 74 9.878781 3 C py
159 9.372862 6 C s 393 -8.881163 19 H s
102 6.909494 4 C px 323 5.485762 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708085D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.434569 3 C s 130 -5.410214 5 C s
103 5.191452 4 C py 43 -4.483135 2 C s
333 -4.325408 13 H s 306 3.792323 11 C py
343 3.461888 14 H s 307 3.429062 11 C pz
132 -3.206560 5 C py 45 2.928707 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810438D-01
MO Center= -4.4D-01, 5.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.497576 2 C s 130 -9.994121 5 C s
72 7.159102 3 C s 75 -6.931495 3 C pz
133 -6.330342 5 C pz 102 6.143868 4 C px
333 5.748722 13 H s 104 -5.362204 4 C pz
159 -5.337012 6 C s 103 -4.832948 4 C py
Vector 77 Occ=0.000000D+00 E= 1.823354D-01
MO Center= 5.2D-01, -1.0D+00, -9.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.392259 5 C s 43 -18.139203 2 C s
104 14.770173 4 C pz 72 -13.699340 3 C s
75 11.956147 3 C pz 159 9.770961 6 C s
132 8.359348 5 C py 73 -7.700259 3 C px
102 -7.476867 4 C px 131 -6.426046 5 C px
Vector 78 Occ=0.000000D+00 E= 1.927976D-01
MO Center= 1.7D-01, 1.7D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.901990 2 C s 72 -17.381561 3 C s
159 -15.170283 6 C s 101 9.117935 4 C s
46 -6.091001 2 C pz 73 5.435497 3 C px
131 5.032075 5 C px 74 -4.633326 3 C py
104 -4.535213 4 C pz 130 4.406760 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977853D-01
MO Center= -8.0D-02, -2.8D-02, 8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.399877 2 C s 75 -10.622920 3 C pz
130 -10.519835 5 C s 159 -10.440169 6 C s
73 10.163836 3 C px 161 -7.857151 6 C py
131 7.462874 5 C px 306 -6.506741 11 C py
133 -6.458665 5 C pz 104 -5.813597 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023221D-01
MO Center= 2.5D-01, 1.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.213767 3 C s 130 -37.046525 5 C s
104 -16.752859 4 C pz 101 -13.944964 4 C s
74 11.005097 3 C py 159 10.007629 6 C s
102 9.733980 4 C px 43 -8.405743 2 C s
161 6.770202 6 C py 132 -5.578596 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072377D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.770604 3 C s 130 -31.719528 5 C s
133 -14.398756 5 C pz 219 13.624135 8 C py
74 12.746644 3 C py 75 -12.627040 3 C pz
162 10.537413 6 C pz 104 -10.457040 4 C pz
101 -10.043517 4 C s 275 9.360946 10 C s
Vector 82 Occ=0.000000D+00 E= 2.241811D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.160988 2 C s 159 -16.285941 6 C s
72 -11.707344 3 C s 132 -10.015782 5 C py
219 -8.603608 8 C py 104 -8.447673 4 C pz
46 -7.552996 2 C pz 162 6.159878 6 C pz
101 5.988646 4 C s 102 5.770684 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350862D-01
MO Center= 4.1D-01, -4.2D-01, 2.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.688280 3 C s 219 -12.455784 8 C py
275 -11.515628 10 C s 130 -9.296797 5 C s
73 6.873667 3 C px 220 -5.709958 8 C pz
104 -5.138021 4 C pz 75 -4.821535 3 C pz
213 4.451041 8 C s 217 4.292499 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411706D-01
MO Center= 4.3D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.035438 5 C s 72 47.299933 3 C s
104 -26.263007 4 C pz 75 -24.096257 3 C pz
43 19.047159 2 C s 102 18.444297 4 C px
133 -15.745864 5 C pz 132 -14.127505 5 C py
73 12.679975 3 C px 103 11.432701 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460663D-01
MO Center= 6.0D-02, -1.0D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.584301 3 C s 130 -14.724468 5 C s
101 -14.436300 4 C s 159 13.192683 6 C s
43 -12.181520 2 C s 275 11.299071 10 C s
74 9.892831 3 C py 219 8.540643 8 C py
104 -7.412175 4 C pz 75 7.352548 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.519091D-01
MO Center= 4.7D-01, -6.2D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.524438 5 C s 72 22.311504 3 C s
104 -12.449029 4 C pz 75 -11.789042 3 C pz
132 -11.015103 5 C py 73 10.860121 3 C px
219 -10.218122 8 C py 43 9.892713 2 C s
133 -6.897189 5 C pz 306 6.906510 11 C py
Vector 87 Occ=0.000000D+00 E= 2.576516D-01
MO Center= 2.3D-01, 2.5D-01, 5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.276746 3 C s 130 -18.458436 5 C s
104 -11.776107 4 C pz 219 10.761357 8 C py
306 -8.545650 11 C py 101 -7.424054 4 C s
74 7.315025 3 C py 393 -5.861793 19 H s
102 4.817095 4 C px 73 4.718976 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617890D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.994313 2 C s 72 -44.359890 3 C s
159 -40.179529 6 C s 101 25.533368 4 C s
75 -19.987994 3 C pz 74 -16.218564 3 C py
161 -14.829429 6 C py 73 12.199917 3 C px
130 11.143559 5 C s 162 -10.816714 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670912D-01
MO Center= -3.5D-01, 1.5D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.147735 2 C s 159 -39.661142 6 C s
72 -26.527386 3 C s 75 -25.690742 3 C pz
101 22.816706 4 C s 132 -18.532885 5 C py
73 15.114998 3 C px 275 10.499758 10 C s
104 -9.937055 4 C pz 74 -9.589419 3 C py
Vector 90 Occ=0.000000D+00 E= 2.726243D-01
MO Center= -2.9D-01, 5.6D-01, 7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.681687 3 C s 130 -15.673789 5 C s
43 -8.554755 2 C s 133 -7.603623 5 C pz
275 7.412910 10 C s 307 7.176900 11 C pz
101 -6.877672 4 C s 162 6.850357 6 C pz
159 6.082972 6 C s 75 -5.616413 3 C pz
Vector 91 Occ=0.000000D+00 E= 2.770881D-01
MO Center= 7.5D-01, 6.7D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.515393 2 C s 159 -29.536411 6 C s
75 -22.910869 3 C pz 133 -16.247378 5 C pz
73 14.002704 3 C px 101 13.567667 4 C s
130 -13.331263 5 C s 104 -11.586042 4 C pz
131 10.128929 5 C px 72 -8.765265 3 C s
Vector 92 Occ=0.000000D+00 E= 2.873447D-01
MO Center= -2.3D-02, -2.6D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.461549 3 C s 130 -24.559661 5 C s
275 -17.647326 10 C s 104 -13.794488 4 C pz
219 -10.108487 8 C py 102 8.698728 4 C px
132 -7.889354 5 C py 75 -6.968328 3 C pz
133 -6.390862 5 C pz 307 6.170834 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901745D-01
MO Center= -1.6D-01, 3.2D-01, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.774647 2 C s 130 -19.599583 5 C s
75 -15.058458 3 C pz 72 13.976975 3 C s
275 -13.525444 10 C s 132 -12.305912 5 C py
104 -11.959535 4 C pz 159 -10.348458 6 C s
73 9.247421 3 C px 102 7.559431 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935581D-01
MO Center= 1.2D-03, 7.4D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.510822 3 C pz 307 10.379904 11 C pz
72 10.309860 3 C s 219 -10.220680 8 C py
220 -10.227503 8 C pz 130 -8.824796 5 C s
133 -7.632253 5 C pz 73 6.070705 3 C px
162 5.929255 6 C pz 104 -5.740450 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.044971D-01
MO Center= -4.3D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.363585 5 C s 43 -28.408365 2 C s
72 -26.545063 3 C s 104 25.654003 4 C pz
75 22.709257 3 C pz 132 21.405305 5 C py
159 16.711930 6 C s 102 -16.339307 4 C px
73 -13.591117 3 C px 46 9.589374 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136147D-01
MO Center= -3.1D-01, -1.3D+00, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.508036 3 C s 130 -12.250301 5 C s
43 -11.925762 2 C s 159 10.032089 6 C s
101 -8.489374 4 C s 74 7.331513 3 C py
275 5.607639 10 C s 161 4.942505 6 C py
160 -3.801485 6 C px 213 -3.678968 8 C s
Vector 97 Occ=0.000000D+00 E= 3.232218D-01
MO Center= -5.4D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.817138 3 C s 130 -32.108261 5 C s
43 -22.088544 2 C s 159 20.271561 6 C s
101 -17.517317 4 C s 104 -14.591022 4 C pz
74 13.277225 3 C py 161 9.943127 6 C py
102 9.305752 4 C px 219 -6.596621 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290333D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.000574 3 C s 130 -32.486435 5 C s
43 17.394601 2 C s 104 -15.864662 4 C pz
75 -13.399031 3 C pz 133 -13.457518 5 C pz
74 12.697714 3 C py 102 9.961628 4 C px
73 8.275135 3 C px 131 7.984106 5 C px
Vector 99 Occ=0.000000D+00 E= 3.389109D-01
MO Center= 4.0D-01, 3.0D-03, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.815725 5 C s 72 8.044419 3 C s
246 6.042628 9 O s 161 5.705746 6 C py
132 -5.661923 5 C py 104 -5.470412 4 C pz
343 5.347685 14 H s 101 -5.298197 4 C s
126 -5.123471 5 C s 219 -5.074323 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486735D-01
MO Center= 4.4D-01, -3.9D-01, -8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.209977 2 C s 159 -16.882506 6 C s
72 -16.419918 3 C s 74 -13.474835 3 C py
219 -11.742665 8 C py 132 -10.589848 5 C py
101 10.455293 4 C s 306 9.725017 11 C py
75 -6.297621 3 C pz 103 5.750736 4 C py
Vector 101 Occ=0.000000D+00 E= 3.576863D-01
MO Center= 5.9D-01, -2.2D-01, -2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.700708 3 C s 43 21.362380 2 C s
159 -18.410896 6 C s 75 -11.588120 3 C pz
103 -11.458664 4 C py 101 11.110280 4 C s
161 -10.240736 6 C py 130 8.463682 5 C s
246 -8.421404 9 O s 73 7.403775 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596691D-01
MO Center= -4.4D-01, 6.2D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.640867 3 C s 130 -22.660645 5 C s
159 21.371537 6 C s 43 -18.705317 2 C s
74 18.224262 3 C py 101 -15.832185 4 C s
306 -10.572183 11 C py 104 -8.240551 4 C pz
275 7.687074 10 C s 393 -6.687450 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634295D-01
MO Center= 1.1D-01, 2.2D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.685069 2 C s 130 -11.960961 5 C s
104 -9.332017 4 C pz 132 -7.896173 5 C py
159 -7.694361 6 C s 75 -7.425864 3 C pz
102 6.108287 4 C px 72 5.474769 3 C s
103 5.306869 4 C py 188 -4.602310 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662847D-01
MO Center= -3.2D-02, 1.5D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.205306 2 C s 159 -20.595155 6 C s
75 -12.656181 3 C pz 162 -9.997721 6 C pz
104 -9.723808 4 C pz 72 -9.024366 3 C s
130 -8.469265 5 C s 101 8.299796 4 C s
73 7.925114 3 C px 161 -7.847752 6 C py
Vector 105 Occ=0.000000D+00 E= 3.812028D-01
MO Center= 8.6D-02, 1.3D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.904913 5 C s 72 21.786231 3 C s
43 10.217886 2 C s 104 -8.903501 4 C pz
132 -8.086974 5 C py 74 7.986947 3 C py
75 -7.380539 3 C pz 188 7.178445 7 O s
14 -5.980713 1 O s 102 5.954055 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864122D-01
MO Center= -2.8D-01, 2.3D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.278414 3 C s 130 -10.889689 5 C s
104 -5.778504 4 C pz 68 4.909724 3 C s
103 4.236828 4 C py 75 -3.853440 3 C pz
102 3.651553 4 C px 300 -3.449922 11 C s
275 -3.126966 10 C s 132 -2.963118 5 C py
Vector 107 Occ=0.000000D+00 E= 3.928144D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.439131 3 C s 159 23.088452 6 C s
43 -22.847025 2 C s 101 -16.075295 4 C s
130 -14.208971 5 C s 74 13.441371 3 C py
219 9.497523 8 C py 275 9.412557 10 C s
75 8.497023 3 C pz 306 -6.974942 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292134D-01
MO Center= -2.3D-01, -5.4D-01, -3.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.912552 5 C s 72 -12.140525 3 C s
75 11.884669 3 C pz 43 -10.581541 2 C s
104 8.194039 4 C pz 159 8.082700 6 C s
73 -7.252467 3 C px 133 6.613603 5 C pz
300 6.297964 11 C s 102 -5.362475 4 C px
Vector 109 Occ=0.000000D+00 E= 4.383083D-01
MO Center= -2.6D-02, -8.1D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.525327 2 C s 159 -7.591066 6 C s
72 -6.469484 3 C s 306 -4.770940 11 C py
39 -4.592052 2 C s 75 -4.546387 3 C pz
300 4.445010 11 C s 219 3.857477 8 C py
188 3.620215 7 O s 101 3.315190 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479196D-01
MO Center= 3.1D-01, -2.0D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.024849 2 C s 159 -28.108550 6 C s
75 -20.910041 3 C pz 101 15.136191 4 C s
72 -13.587111 3 C s 73 12.357537 3 C px
74 -10.186516 3 C py 188 8.897707 7 O s
132 -8.657982 5 C py 133 -8.334002 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606889D-01
MO Center= 3.9D-02, 1.2D+00, 3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.153928 5 C s 72 -12.295818 3 C s
75 7.387746 3 C pz 104 5.796901 4 C pz
132 4.610618 5 C py 213 4.535489 8 C s
14 -4.457206 1 O s 73 -4.437344 3 C px
219 -4.352847 8 C py 275 -4.267067 10 C s
Vector 112 Occ=0.000000D+00 E= 4.664598D-01
MO Center= 7.9D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.345794 2 C s 300 6.784392 11 C s
159 -6.005090 6 C s 155 -5.355681 6 C s
188 5.369875 7 O s 97 -4.543800 4 C s
162 4.525580 6 C pz 213 -4.117723 8 C s
130 -3.657414 5 C s 75 -3.279535 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803610D-01
MO Center= -5.0D-01, 9.4D-01, 6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.546637 3 C s 43 -15.924000 2 C s
159 13.073795 6 C s 130 -10.201416 5 C s
39 -7.452295 2 C s 101 -7.141376 4 C s
14 5.361622 1 O s 126 5.173330 5 C s
188 -4.972044 7 O s 74 4.905053 3 C py
Vector 114 Occ=0.000000D+00 E= 4.842807D-01
MO Center= 1.2D-01, 6.3D-01, -1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.171453 2 C s 219 -4.496195 8 C py
300 4.290258 11 C s 126 4.173197 5 C s
97 -3.992449 4 C s 75 -3.877732 3 C pz
159 -3.321760 6 C s 271 -3.300957 10 C s
275 -3.152551 10 C s 101 2.967199 4 C s
Vector 115 Occ=0.000000D+00 E= 5.045074D-01
MO Center= -2.2D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.634887 4 C s 75 12.450072 3 C pz
130 12.049962 5 C s 43 -9.728449 2 C s
126 -8.276914 5 C s 159 8.177790 6 C s
73 -7.871479 3 C px 132 7.310936 5 C py
300 6.929439 11 C s 72 -5.983777 3 C s
center of mass
--------------
x = 0.06133412 y = 0.06926098 z = 0.08819808
moments of inertia (a.u.)
------------------
2951.695551457196 382.306691143567 676.776370818834
382.306691143567 1630.426013509650 -893.645114741483
676.776370818834 -893.645114741483 2142.532587571375
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.631495 -2.638427 -2.638427 5.908349
1 0 1 0 -0.869598 -0.681030 -0.681030 0.492462
1 0 0 1 -1.522474 -1.909759 -1.909759 2.297044
2 2 0 0 -47.731204 -135.938050 -135.938050 224.144896
2 1 1 0 5.462016 98.441657 98.441657 -191.421298
2 1 0 1 -1.861193 181.188173 181.188173 -364.237539
2 0 2 0 -51.890525 -500.359909 -500.359909 948.829292
2 0 1 1 -6.299669 -239.501574 -239.501574 472.703479
2 0 0 2 -46.136126 -355.676760 -355.676760 665.217394
Line search:
step= 1.00 grad=-1.9D-06 hess= 4.2D-08 energy= -535.491373 mode=accept
new step= 1.00 predicted energy= -535.491373
--------
Step 26
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33568408 2.73784228 2.51053609
2 C 6.0000 -1.22249203 1.55753657 2.26132111
3 C 6.0000 -0.52189949 1.00499261 1.08928509
4 C 6.0000 0.08640914 1.84171097 0.14973823
5 C 6.0000 0.74029186 1.28041043 -0.92794559
6 C 6.0000 0.80748437 -0.10599756 -1.09959386
7 O 8.0000 1.50260705 -0.65091837 -2.14395045
8 C 6.0000 0.17612600 -0.95744980 -0.17588541
9 O 8.0000 0.16998064 -2.32039304 -0.20393381
10 C 6.0000 0.25563445 -3.04256847 -1.43769096
11 C 6.0000 -0.47080729 -0.37554590 0.91031928
12 H 1.0000 -1.66223348 0.79736246 2.93715100
13 H 1.0000 0.04128158 2.91248456 0.28352134
14 H 1.0000 1.23063336 1.91404324 -1.65833202
15 H 1.0000 1.86709316 0.05627084 -2.68504827
16 H 1.0000 0.01645673 -4.07010597 -1.17801664
17 H 1.0000 1.25132394 -2.99091433 -1.86796877
18 H 1.0000 -0.47433228 -2.67101353 -2.15794024
19 H 1.0000 -0.94337012 -1.03830735 1.62367476
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3726411033
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.9083488911 0.4924623888 2.2970435238
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28310E-07
Largest S eigenvalue : 8.42529E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.28D-07 1.60D-06 3.56D-06 6.02D-06 8.43D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1511.0
Time prior to 1st pass: 1511.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913734133 -1.12D+03 1.27D-06 8.87D-08 1516.0
d= 0,ls=0.0,diis 2 -535.4913733793 3.40D-08 8.80D-07 4.61D-07 1520.9
Total DFT energy = -535.491373379334
One electron energy = -1881.079577920630
Coulomb energy = 836.453654526896
Exchange-Corr. energy = -72.238091088867
Nuclear repulsion energy = 581.372641103267
Numeric. integr. density = 79.999989470075
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019332D+01
MO Center= -2.7D-01, 1.3D+00, 7.0D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.430965 3 C s 88 -0.363522 4 C s
60 0.345126 3 C s 89 -0.291166 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097641D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466939 7 O s 184 0.319873 7 O s
238 0.182681 9 O s 176 -0.158461 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071004D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469715 9 O s 242 0.325496 9 O s
180 -0.200987 7 O s 184 -0.163372 7 O s
213 0.158600 8 C s 234 -0.158620 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046807D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483219 1 O s 10 0.315310 1 O s
35 0.215122 2 C s 2 -0.164865 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780686D-01
MO Center= 8.3D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221764 3 C s 296 0.216800 11 C s
93 0.209576 4 C s 122 0.198398 5 C s
151 0.173761 6 C s 209 0.172740 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804745D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260423 8 C s 93 0.236940 4 C s
122 0.201911 5 C s 267 0.192842 10 C s
296 -0.176867 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783804D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270583 3 C s 151 -0.249706 6 C s
122 -0.210987 5 C s 296 0.176351 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111890D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332397 10 C s 93 -0.170272 4 C s
151 0.156843 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671777D-01
MO Center= 6.8D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218334 11 C s 35 0.201515 2 C s
151 0.174347 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445712D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229595 4 C s 35 -0.188905 2 C s
122 -0.188092 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805198D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223830 2 C s 209 0.171526 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745800D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194637 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342926D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121698 9 O py 38 0.120319 2 C pz
321 0.111053 12 H s 96 -0.109549 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088101D-01
MO Center= -1.5D-02, -5.1D-01, 6.3D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163155 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911816D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191788 3 C s 130 -0.154772 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815497D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181305 9 O px 268 0.180828 10 C px
243 0.156758 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594525D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139156 6 C s 299 0.137664 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501582D-01
MO Center= -1.2D-01, 4.0D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127492 7 O py 298 0.119650 11 C py
8 0.118521 1 O py 391 -0.115780 19 H s
10 0.114926 1 O s
Vector 29 Occ=2.000000D+00 E=-4.449292D-01
MO Center= 4.1D-02, -7.3D-01, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.141517 10 C py
Vector 30 Occ=2.000000D+00 E=-4.342627D-01
MO Center= 4.8D-01, -3.7D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193013 7 O px 185 0.168779 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216364D-01
MO Center= -8.1D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191049 1 O py 72 -0.180346 3 C s
182 -0.164340 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065786D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219177 1 O px 36 0.188371 2 C px
11 0.182024 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957587D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194101 7 O py 186 0.159901 7 O py
96 -0.150978 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857216D-01
MO Center= 5.6D-03, 2.3D-01, 1.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183564 4 C py 66 -0.154705 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703585D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146895 7 O px 185 0.136470 7 O px
239 -0.132510 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437248D-01
MO Center= 1.2D-01, -6.4D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189564 9 O pz 245 0.175735 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.266779D-01
MO Center= 2.1D-01, -1.1D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252665 9 O px 243 0.238710 9 O px
235 0.174014 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660971D-01
MO Center= 7.4D-02, 4.8D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189023 5 C px 297 -0.178828 11 C px
127 0.167358 5 C px 301 -0.156387 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620118D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325197 1 O pz 13 0.302917 1 O pz
5 0.225168 1 O pz 43 0.204488 2 C s
7 -0.180026 1 O px 11 -0.167793 1 O px
322 -0.164665 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358123D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207427 9 O px 243 0.203690 9 O px
210 -0.162018 8 C px 214 -0.157458 8 C px
Vector 41 Occ=0.000000D+00 E=-6.738053D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274434 2 C px 156 0.208578 6 C px
11 -0.201654 1 O px 36 0.202442 2 C px
102 -0.188624 4 C px 7 -0.186256 1 O px
73 0.184724 3 C px 42 0.166940 2 C pz
152 0.156465 6 C px 158 0.153253 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.004794D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.526278 8 C py 305 -0.476897 11 C px
275 0.464262 10 C s 131 -0.430621 5 C px
220 0.426062 8 C pz 218 0.341303 8 C px
102 0.339496 4 C px 307 -0.315634 11 C pz
133 -0.300873 5 C pz 127 -0.280461 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471709D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718359 14 H s 275 -1.558206 10 C s
43 -1.104081 2 C s 353 1.088920 15 H s
133 1.075092 5 C pz 75 0.913609 3 C pz
131 -0.780001 5 C px 219 -0.698555 8 C py
383 0.575310 18 H s 132 -0.566790 5 C py
Vector 44 Occ=0.000000D+00 E=-3.140183D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.224854 10 C s 43 1.854464 2 C s
393 -1.615129 19 H s 383 -1.486011 18 H s
363 -1.387923 16 H s 130 -1.376925 5 C s
343 1.129421 14 H s 75 -1.077488 3 C pz
306 -1.053510 11 C py 307 1.046943 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.511196D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.497254 3 C s 343 -2.390070 14 H s
43 2.348793 2 C s 133 -2.057681 5 C pz
393 -2.001606 19 H s 323 -1.959397 12 H s
75 -1.686741 3 C pz 130 -1.412372 5 C s
306 -1.381937 11 C py 131 1.351591 5 C px
Vector 46 Occ=0.000000D+00 E= 1.496170D-02
MO Center= -8.2D-04, 3.2D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.267201 5 C s 275 2.241801 10 C s
333 -2.214151 13 H s 393 2.083952 19 H s
43 -1.897689 2 C s 343 -1.676776 14 H s
72 -1.633631 3 C s 306 1.554066 11 C py
103 1.476992 4 C py 383 -1.239551 18 H s
Vector 47 Occ=0.000000D+00 E= 2.311634D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.479621 3 C s 130 -2.388999 5 C s
383 -2.387990 18 H s 363 2.153580 16 H s
275 -1.713346 10 C s 373 1.557309 17 H s
219 -1.212430 8 C py 75 -1.144539 3 C pz
102 0.947745 4 C px 104 -0.894357 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730014D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.520813 3 C s 130 -5.276260 5 C s
323 2.875770 12 H s 43 -2.480182 2 C s
104 -2.449484 4 C pz 101 -2.188600 4 C s
162 1.827956 6 C pz 393 -1.794529 19 H s
74 1.418895 3 C py 159 1.408157 6 C s
Vector 49 Occ=0.000000D+00 E= 2.921985D-02
MO Center= 1.7D-01, -9.1D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.122941 5 C s 363 2.990159 16 H s
43 2.961073 2 C s 333 -2.718988 13 H s
103 2.698707 4 C py 275 2.606997 10 C s
159 -2.312643 6 C s 277 1.930896 10 C py
393 1.821328 19 H s 373 -1.793141 17 H s
Vector 50 Occ=0.000000D+00 E= 3.755378D-02
MO Center= -5.4D-02, -6.6D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.149414 2 C s 383 2.366382 18 H s
159 -2.347830 6 C s 75 -2.012559 3 C pz
373 -1.998117 17 H s 333 -1.729001 13 H s
72 -1.515044 3 C s 101 1.448759 4 C s
132 -1.225358 5 C py 103 1.207200 4 C py
Vector 51 Occ=0.000000D+00 E= 4.838274D-02
MO Center= -8.4D-02, -2.0D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.110129 3 C s 343 -3.615272 14 H s
393 -3.434050 19 H s 130 -3.251020 5 C s
363 3.187195 16 H s 333 2.745914 13 H s
373 -2.757953 17 H s 133 -2.449479 5 C pz
307 2.103914 11 C pz 103 -2.047071 4 C py
Vector 52 Occ=0.000000D+00 E= 5.669345D-02
MO Center= 1.0D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.101549 14 H s 333 -4.248715 13 H s
132 -3.731874 5 C py 219 -3.010760 8 C py
101 2.747165 4 C s 393 -2.749399 19 H s
103 2.730646 4 C py 323 2.675898 12 H s
74 -2.213369 3 C py 353 -2.177967 15 H s
Vector 53 Occ=0.000000D+00 E= 6.016872D-02
MO Center= -1.6D-02, 3.7D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.848818 3 C s 130 -4.543987 5 C s
343 3.163084 14 H s 393 -2.958089 19 H s
104 -2.382685 4 C pz 333 -2.377345 13 H s
323 2.216942 12 H s 73 2.184494 3 C px
373 2.028539 17 H s 103 2.001109 4 C py
Vector 54 Occ=0.000000D+00 E= 6.682485D-02
MO Center= 5.3D-01, -8.0D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.368727 3 C s 43 -8.150182 2 C s
130 -6.226457 5 C s 101 -5.820462 4 C s
159 5.725744 6 C s 74 3.632990 3 C py
161 2.392538 6 C py 275 2.227392 10 C s
73 -1.942592 3 C px 46 1.838777 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.110485D-02
MO Center= -8.2D-01, 5.1D-02, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.552360 3 C s 130 -8.448726 5 C s
101 -3.506005 4 C s 43 -3.233367 2 C s
104 -2.851716 4 C pz 75 -2.728014 3 C pz
159 2.387965 6 C s 307 2.353911 11 C pz
393 -2.318550 19 H s 102 2.218257 4 C px
Vector 56 Occ=0.000000D+00 E= 8.432712D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.262244 2 C s 75 -11.034433 3 C pz
159 -9.562844 6 C s 133 -8.568277 5 C pz
73 6.973100 3 C px 101 6.218239 4 C s
343 -5.648531 14 H s 131 5.528149 5 C px
130 -5.000988 5 C s 161 -4.423728 6 C py
Vector 57 Occ=0.000000D+00 E= 8.664379D-02
MO Center= -6.8D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.810882 2 C s 159 -8.893433 6 C s
101 6.494474 4 C s 75 -5.535922 3 C pz
72 -4.751685 3 C s 74 -3.979394 3 C py
333 -3.940017 13 H s 132 -3.872891 5 C py
133 -3.462116 5 C pz 103 3.018782 4 C py
Vector 58 Occ=0.000000D+00 E= 9.590365D-02
MO Center= -2.7D-01, -9.1D-01, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.722546 2 C s 219 6.491949 8 C py
306 -4.222836 11 C py 275 3.898061 10 C s
75 -3.714434 3 C pz 373 3.589487 17 H s
133 -3.416341 5 C pz 383 -3.250428 18 H s
393 -3.185699 19 H s 130 -2.961968 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011004D-01
MO Center= 3.7D-01, -3.8D-01, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.710291 2 C s 219 5.310664 8 C py
159 -3.357065 6 C s 306 -3.111142 11 C py
275 3.060968 10 C s 131 2.920616 5 C px
343 -2.876329 14 H s 160 -2.821469 6 C px
133 -2.608452 5 C pz 75 -2.389413 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055410D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.117112 2 C s 75 -9.516366 3 C pz
159 -9.144543 6 C s 133 -7.452146 5 C pz
275 -7.464180 10 C s 393 -6.537621 19 H s
130 -6.288879 5 C s 73 5.759358 3 C px
162 5.173528 6 C pz 101 5.088553 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122847D-01
MO Center= 5.9D-01, 1.0D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.051889 2 C s 72 -13.513363 3 C s
159 -12.536308 6 C s 132 -6.240026 5 C py
343 5.774526 14 H s 101 5.488238 4 C s
46 -4.650328 2 C pz 75 -4.664255 3 C pz
74 -4.245740 3 C py 161 -4.048941 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142446D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.926366 3 C s 275 8.891357 10 C s
307 6.239866 11 C pz 393 -6.173947 19 H s
130 -5.321270 5 C s 306 -4.752042 11 C py
305 -4.392555 11 C px 323 -3.795288 12 H s
75 -3.299278 3 C pz 74 3.041446 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188579D-01
MO Center= 4.0D-01, 6.0D-01, -9.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.985577 3 C s 130 -10.212090 5 C s
159 7.509867 6 C s 275 6.957011 10 C s
43 -6.339593 2 C s 101 -5.795788 4 C s
74 5.595563 3 C py 104 -3.806446 4 C pz
103 3.510054 4 C py 343 -3.359231 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259838D-01
MO Center= -8.2D-03, -1.7D+00, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.385981 3 C s 43 -14.917372 2 C s
130 -14.590318 5 C s 159 12.192219 6 C s
275 -12.171608 10 C s 219 -8.672706 8 C py
101 -7.402540 4 C s 162 5.902478 6 C pz
74 5.622961 3 C py 307 4.890154 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280483D-01
MO Center= -2.8D-01, -8.9D-01, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.704202 2 C s 159 -9.267688 6 C s
72 -6.196361 3 C s 275 -5.565472 10 C s
101 5.059730 4 C s 75 -4.747121 3 C pz
219 4.305113 8 C py 73 4.212187 3 C px
306 -4.205784 11 C py 161 -3.725482 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314804D-01
MO Center= -2.2D-01, 3.3D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.962292 3 C s 130 -6.556275 5 C s
43 4.477313 2 C s 323 -3.951360 12 H s
104 -3.816957 4 C pz 363 3.399508 16 H s
74 3.291362 3 C py 219 3.222540 8 C py
277 2.801527 10 C py 131 2.694937 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395891D-01
MO Center= -4.9D-02, -9.2D-01, 3.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.383019 16 H s 277 4.042973 10 C py
373 -3.438127 17 H s 275 2.855681 10 C s
305 -2.397983 11 C px 306 2.354328 11 C py
74 -2.214445 3 C py 162 2.129341 6 C pz
383 -2.057193 18 H s 43 -2.042520 2 C s
Vector 68 Occ=0.000000D+00 E= 1.405744D-01
MO Center= -5.4D-01, -4.8D-01, 6.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.542338 3 C s 43 -13.133005 2 C s
159 11.644169 6 C s 101 -7.346060 4 C s
74 6.591040 3 C py 130 -6.257253 5 C s
75 5.576098 3 C pz 46 5.236989 2 C pz
220 4.279622 8 C pz 161 4.246614 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455274D-01
MO Center= -5.1D-01, 3.1D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.223131 2 C s 159 -10.533883 6 C s
132 -8.352354 5 C py 73 7.824974 3 C px
104 -7.656565 4 C pz 75 -7.400776 3 C pz
130 -7.327265 5 C s 46 -6.881117 2 C pz
323 6.160200 12 H s 101 6.113603 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492344D-01
MO Center= -3.0D-01, 2.7D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.758493 3 C s 130 -6.399174 5 C s
104 -5.351585 4 C pz 103 -5.011239 4 C py
323 4.941867 12 H s 275 -4.857562 10 C s
101 -4.827596 4 C s 159 4.768985 6 C s
43 -4.105641 2 C s 102 3.995393 4 C px
Vector 71 Occ=0.000000D+00 E= 1.505644D-01
MO Center= 5.0D-01, 1.3D+00, -8.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.064297 2 C s 159 -9.304973 6 C s
103 8.781242 4 C py 333 -8.547543 13 H s
132 -8.503577 5 C py 75 -7.801895 3 C pz
101 7.386376 4 C s 130 -6.772660 5 C s
102 5.972362 4 C px 343 5.704488 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602191D-01
MO Center= 4.1D-02, 5.4D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.454623 14 H s 132 -7.152452 5 C py
162 -5.821817 6 C pz 133 5.773473 5 C pz
72 -5.342673 3 C s 220 4.665388 8 C pz
103 4.484748 4 C py 333 -3.763435 13 H s
353 -3.051821 15 H s 393 -3.010009 19 H s
Vector 73 Occ=0.000000D+00 E= 1.639244D-01
MO Center= 4.4D-01, -2.9D-01, 5.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.625878 2 C s 72 -13.181356 3 C s
159 -12.941239 6 C s 75 -10.816958 3 C pz
101 9.191668 4 C s 133 -5.038122 5 C pz
130 4.847561 5 C s 307 4.504853 11 C pz
393 -4.246888 19 H s 74 -4.207457 3 C py
Vector 74 Occ=0.000000D+00 E= 1.642242D-01
MO Center= -4.2D-01, -9.7D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.752814 3 C s 130 -24.818788 5 C s
101 -11.229405 4 C s 104 -11.231841 4 C pz
43 -10.048659 2 C s 74 9.879560 3 C py
159 9.375872 6 C s 393 -8.880649 19 H s
102 6.908614 4 C px 323 5.485482 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708076D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.435436 3 C s 130 -5.411011 5 C s
103 5.191291 4 C py 43 -4.482918 2 C s
333 -4.325153 13 H s 306 3.792058 11 C py
343 3.461795 14 H s 307 3.429083 11 C pz
132 -3.206637 5 C py 45 2.928545 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810433D-01
MO Center= -4.4D-01, 5.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.496047 2 C s 130 -9.993792 5 C s
72 7.159651 3 C s 75 -6.930774 3 C pz
133 -6.329891 5 C pz 102 6.143826 4 C px
333 5.748877 13 H s 104 -5.361742 4 C pz
159 -5.335875 6 C s 103 -4.833244 4 C py
Vector 77 Occ=0.000000D+00 E= 1.823344D-01
MO Center= 5.2D-01, -1.0D+00, -9.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.390986 5 C s 43 -18.138437 2 C s
104 14.769402 4 C pz 72 -13.698387 3 C s
75 11.955624 3 C pz 159 9.770542 6 C s
132 8.358700 5 C py 73 -7.699820 3 C px
102 -7.476436 4 C px 131 -6.425851 5 C px
Vector 78 Occ=0.000000D+00 E= 1.927964D-01
MO Center= 1.7D-01, 1.7D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.901763 2 C s 72 -17.379644 3 C s
159 -15.169853 6 C s 101 9.117291 4 C s
46 -6.090832 2 C pz 73 5.435787 3 C px
131 5.032488 5 C px 74 -4.632447 3 C py
104 -4.535571 4 C pz 130 4.405302 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977845D-01
MO Center= -8.0D-02, -2.8D-02, 8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.400267 2 C s 75 -10.623078 3 C pz
130 -10.520228 5 C s 159 -10.440393 6 C s
73 10.163930 3 C px 161 -7.857165 6 C py
131 7.462786 5 C px 306 -6.506671 11 C py
133 -6.458638 5 C pz 104 -5.813797 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023215D-01
MO Center= 2.5D-01, 1.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.213498 3 C s 130 -37.045700 5 C s
104 -16.752806 4 C pz 101 -13.945052 4 C s
74 11.004918 3 C py 159 10.008310 6 C s
102 9.733765 4 C px 43 -8.406542 2 C s
161 6.770131 6 C py 132 -5.578357 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072357D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.773567 3 C s 130 -31.721287 5 C s
133 -14.398739 5 C pz 219 13.623537 8 C py
74 12.747363 3 C py 75 -12.626900 3 C pz
162 10.537721 6 C pz 104 -10.457532 4 C pz
101 -10.044633 4 C s 275 9.360776 10 C s
Vector 82 Occ=0.000000D+00 E= 2.241803D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.160609 2 C s 159 -16.285800 6 C s
72 -11.708603 3 C s 132 -10.015400 5 C py
219 -8.603920 8 C py 104 -8.447046 4 C pz
46 -7.552918 2 C pz 162 6.159812 6 C pz
101 5.988934 4 C s 102 5.770222 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350852D-01
MO Center= 4.2D-01, -4.2D-01, 2.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.686321 3 C s 219 -12.455598 8 C py
275 -11.515748 10 C s 130 -9.294422 5 C s
73 6.873242 3 C px 220 -5.709743 8 C pz
104 -5.136725 4 C pz 75 -4.820559 3 C pz
213 4.450920 8 C s 217 4.292535 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411693D-01
MO Center= 4.3D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.035582 5 C s 72 47.299888 3 C s
104 -26.263209 4 C pz 75 -24.096929 3 C pz
43 19.047978 2 C s 102 18.444268 4 C px
133 -15.746347 5 C pz 132 -14.127650 5 C py
73 12.680625 3 C px 103 11.432784 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460657D-01
MO Center= 6.0D-02, -1.0D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.585762 3 C s 130 -14.726264 5 C s
101 -14.436247 4 C s 159 13.192221 6 C s
43 -12.180583 2 C s 275 11.299307 10 C s
74 9.892935 3 C py 219 8.540644 8 C py
104 -7.413196 4 C pz 75 7.351573 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.519076D-01
MO Center= 4.7D-01, -6.2D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.522169 5 C s 72 22.311271 3 C s
104 -12.447092 4 C pz 75 -11.787252 3 C pz
132 -11.014786 5 C py 73 10.858527 3 C px
219 -10.220349 8 C py 43 9.888619 2 C s
133 -6.896216 5 C pz 306 6.908168 11 C py
Vector 87 Occ=0.000000D+00 E= 2.576507D-01
MO Center= 2.3D-01, 2.5D-01, 5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.267201 3 C s 130 -18.459359 5 C s
104 -11.778741 4 C pz 219 10.760110 8 C py
306 -8.544979 11 C py 101 -7.416480 4 C s
74 7.310361 3 C py 393 -5.861599 19 H s
102 4.818337 4 C px 73 4.724504 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617887D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.988291 2 C s 72 -44.361454 3 C s
159 -40.176631 6 C s 101 25.532775 4 C s
75 -19.985102 3 C pz 74 -16.219630 3 C py
161 -14.828266 6 C py 73 12.197483 3 C px
130 11.148059 5 C s 162 -10.816479 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670909D-01
MO Center= -3.5D-01, 1.5D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.151145 2 C s 159 -39.664076 6 C s
72 -26.528395 3 C s 75 -25.693457 3 C pz
101 22.818663 4 C s 132 -18.533542 5 C py
73 15.116383 3 C px 275 10.499650 10 C s
104 -9.937327 4 C pz 74 -9.590520 3 C py
Vector 90 Occ=0.000000D+00 E= 2.726256D-01
MO Center= -2.9D-01, 5.6D-01, 7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.681999 3 C s 130 -15.670257 5 C s
43 -8.561459 2 C s 133 -7.602934 5 C pz
275 7.411363 10 C s 307 7.176133 11 C pz
101 -6.879326 4 C s 162 6.850396 6 C pz
159 6.086815 6 C s 75 -5.613590 3 C pz
Vector 91 Occ=0.000000D+00 E= 2.770862D-01
MO Center= 7.5D-01, 6.7D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.517262 2 C s 159 -29.537449 6 C s
75 -22.911593 3 C pz 133 -16.247645 5 C pz
73 14.003161 3 C px 101 13.568331 4 C s
130 -13.331903 5 C s 104 -11.586352 4 C pz
131 10.129065 5 C px 72 -8.765557 3 C s
Vector 92 Occ=0.000000D+00 E= 2.873444D-01
MO Center= -2.3D-02, -2.6D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.470518 3 C s 130 -24.572513 5 C s
275 -17.654396 10 C s 104 -13.802330 4 C pz
219 -10.112614 8 C py 102 8.703765 4 C px
132 -7.896917 5 C py 75 -6.978225 3 C pz
133 -6.395543 5 C pz 307 6.174105 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901754D-01
MO Center= -1.6D-01, 3.2D-01, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.774394 2 C s 130 -19.585328 5 C s
75 -15.054660 3 C pz 72 13.959038 3 C s
275 -13.516341 10 C s 132 -12.301023 5 C py
104 -11.951661 4 C pz 159 -10.350631 6 C s
73 9.245191 3 C px 102 7.554372 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935583D-01
MO Center= 1.0D-03, 7.4D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.508301 3 C pz 307 10.378335 11 C pz
72 10.308485 3 C s 219 -10.219500 8 C py
220 -10.226240 8 C pz 130 -8.822654 5 C s
133 -7.631157 5 C pz 73 6.069487 3 C px
162 5.928627 6 C pz 104 -5.739221 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.044965D-01
MO Center= -4.3D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.365935 5 C s 43 -28.409889 2 C s
72 -26.547232 3 C s 104 25.655280 4 C pz
75 22.710472 3 C pz 132 21.405614 5 C py
159 16.712590 6 C s 102 -16.340118 4 C px
73 -13.591826 3 C px 46 9.589459 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136141D-01
MO Center= -3.1D-01, -1.3D+00, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.506802 3 C s 130 -12.248331 5 C s
43 -11.927468 2 C s 159 10.033109 6 C s
101 -8.489250 4 C s 74 7.331077 3 C py
275 5.607745 10 C s 161 4.942372 6 C py
160 -3.801176 6 C px 213 -3.678784 8 C s
Vector 97 Occ=0.000000D+00 E= 3.232219D-01
MO Center= -5.4D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.814967 3 C s 130 -32.106096 5 C s
43 -22.089787 2 C s 159 20.272293 6 C s
101 -17.516978 4 C s 104 -14.589865 4 C pz
74 13.276462 3 C py 161 9.943135 6 C py
102 9.305077 4 C px 219 -6.596124 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290333D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.002201 3 C s 130 -32.486482 5 C s
43 17.391538 2 C s 104 -15.864479 4 C pz
75 -13.397776 3 C pz 133 -13.457015 5 C pz
74 12.698048 3 C py 102 9.961498 4 C px
73 8.274405 3 C px 131 7.983830 5 C px
Vector 99 Occ=0.000000D+00 E= 3.389099D-01
MO Center= 4.0D-01, 3.1D-03, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.816755 5 C s 72 8.046960 3 C s
246 6.042557 9 O s 161 5.706693 6 C py
132 -5.662430 5 C py 104 -5.470716 4 C pz
343 5.348192 14 H s 101 -5.299173 4 C s
126 -5.123875 5 C s 219 -5.074673 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486728D-01
MO Center= 4.4D-01, -3.9D-01, -8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.208428 2 C s 159 -16.882072 6 C s
72 -16.423488 3 C s 74 -13.475375 3 C py
219 -11.742329 8 C py 132 -10.588667 5 C py
101 10.455636 4 C s 306 9.725177 11 C py
75 -6.296146 3 C pz 103 5.750543 4 C py
Vector 101 Occ=0.000000D+00 E= 3.576854D-01
MO Center= 5.9D-01, -2.2D-01, -2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.686423 3 C s 43 21.357190 2 C s
159 -18.404619 6 C s 75 -11.587740 3 C pz
103 -11.458868 4 C py 101 11.105618 4 C s
161 -10.239109 6 C py 130 8.455219 5 C s
246 -8.421352 9 O s 73 7.403652 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596689D-01
MO Center= -4.4D-01, 6.2D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.644743 3 C s 130 -22.657930 5 C s
159 21.380016 6 C s 43 -18.717476 2 C s
74 18.227232 3 C py 101 -15.836768 4 C s
306 -10.571356 11 C py 104 -8.236866 4 C pz
275 7.689484 10 C s 393 -6.686059 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634296D-01
MO Center= 1.1D-01, 2.3D-02, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.685195 2 C s 130 -11.971163 5 C s
104 -9.337290 4 C pz 132 -7.897182 5 C py
159 -7.690653 6 C s 75 -7.426125 3 C pz
102 6.111460 4 C px 72 5.488289 3 C s
103 5.304986 4 C py 188 -4.605962 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662833D-01
MO Center= -3.2D-02, 1.5D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.202528 2 C s 159 -20.593964 6 C s
75 -12.654927 3 C pz 162 -9.996485 6 C pz
104 -9.721840 4 C pz 72 -9.025891 3 C s
130 -8.466551 5 C s 101 8.299042 4 C s
73 7.924437 3 C px 161 -7.847608 6 C py
Vector 105 Occ=0.000000D+00 E= 3.812025D-01
MO Center= 8.6D-02, 1.3D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.907805 5 C s 72 21.790239 3 C s
43 10.217373 2 C s 104 -8.904762 4 C pz
132 -8.087393 5 C py 74 7.988131 3 C py
75 -7.381160 3 C pz 188 7.178254 7 O s
14 -5.980631 1 O s 102 5.954846 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864113D-01
MO Center= -2.8D-01, 2.3D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.278587 3 C s 130 -10.889108 5 C s
104 -5.778640 4 C pz 68 4.910093 3 C s
103 4.236306 4 C py 75 -3.852424 3 C pz
102 3.651577 4 C px 300 -3.449723 11 C s
275 -3.126200 10 C s 132 -2.962444 5 C py
Vector 107 Occ=0.000000D+00 E= 3.928132D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.437604 3 C s 159 23.087436 6 C s
43 -22.845966 2 C s 101 -16.074727 4 C s
130 -14.208306 5 C s 74 13.440985 3 C py
219 9.497767 8 C py 275 9.412663 10 C s
75 8.496703 3 C pz 306 -6.974871 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292126D-01
MO Center= -2.3D-01, -5.4D-01, -3.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.912999 5 C s 72 -12.141092 3 C s
75 11.884615 3 C pz 43 -10.581655 2 C s
104 8.194306 4 C pz 159 8.082498 6 C s
73 -7.252464 3 C px 133 6.613562 5 C pz
300 6.297519 11 C s 102 -5.362653 4 C px
Vector 109 Occ=0.000000D+00 E= 4.383075D-01
MO Center= -2.6D-02, -8.1D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.524811 2 C s 159 -7.590609 6 C s
72 -6.471643 3 C s 306 -4.771549 11 C py
39 -4.591757 2 C s 75 -4.545151 3 C pz
300 4.445248 11 C s 219 3.858141 8 C py
188 3.620004 7 O s 101 3.315172 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479182D-01
MO Center= 3.1D-01, -2.0D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.025624 2 C s 159 -28.109122 6 C s
75 -20.910146 3 C pz 101 15.136545 4 C s
72 -13.587999 3 C s 73 12.357600 3 C px
74 -10.186840 3 C py 188 8.897752 7 O s
132 -8.657917 5 C py 133 -8.334069 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606887D-01
MO Center= 3.9D-02, 1.2D+00, 3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.153068 5 C s 72 -12.292882 3 C s
75 7.388633 3 C pz 104 5.796872 4 C pz
132 4.610893 5 C py 213 4.535940 8 C s
14 -4.456981 1 O s 73 -4.437846 3 C px
219 -4.353223 8 C py 275 -4.267070 10 C s
Vector 112 Occ=0.000000D+00 E= 4.664575D-01
MO Center= 7.9D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.346174 2 C s 300 6.784398 11 C s
159 -6.005353 6 C s 155 -5.355751 6 C s
188 5.370058 7 O s 97 -4.543648 4 C s
162 4.525536 6 C pz 213 -4.117749 8 C s
130 -3.657194 5 C s 75 -3.279490 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803612D-01
MO Center= -5.0D-01, 9.4D-01, 6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.546611 3 C s 43 -15.923737 2 C s
159 13.073523 6 C s 130 -10.202288 5 C s
39 -7.452433 2 C s 101 -7.142043 4 C s
14 5.361733 1 O s 126 5.172559 5 C s
188 -4.971193 7 O s 74 4.905092 3 C py
Vector 114 Occ=0.000000D+00 E= 4.842788D-01
MO Center= 1.2D-01, 6.3D-01, -1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.168235 2 C s 219 -4.497343 8 C py
300 4.290439 11 C s 126 4.174537 5 C s
97 -3.993268 4 C s 75 -3.877735 3 C pz
159 -3.319013 6 C s 271 -3.300568 10 C s
275 -3.152804 10 C s 101 2.965519 4 C s
Vector 115 Occ=0.000000D+00 E= 5.045065D-01
MO Center= -2.2D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.634854 4 C s 75 12.450932 3 C pz
130 12.048429 5 C s 43 -9.731855 2 C s
126 -8.276461 5 C s 159 8.180311 6 C s
73 -7.871984 3 C px 132 7.311394 5 C py
300 6.930236 11 C s 72 -5.979850 3 C s
center of mass
--------------
x = 0.06133412 y = 0.06926098 z = 0.08819808
moments of inertia (a.u.)
------------------
2951.695551457196 382.306691143567 676.776370818834
382.306691143567 1630.426013509650 -893.645114741483
676.776370818834 -893.645114741483 2142.532587571375
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.631398 -2.638476 -2.638476 5.908349
1 0 1 0 -0.869311 -0.680887 -0.680887 0.492462
1 0 0 1 -1.522261 -1.909652 -1.909652 2.297044
2 2 0 0 -47.731143 -135.938019 -135.938019 224.144896
2 1 1 0 5.461230 98.441264 98.441264 -191.421298
2 1 0 1 -1.861539 181.188000 181.188000 -364.237539
2 0 2 0 -51.888281 -500.358787 -500.358787 948.829292
2 0 1 1 -6.298411 -239.500945 -239.500945 472.703479
2 0 0 2 -46.135578 -355.676486 -355.676486 665.217394
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.524077 5.173772 4.744225 0.000011 0.000005 0.000006
2 C -2.310175 2.943317 4.273277 0.000017 -0.000017 0.000011
3 C -0.986247 1.899161 2.058450 -0.000147 0.000014 -0.000108
4 C 0.163290 3.480329 0.282964 -0.000021 0.000019 -0.000018
5 C 1.398949 2.419625 -1.753563 0.000090 -0.000016 0.000068
6 C 1.525924 -0.200306 -2.077931 -0.000616 0.000027 -0.000376
7 O 2.839516 -1.230057 -4.051479 0.000030 0.000015 -0.000009
8 C 0.332830 -1.809318 -0.332375 0.001803 -0.000029 0.000411
9 O 0.321217 -4.384907 -0.385379 -0.003147 0.000052 -0.000407
10 C 0.483079 -5.749621 -2.716842 0.001506 -0.000035 0.000124
11 C -0.889697 -0.709679 1.720254 0.000450 -0.000030 0.000280
12 H -3.141166 1.506797 5.550411 -0.000017 0.000007 -0.000002
13 H 0.078011 5.503798 0.535778 -0.000015 -0.000002 -0.000005
14 H 2.325560 3.617017 -3.133793 0.000026 -0.000010 0.000011
15 H 3.528294 0.106336 -5.074006 -0.000081 0.000004 -0.000041
16 H 0.031099 -7.691385 -2.226129 0.000222 -0.000038 0.000057
17 H 2.364659 -5.652009 -3.529949 -0.000058 0.000178 -0.000111
18 H -0.896358 -5.047484 -4.077916 -0.000128 -0.000144 0.000060
19 H -1.782711 -1.962116 3.068300 0.000073 -0.000001 0.000050
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.37 |
----------------------------------------
| WALL | 0.01 | 15.39 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 26 -535.49137338 -1.8D-06 0.00081 0.00013 0.00275 0.01019 1775.9
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 1.21163 0.00000
2 Stretch 2 3 1.47303 0.00001
3 Stretch 2 12 1.10814 0.00000
4 Stretch 3 4 1.39746 -0.00001
5 Stretch 3 11 1.39303 0.00000
6 Stretch 4 5 1.37986 0.00000
7 Stretch 4 13 1.08004 -0.00000
8 Stretch 5 6 1.39861 -0.00001
9 Stretch 5 14 1.08415 -0.00000
10 Stretch 6 7 1.36778 0.00000
11 Stretch 6 8 1.40599 0.00001
12 Stretch 7 15 0.96216 -0.00000
13 Stretch 8 9 1.36325 -0.00000
14 Stretch 8 11 1.39175 0.00000
15 Stretch 9 10 1.43214 0.00000
16 Stretch 10 16 1.08649 0.00000
17 Stretch 10 17 1.08591 0.00000
18 Stretch 10 18 1.09072 -0.00000
19 Stretch 11 19 1.08233 0.00000
20 Bend 1 2 3 124.99474 -0.00000
21 Bend 1 2 12 120.38047 -0.00000
22 Bend 2 3 4 121.15714 0.00000
23 Bend 2 3 11 119.43335 -0.00000
24 Bend 3 2 12 114.62478 0.00001
25 Bend 3 4 5 119.19683 -0.00001
26 Bend 3 4 13 119.48117 0.00000
27 Bend 3 11 8 122.11879 0.00000
28 Bend 3 11 19 120.40882 -0.00000
29 Bend 4 3 11 119.40862 0.00000
30 Bend 4 5 6 121.45635 0.00001
31 Bend 4 5 14 120.18152 0.00000
32 Bend 5 4 13 121.32093 0.00001
33 Bend 5 6 7 120.86702 -0.00002
34 Bend 5 6 8 119.87447 -0.00000
35 Bend 6 5 14 118.35553 -0.00001
36 Bend 6 7 15 109.21401 -0.00001
37 Bend 6 8 9 126.43851 0.00006
38 Bend 6 8 11 117.92240 -0.00001
39 Bend 7 6 8 119.24716 0.00002
40 Bend 8 9 10 121.44002 0.00007
41 Bend 8 11 19 117.47226 -0.00000
42 Bend 9 8 11 115.59317 -0.00005
43 Bend 9 10 16 104.94186 -0.00002
44 Bend 9 10 17 111.85142 -0.00000
45 Bend 9 10 18 110.92017 0.00002
46 Bend 16 10 17 109.97041 -0.00000
47 Bend 16 10 18 109.43050 0.00001
48 Bend 17 10 18 109.62075 -0.00001
49 Torsion 1 2 3 4 0.14738 0.00000
50 Torsion 1 2 3 11 -179.50701 -0.00001
51 Torsion 2 3 4 5 179.52891 -0.00001
52 Torsion 2 3 4 13 -0.09981 -0.00001
53 Torsion 2 3 11 8 -179.97283 -0.00000
54 Torsion 2 3 11 19 0.16038 -0.00000
55 Torsion 3 4 5 6 -0.01824 0.00002
56 Torsion 3 4 5 14 -179.06889 -0.00001
57 Torsion 3 11 8 6 0.90326 0.00000
58 Torsion 3 11 8 9 178.59873 0.00007
59 Torsion 4 3 2 12 -179.82568 0.00000
60 Torsion 4 3 11 8 0.36668 -0.00002
61 Torsion 4 3 11 19 -179.50011 -0.00002
62 Torsion 4 5 6 7 -177.45134 -0.00006
63 Torsion 4 5 6 8 1.31417 -0.00003
64 Torsion 5 4 3 11 -0.81662 0.00001
65 Torsion 5 6 7 15 -1.64248 -0.00003
66 Torsion 5 6 8 9 -179.13635 -0.00005
67 Torsion 5 6 8 11 -1.72004 0.00003
68 Torsion 6 5 4 13 179.60342 0.00002
69 Torsion 6 8 9 10 -29.52236 0.00081
70 Torsion 6 8 11 19 -179.22623 -0.00000
71 Torsion 7 6 5 14 1.61612 -0.00003
72 Torsion 7 6 8 9 -0.35080 -0.00003
73 Torsion 7 6 8 11 177.06551 0.00005
74 Torsion 8 6 5 14 -179.61836 -0.00001
75 Torsion 8 6 7 15 179.58436 -0.00005
76 Torsion 8 9 10 16 -168.26588 -0.00023
77 Torsion 8 9 10 17 72.53376 -0.00022
78 Torsion 8 9 10 18 -50.19159 -0.00022
79 Torsion 9 8 11 19 -1.53076 0.00007
80 Torsion 10 9 8 11 153.00886 0.00074
81 Torsion 11 3 2 12 0.51994 -0.00002
82 Torsion 11 3 4 13 179.55466 0.00001
83 Torsion 13 4 5 14 0.55276 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.3D-05 step= 1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28365E-07
Largest S eigenvalue : 8.42570E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.28D-07 1.60D-06 3.56D-06 6.02D-06 8.43D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1538.8
Time prior to 1st pass: 1538.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913737143 -1.12D+03 1.64D-05 6.36D-06 1543.7
d= 0,ls=0.0,diis 2 -535.4913748225 -1.11D-06 1.00D-06 5.42D-08 1548.7
d= 0,ls=0.0,diis 3 -535.4913748334 -1.09D-08 2.77D-07 1.52D-08 1553.7
Total DFT energy = -535.491374833351
One electron energy = -1881.087197358418
Coulomb energy = 836.457595019681
Exchange-Corr. energy = -72.238217832968
Nuclear repulsion energy = 581.376445338354
Numeric. integr. density = 79.999989411735
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019332D+01
MO Center= -2.6D-01, 1.4D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.427405 3 C s 88 -0.367729 4 C s
60 0.342275 3 C s 89 -0.294535 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097636D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466876 7 O s 184 0.319832 7 O s
238 0.182815 9 O s 176 -0.158440 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071009D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469660 9 O s 242 0.325469 9 O s
180 -0.201127 7 O s 184 -0.163466 7 O s
213 0.158628 8 C s 234 -0.158602 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046804D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483215 1 O s 10 0.315308 1 O s
35 0.215125 2 C s 2 -0.164864 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780702D-01
MO Center= 8.3D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221774 3 C s 296 0.216814 11 C s
93 0.209569 4 C s 122 0.198383 5 C s
151 0.173750 6 C s 209 0.172744 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804745D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260358 8 C s 93 0.236926 4 C s
122 0.202037 5 C s 267 0.192828 10 C s
296 -0.176976 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783816D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270614 3 C s 151 -0.249728 6 C s
122 -0.210876 5 C s 296 0.176247 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111903D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332436 10 C s 93 -0.170273 4 C s
151 0.156826 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671790D-01
MO Center= 6.8D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218332 11 C s 35 0.201523 2 C s
151 0.174353 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445704D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229591 4 C s 35 -0.188895 2 C s
122 -0.188106 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805214D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223814 2 C s 209 0.171507 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745766D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194750 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342916D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121692 9 O py 38 0.120346 2 C pz
321 0.111063 12 H s 96 -0.109548 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088113D-01
MO Center= -1.5D-02, -5.1D-01, 6.4D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163160 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911810D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191726 3 C s 130 -0.154728 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815591D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181322 9 O px 268 0.180846 10 C px
243 0.156768 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594524D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139171 6 C s 299 0.137707 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501489D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127607 7 O py 298 0.119591 11 C py
8 0.118737 1 O py 391 -0.115693 19 H s
10 0.115112 1 O s
Vector 29 Occ=2.000000D+00 E=-4.449364D-01
MO Center= 4.1D-02, -7.3D-01, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.141506 10 C py
Vector 30 Occ=2.000000D+00 E=-4.342404D-01
MO Center= 4.8D-01, -3.7D-01, -8.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193157 7 O px 185 0.168898 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216390D-01
MO Center= -8.2D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191175 1 O py 72 -0.180499 3 C s
182 -0.164349 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065778D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219199 1 O px 36 0.188432 2 C px
11 0.182044 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957605D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194099 7 O py 186 0.159892 7 O py
96 -0.150997 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857169D-01
MO Center= 5.9D-03, 2.3D-01, 1.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183579 4 C py 66 -0.154693 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703785D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146866 7 O px 185 0.136448 7 O px
239 -0.132473 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437145D-01
MO Center= 1.2D-01, -6.4D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189539 9 O pz 245 0.175730 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.266915D-01
MO Center= 2.1D-01, -1.1D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252674 9 O px 243 0.238711 9 O px
235 0.174019 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660980D-01
MO Center= 7.4D-02, 4.8D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189030 5 C px 297 -0.178852 11 C px
127 0.167356 5 C px 301 -0.156401 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620087D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325236 1 O pz 13 0.302954 1 O pz
5 0.225195 1 O pz 43 0.204517 2 C s
7 -0.179990 1 O px 11 -0.167761 1 O px
322 -0.164672 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358085D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207431 9 O px 243 0.203692 9 O px
210 -0.162017 8 C px 214 -0.157488 8 C px
Vector 41 Occ=0.000000D+00 E=-6.738022D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274454 2 C px 156 0.208514 6 C px
11 -0.201677 1 O px 36 0.202463 2 C px
102 -0.188767 4 C px 7 -0.186278 1 O px
73 0.184418 3 C px 42 0.166903 2 C pz
152 0.156460 6 C px 158 0.153334 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.004714D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.525736 8 C py 305 -0.476789 11 C px
275 0.463474 10 C s 131 -0.432192 5 C px
220 0.426800 8 C pz 218 0.340925 8 C px
102 0.338651 4 C px 307 -0.315912 11 C pz
133 -0.298592 5 C pz 127 -0.280516 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471880D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718101 14 H s 275 -1.561057 10 C s
43 -1.104685 2 C s 353 1.088919 15 H s
133 1.075150 5 C pz 75 0.913475 3 C pz
131 -0.779257 5 C px 219 -0.700059 8 C py
383 0.576352 18 H s 132 -0.567191 5 C py
Vector 44 Occ=0.000000D+00 E=-3.138837D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.226373 10 C s 43 1.855916 2 C s
393 -1.615102 19 H s 383 -1.485876 18 H s
363 -1.388059 16 H s 130 -1.375889 5 C s
343 1.130757 14 H s 75 -1.077439 3 C pz
306 -1.053938 11 C py 307 1.046851 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.510529D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.495847 3 C s 343 -2.389922 14 H s
43 2.348744 2 C s 133 -2.056691 5 C pz
393 -2.002110 19 H s 323 -1.959734 12 H s
75 -1.686140 3 C pz 130 -1.410749 5 C s
306 -1.383104 11 C py 131 1.350878 5 C px
Vector 46 Occ=0.000000D+00 E= 1.496516D-02
MO Center= -2.2D-04, 3.2D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.267815 5 C s 275 2.242701 10 C s
333 -2.214747 13 H s 393 2.083466 19 H s
43 -1.896661 2 C s 343 -1.675877 14 H s
72 -1.634919 3 C s 306 1.553757 11 C py
103 1.477047 4 C py 383 -1.239513 18 H s
Vector 47 Occ=0.000000D+00 E= 2.311483D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.469515 3 C s 130 -2.379284 5 C s
383 -2.388316 18 H s 363 2.149726 16 H s
275 -1.710296 10 C s 373 1.559104 17 H s
219 -1.209185 8 C py 75 -1.139589 3 C pz
102 0.944249 4 C px 104 -0.889926 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.729844D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.526994 3 C s 130 -5.279421 5 C s
323 2.873602 12 H s 43 -2.480661 2 C s
104 -2.449270 4 C pz 101 -2.189836 4 C s
162 1.830960 6 C pz 393 -1.790729 19 H s
74 1.418757 3 C py 159 1.406959 6 C s
Vector 49 Occ=0.000000D+00 E= 2.920641D-02
MO Center= 1.7D-01, -9.2D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.116134 5 C s 363 2.995187 16 H s
43 2.956467 2 C s 333 -2.717129 13 H s
103 2.697292 4 C py 275 2.611555 10 C s
159 -2.308433 6 C s 277 1.934817 10 C py
393 1.823883 19 H s 373 -1.796702 17 H s
Vector 50 Occ=0.000000D+00 E= 3.755359D-02
MO Center= -5.1D-02, -6.7D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.138548 2 C s 383 2.364697 18 H s
159 -2.340405 6 C s 75 -2.011589 3 C pz
373 -2.003738 17 H s 333 -1.723352 13 H s
72 -1.501573 3 C s 101 1.442019 4 C s
132 -1.222578 5 C py 103 1.203718 4 C py
Vector 51 Occ=0.000000D+00 E= 4.836867D-02
MO Center= -8.5D-02, -2.0D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.119849 3 C s 343 -3.622084 14 H s
393 -3.431632 19 H s 130 -3.246083 5 C s
363 3.189499 16 H s 333 2.753888 13 H s
373 -2.754152 17 H s 133 -2.447372 5 C pz
307 2.102438 11 C pz 103 -2.052150 4 C py
Vector 52 Occ=0.000000D+00 E= 5.670074D-02
MO Center= 1.0D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.101139 14 H s 333 -4.249494 13 H s
132 -3.736452 5 C py 219 -3.011345 8 C py
101 2.749808 4 C s 393 -2.755949 19 H s
103 2.732140 4 C py 323 2.679284 12 H s
74 -2.214147 3 C py 353 -2.180001 15 H s
Vector 53 Occ=0.000000D+00 E= 6.015732D-02
MO Center= -1.8D-02, 3.7D-01, 9.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.851765 3 C s 130 -4.548915 5 C s
343 3.155921 14 H s 393 -2.958847 19 H s
104 -2.386225 4 C pz 333 -2.373952 13 H s
323 2.216571 12 H s 73 2.190618 3 C px
373 2.028448 17 H s 103 1.998601 4 C py
Vector 54 Occ=0.000000D+00 E= 6.681904D-02
MO Center= 5.3D-01, -8.2D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.399795 3 C s 43 -8.157892 2 C s
130 -6.240777 5 C s 101 -5.824348 4 C s
159 5.731320 6 C s 74 3.634446 3 C py
161 2.389804 6 C py 275 2.223115 10 C s
73 -1.937055 3 C px 46 1.839768 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.112386D-02
MO Center= -8.1D-01, 5.3D-02, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.532385 3 C s 130 -8.434464 5 C s
101 -3.497299 4 C s 43 -3.216371 2 C s
104 -2.848830 4 C pz 75 -2.728651 3 C pz
159 2.374672 6 C s 307 2.347921 11 C pz
393 -2.314112 19 H s 102 2.214382 4 C px
Vector 56 Occ=0.000000D+00 E= 8.432327D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.306341 2 C s 75 -11.052519 3 C pz
159 -9.592893 6 C s 133 -8.573963 5 C pz
73 6.983016 3 C px 101 6.236237 4 C s
343 -5.649406 14 H s 131 5.533678 5 C px
130 -5.003077 5 C s 161 -4.426187 6 C py
Vector 57 Occ=0.000000D+00 E= 8.664162D-02
MO Center= -7.1D-02, 9.9D-01, 5.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.790488 2 C s 159 -8.880777 6 C s
101 6.481897 4 C s 75 -5.524184 3 C pz
72 -4.747510 3 C s 74 -3.974448 3 C py
333 -3.940532 13 H s 132 -3.866647 5 C py
133 -3.450504 5 C pz 103 3.017907 4 C py
Vector 58 Occ=0.000000D+00 E= 9.588546D-02
MO Center= -2.7D-01, -9.1D-01, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.707590 2 C s 219 6.484314 8 C py
306 -4.222631 11 C py 275 3.889751 10 C s
75 -3.712256 3 C pz 373 3.586397 17 H s
133 -3.416834 5 C pz 383 -3.250415 18 H s
393 -3.189962 19 H s 130 -2.963024 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011030D-01
MO Center= 3.7D-01, -3.8D-01, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.724905 2 C s 219 5.320136 8 C py
159 -3.365988 6 C s 306 -3.120692 11 C py
275 3.065091 10 C s 131 2.916834 5 C px
343 -2.872514 14 H s 160 -2.817894 6 C px
133 -2.601994 5 C pz 75 -2.387924 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055653D-01
MO Center= -1.3D-01, -6.3D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.133898 2 C s 75 -9.538069 3 C pz
159 -9.155603 6 C s 133 -7.462252 5 C pz
275 -7.492742 10 C s 393 -6.541967 19 H s
130 -6.325561 5 C s 73 5.773505 3 C px
162 5.179194 6 C pz 101 5.091561 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122848D-01
MO Center= 5.9D-01, 1.0D+00, -7.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.050870 2 C s 72 -13.493181 3 C s
159 -12.527202 6 C s 132 -6.236021 5 C py
343 5.773286 14 H s 101 5.484243 4 C s
75 -4.674042 3 C pz 46 -4.642113 2 C pz
74 -4.238271 3 C py 161 -4.049195 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142420D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.948678 3 C s 275 8.901583 10 C s
307 6.234141 11 C pz 393 -6.164343 19 H s
130 -5.304339 5 C s 306 -4.748061 11 C py
305 -4.388064 11 C px 323 -3.801435 12 H s
75 -3.276982 3 C pz 74 3.051047 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188515D-01
MO Center= 4.0D-01, 6.0D-01, -9.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.957835 3 C s 130 -10.176997 5 C s
159 7.516733 6 C s 275 6.996411 10 C s
43 -6.359223 2 C s 101 -5.801325 4 C s
74 5.588871 3 C py 104 -3.790022 4 C pz
103 3.510976 4 C py 343 -3.357498 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259807D-01
MO Center= -9.8D-03, -1.7D+00, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.433270 3 C s 43 -15.009227 2 C s
130 -14.569572 5 C s 159 12.251392 6 C s
275 -12.136501 10 C s 219 -8.685532 8 C py
101 -7.432889 4 C s 162 5.905462 6 C pz
74 5.624335 3 C py 307 4.870407 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280512D-01
MO Center= -2.8D-01, -8.9D-01, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.642458 2 C s 159 -9.217216 6 C s
72 -6.106032 3 C s 275 -5.573642 10 C s
101 5.022339 4 C s 75 -4.736443 3 C pz
219 4.290574 8 C py 73 4.202552 3 C px
306 -4.202949 11 C py 161 -3.701789 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314805D-01
MO Center= -2.2D-01, 3.3D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.041226 3 C s 130 -6.595957 5 C s
43 4.452577 2 C s 323 -3.954682 12 H s
104 -3.829482 4 C pz 363 3.394804 16 H s
74 3.304983 3 C py 219 3.196597 8 C py
277 2.785030 10 C py 131 2.702276 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395947D-01
MO Center= -5.1D-02, -9.3D-01, 3.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.410690 16 H s 277 4.055220 10 C py
373 -3.437329 17 H s 275 2.836899 10 C s
305 -2.387520 11 C px 306 2.359354 11 C py
74 -2.260588 3 C py 162 2.147850 6 C pz
383 -2.076725 18 H s 43 -1.970921 2 C s
Vector 68 Occ=0.000000D+00 E= 1.405693D-01
MO Center= -5.4D-01, -4.8D-01, 6.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.512695 3 C s 43 -13.102407 2 C s
159 11.605810 6 C s 101 -7.334011 4 C s
74 6.560862 3 C py 130 -6.252537 5 C s
75 5.565229 3 C pz 46 5.218442 2 C pz
220 4.286940 8 C pz 161 4.237325 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455254D-01
MO Center= -5.2D-01, 3.0D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.241906 2 C s 159 -10.541505 6 C s
132 -8.345376 5 C py 73 7.825919 3 C px
104 -7.668706 4 C pz 75 -7.413714 3 C pz
130 -7.348927 5 C s 46 -6.892866 2 C pz
323 6.168839 12 H s 101 6.111881 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492343D-01
MO Center= -3.0D-01, 2.8D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.760943 3 C s 130 -6.357114 5 C s
104 -5.320832 4 C pz 103 -5.053411 4 C py
323 4.942200 12 H s 101 -4.860728 4 C s
275 -4.840727 10 C s 159 4.810901 6 C s
43 -4.187728 2 C s 102 3.970991 4 C px
Vector 71 Occ=0.000000D+00 E= 1.505757D-01
MO Center= 5.1D-01, 1.3D+00, -8.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.034470 2 C s 159 -9.278071 6 C s
103 8.768070 4 C py 132 -8.497478 5 C py
333 -8.532421 13 H s 75 -7.793311 3 C pz
101 7.360181 4 C s 130 -6.800894 5 C s
102 5.984048 4 C px 343 5.711954 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602179D-01
MO Center= 3.8D-02, 5.3D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.454369 14 H s 132 -7.159592 5 C py
162 -5.802980 6 C pz 133 5.766576 5 C pz
72 -5.220371 3 C s 220 4.676979 8 C pz
103 4.482050 4 C py 333 -3.758286 13 H s
353 -3.045526 15 H s 393 -3.058571 19 H s
Vector 73 Occ=0.000000D+00 E= 1.639012D-01
MO Center= 4.2D-01, -3.3D-01, 4.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.220860 2 C s 159 -12.578545 6 C s
72 -12.011400 3 C s 75 -10.887164 3 C pz
101 8.774332 4 C s 133 -5.126826 5 C pz
307 4.692189 11 C pz 393 -4.546630 19 H s
219 -4.019142 8 C py 130 3.975287 5 C s
Vector 74 Occ=0.000000D+00 E= 1.642409D-01
MO Center= -4.0D-01, -9.3D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.236842 3 C s 130 -24.978512 5 C s
101 -11.552200 4 C s 104 -11.261413 4 C pz
43 -10.596446 2 C s 74 10.021391 3 C py
159 9.828477 6 C s 393 -8.715483 19 H s
102 6.806994 4 C px 323 5.369578 12 H s
Vector 75 Occ=0.000000D+00 E= 1.707987D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.488280 3 C s 130 -5.449077 5 C s
103 5.191510 4 C py 43 -4.479865 2 C s
333 -4.320729 13 H s 306 3.794320 11 C py
343 3.453181 14 H s 307 3.426514 11 C pz
132 -3.205676 5 C py 45 2.928125 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810490D-01
MO Center= -4.3D-01, 5.5D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.365560 2 C s 130 -9.868145 5 C s
72 7.087686 3 C s 75 -6.848485 3 C pz
133 -6.305477 5 C pz 102 6.092937 4 C px
333 5.771286 13 H s 104 -5.259665 4 C pz
159 -5.261274 6 C s 103 -4.863562 4 C py
Vector 77 Occ=0.000000D+00 E= 1.822951D-01
MO Center= 5.1D-01, -1.0D+00, -9.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.451201 5 C s 43 -18.246369 2 C s
104 14.793611 4 C pz 72 -13.732018 3 C s
75 12.025217 3 C pz 159 9.825001 6 C s
132 8.355702 5 C py 73 -7.702619 3 C px
102 -7.525048 4 C px 131 -6.424995 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928160D-01
MO Center= 1.7D-01, 1.7D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.921402 2 C s 72 -17.457140 3 C s
159 -15.190413 6 C s 101 9.138874 4 C s
46 -6.103584 2 C pz 73 5.421335 3 C px
131 5.020291 5 C px 74 -4.663528 3 C py
104 -4.527076 4 C pz 130 4.442958 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977797D-01
MO Center= -8.0D-02, -3.3D-02, 8.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.389445 2 C s 75 -10.629728 3 C pz
130 -10.664249 5 C s 159 -10.411704 6 C s
73 10.180184 3 C px 161 -7.818788 6 C py
131 7.479103 5 C px 133 -6.469431 5 C pz
306 -6.488072 11 C py 104 -5.892932 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.022980D-01
MO Center= 2.5D-01, 1.1D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.115203 3 C s 130 -36.891959 5 C s
104 -16.695709 4 C pz 101 -13.936051 4 C s
74 10.940227 3 C py 159 10.048767 6 C s
102 9.702092 4 C px 43 -8.494345 2 C s
161 6.811696 6 C py 132 -5.573149 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072329D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.876940 3 C s 130 -31.785341 5 C s
133 -14.407489 5 C pz 219 13.629528 8 C py
74 12.766324 3 C py 75 -12.639242 3 C pz
162 10.540884 6 C pz 104 -10.481474 4 C pz
101 -10.073762 4 C s 275 9.359378 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242223D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.112033 2 C s 159 -16.261676 6 C s
72 -11.750665 3 C s 132 -9.991323 5 C py
219 -8.585063 8 C py 104 -8.409623 4 C pz
46 -7.540960 2 C pz 162 6.163593 6 C pz
101 5.971916 4 C s 102 5.749039 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350928D-01
MO Center= 4.2D-01, -4.2D-01, 7.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.632493 3 C s 219 -12.476531 8 C py
275 -11.542692 10 C s 130 -9.263202 5 C s
73 6.887222 3 C px 220 -5.717919 8 C pz
104 -5.126593 4 C pz 75 -4.832566 3 C pz
213 4.447787 8 C s 217 4.291448 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411839D-01
MO Center= 4.3D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.999794 5 C s 72 47.282831 3 C s
104 -26.245538 4 C pz 75 -24.084285 3 C pz
43 19.042260 2 C s 102 18.425296 4 C px
133 -15.734722 5 C pz 132 -14.114182 5 C py
73 12.674993 3 C px 103 11.432471 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460557D-01
MO Center= 6.0D-02, -9.9D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.583988 3 C s 130 -14.673214 5 C s
101 -14.439424 4 C s 159 13.231885 6 C s
43 -12.235267 2 C s 275 11.267348 10 C s
74 9.898601 3 C py 219 8.545961 8 C py
75 7.376411 3 C pz 104 -7.382718 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.518925D-01
MO Center= 4.7D-01, -6.6D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.662048 5 C s 72 22.453392 3 C s
104 -12.514062 4 C pz 75 -11.801516 3 C pz
132 -11.038938 5 C py 73 10.853201 3 C px
219 -10.174959 8 C py 43 9.893395 2 C s
133 -6.895020 5 C pz 306 6.870663 11 C py
Vector 87 Occ=0.000000D+00 E= 2.576701D-01
MO Center= 2.3D-01, 2.5D-01, 5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.310689 3 C s 130 -18.551877 5 C s
104 -11.844047 4 C pz 219 10.756710 8 C py
306 -8.559647 11 C py 101 -7.405674 4 C s
74 7.309460 3 C py 393 -5.866655 19 H s
102 4.858594 4 C px 73 4.755652 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617921D-01
MO Center= 1.5D-01, 6.9D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.989540 2 C s 72 -44.368881 3 C s
159 -40.167434 6 C s 101 25.522317 4 C s
75 -19.983355 3 C pz 74 -16.209540 3 C py
161 -14.813177 6 C py 73 12.198179 3 C px
130 11.116657 5 C s 162 -10.828783 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670918D-01
MO Center= -3.5D-01, 1.5D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.163930 2 C s 159 -39.660694 6 C s
72 -26.469175 3 C s 75 -25.719708 3 C pz
101 22.787718 4 C s 132 -18.528782 5 C py
73 15.121729 3 C px 275 10.528791 10 C s
104 -9.967025 4 C pz 74 -9.567731 3 C py
Vector 90 Occ=0.000000D+00 E= 2.726111D-01
MO Center= -2.9D-01, 5.6D-01, 7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.754682 3 C s 130 -15.739697 5 C s
43 -8.523289 2 C s 133 -7.625048 5 C pz
275 7.404442 10 C s 307 7.164712 11 C pz
101 -6.892876 4 C s 162 6.828899 6 C pz
159 6.069311 6 C s 75 -5.646001 3 C pz
Vector 91 Occ=0.000000D+00 E= 2.770839D-01
MO Center= 7.5D-01, 6.6D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.465918 2 C s 159 -29.512787 6 C s
75 -22.852657 3 C pz 133 -16.199348 5 C pz
73 13.961383 3 C px 101 13.563427 4 C s
130 -13.231214 5 C s 104 -11.517863 4 C pz
131 10.103946 5 C px 72 -8.887272 3 C s
Vector 92 Occ=0.000000D+00 E= 2.873483D-01
MO Center= -2.1D-02, -2.5D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.409764 3 C s 130 -24.487427 5 C s
275 -17.647854 10 C s 104 -13.753350 4 C pz
219 -10.118783 8 C py 102 8.674108 4 C px
132 -7.858878 5 C py 75 -6.952841 3 C pz
133 -6.399612 5 C pz 307 6.150432 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901749D-01
MO Center= -1.7D-01, 3.2D-01, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.795455 2 C s 130 -19.564929 5 C s
75 -15.043583 3 C pz 72 13.920227 3 C s
275 -13.515494 10 C s 132 -12.297419 5 C py
104 -11.929870 4 C pz 159 -10.359775 6 C s
73 9.233597 3 C px 102 7.540762 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935785D-01
MO Center= 4.5D-03, 7.4D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.588308 3 C pz 72 10.357149 3 C s
307 10.395461 11 C pz 219 -10.233361 8 C py
220 -10.260255 8 C pz 130 -8.917653 5 C s
133 -7.664806 5 C pz 73 6.115829 3 C px
162 5.933713 6 C pz 104 -5.793151 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045019D-01
MO Center= -4.4D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.340480 5 C s 43 -28.372468 2 C s
72 -26.545776 3 C s 104 25.632730 4 C pz
75 22.690047 3 C pz 132 21.390284 5 C py
159 16.689207 6 C s 102 -16.324986 4 C px
73 -13.569964 3 C px 46 9.584161 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136211D-01
MO Center= -3.1D-01, -1.3D+00, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.473972 3 C s 130 -12.188585 5 C s
43 -11.957232 2 C s 159 10.045955 6 C s
101 -8.492704 4 C s 74 7.325637 3 C py
275 5.608191 10 C s 161 4.936067 6 C py
160 -3.797750 6 C px 213 -3.686210 8 C s
Vector 97 Occ=0.000000D+00 E= 3.232174D-01
MO Center= -5.3D-02, -4.3D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.856940 3 C s 130 -32.113209 5 C s
43 -22.086297 2 C s 159 20.272215 6 C s
101 -17.520154 4 C s 104 -14.598139 4 C pz
74 13.274376 3 C py 161 9.945516 6 C py
102 9.311741 4 C px 219 -6.600899 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290696D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.938262 3 C s 130 -32.462629 5 C s
43 17.489301 2 C s 104 -15.857774 4 C pz
75 -13.437763 3 C pz 133 -13.476683 5 C pz
74 12.666996 3 C py 102 9.958570 4 C px
73 8.293066 3 C px 131 7.993403 5 C px
Vector 99 Occ=0.000000D+00 E= 3.389042D-01
MO Center= 4.0D-01, 3.5D-03, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.912320 5 C s 72 8.153404 3 C s
246 6.046766 9 O s 161 5.712436 6 C py
132 -5.680034 5 C py 104 -5.526797 4 C pz
101 -5.321309 4 C s 343 5.344883 14 H s
126 -5.126843 5 C s 219 -5.078252 8 C py
Vector 100 Occ=0.000000D+00 E= 3.487024D-01
MO Center= 4.3D-01, -3.9D-01, -8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.197317 2 C s 159 -16.862531 6 C s
72 -16.422713 3 C s 74 -13.474071 3 C py
219 -11.737793 8 C py 132 -10.573624 5 C py
101 10.460621 4 C s 306 9.732806 11 C py
75 -6.289620 3 C pz 103 5.759547 4 C py
Vector 101 Occ=0.000000D+00 E= 3.576590D-01
MO Center= 5.9D-01, -2.2D-01, -3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.028246 3 C s 43 21.583115 2 C s
159 -18.623365 6 C s 75 -11.650942 3 C pz
103 -11.375361 4 C py 101 11.260312 4 C s
161 -10.267147 6 C py 130 8.578068 5 C s
246 -8.398626 9 O s 73 7.433268 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596817D-01
MO Center= -4.4D-01, 6.0D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.503665 3 C s 130 -22.548565 5 C s
159 21.288282 6 C s 43 -18.630020 2 C s
74 18.174833 3 C py 101 -15.770112 4 C s
306 -10.621004 11 C py 104 -8.207408 4 C pz
275 7.667988 10 C s 393 -6.746308 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634352D-01
MO Center= 1.1D-01, 2.4D-02, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.602404 2 C s 130 -12.023190 5 C s
104 -9.339104 4 C pz 132 -7.905126 5 C py
159 -7.612884 6 C s 75 -7.374930 3 C pz
102 6.114670 4 C px 72 5.588182 3 C s
103 5.348399 4 C py 188 -4.631765 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662722D-01
MO Center= -3.2D-02, 1.4D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.188503 2 C s 159 -20.580795 6 C s
75 -12.653552 3 C pz 162 -9.997996 6 C pz
104 -9.717841 4 C pz 72 -9.026604 3 C s
130 -8.469567 5 C s 101 8.287259 4 C s
73 7.925174 3 C px 161 -7.845318 6 C py
Vector 105 Occ=0.000000D+00 E= 3.811608D-01
MO Center= 8.6D-02, 1.4D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.867012 5 C s 72 21.717652 3 C s
43 10.257973 2 C s 104 -8.881483 4 C pz
132 -8.089480 5 C py 74 7.971278 3 C py
75 -7.381826 3 C pz 188 7.168291 7 O s
14 -5.983290 1 O s 102 5.943064 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864052D-01
MO Center= -2.8D-01, 2.3D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.416487 3 C s 130 -10.965984 5 C s
104 -5.802550 4 C pz 68 4.914666 3 C s
103 4.258822 4 C py 75 -3.842521 3 C pz
102 3.665534 4 C px 300 -3.459317 11 C s
275 -3.111674 10 C s 132 -2.964198 5 C py
Vector 107 Occ=0.000000D+00 E= 3.927591D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.475054 3 C s 159 23.066993 6 C s
43 -22.813212 2 C s 101 -16.061913 4 C s
130 -14.229544 5 C s 74 13.442044 3 C py
219 9.477490 8 C py 275 9.394864 10 C s
75 8.482255 3 C pz 306 -6.974878 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292165D-01
MO Center= -2.3D-01, -5.4D-01, 2.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.910198 5 C s 72 -12.160123 3 C s
75 11.873861 3 C pz 43 -10.544447 2 C s
104 8.184722 4 C pz 159 8.062229 6 C s
73 -7.245246 3 C px 133 6.608190 5 C pz
300 6.315111 11 C s 102 -5.355144 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382514D-01
MO Center= -2.5D-02, -8.1D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.641859 2 C s 159 -7.687531 6 C s
72 -6.485342 3 C s 306 -4.750162 11 C py
75 -4.642608 3 C pz 39 -4.594113 2 C s
300 4.409979 11 C s 219 3.855894 8 C py
188 3.641506 7 O s 101 3.361436 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478845D-01
MO Center= 3.1D-01, -2.1D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.932157 2 C s 159 -28.045264 6 C s
75 -20.872257 3 C pz 101 15.094002 4 C s
72 -13.554319 3 C s 73 12.328403 3 C px
74 -10.184112 3 C py 188 8.865639 7 O s
132 -8.632189 5 C py 133 -8.308063 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606936D-01
MO Center= 3.9D-02, 1.2D+00, 3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.135637 5 C s 72 -12.331064 3 C s
75 7.343909 3 C pz 104 5.780082 4 C pz
132 4.584356 5 C py 213 4.519751 8 C s
14 -4.453438 1 O s 73 -4.406941 3 C px
219 -4.371556 8 C py 275 -4.274846 10 C s
Vector 112 Occ=0.000000D+00 E= 4.664584D-01
MO Center= 8.0D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.390660 2 C s 300 6.769715 11 C s
159 -6.031518 6 C s 155 -5.375469 6 C s
188 5.394631 7 O s 97 -4.554142 4 C s
162 4.537655 6 C pz 213 -4.127647 8 C s
130 -3.755138 5 C s 75 -3.329315 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803835D-01
MO Center= -5.0D-01, 9.4D-01, 7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.554278 3 C s 43 -15.931543 2 C s
159 13.076951 6 C s 130 -10.182683 5 C s
39 -7.456758 2 C s 101 -7.133643 4 C s
14 5.367551 1 O s 126 5.176861 5 C s
188 -4.984181 7 O s 74 4.897526 3 C py
Vector 114 Occ=0.000000D+00 E= 4.842522D-01
MO Center= 1.2D-01, 6.3D-01, -1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.252256 2 C s 219 -4.488744 8 C py
300 4.296294 11 C s 126 4.158699 5 C s
97 -4.000422 4 C s 75 -3.905199 3 C pz
159 -3.389248 6 C s 271 -3.287848 10 C s
275 -3.159953 10 C s 101 3.000812 4 C s
Vector 115 Occ=0.000000D+00 E= 5.045224D-01
MO Center= -2.2D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.637657 4 C s 75 12.451974 3 C pz
130 12.046643 5 C s 43 -9.737038 2 C s
126 -8.275133 5 C s 159 8.187957 6 C s
73 -7.870731 3 C px 132 7.313005 5 C py
300 6.931816 11 C s 72 -5.967282 3 C s
center of mass
--------------
x = 0.06131383 y = 0.06922396 z = 0.08825801
moments of inertia (a.u.)
------------------
2951.677198496699 382.395937801249 676.775924556186
382.395937801249 1630.409917885408 -893.636494711419
676.775924556186 -893.636494711419 2142.478515705444
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.631086 -2.637928 -2.637928 5.906943
1 0 1 0 -0.869235 -0.679546 -0.679546 0.489857
1 0 0 1 -1.522680 -1.911964 -1.911964 2.301248
2 2 0 0 -47.736051 -135.929880 -135.929880 224.123709
2 1 1 0 5.460564 98.467300 98.467300 -191.474036
2 1 0 1 -1.859634 181.188232 181.188232 -364.236097
2 0 2 0 -51.888644 -500.348947 -500.348947 948.809251
2 0 1 1 -6.297636 -239.498098 -239.498098 472.698559
2 0 0 2 -46.129670 -355.681220 -355.681220 665.232769
Line search:
step= 1.00 grad=-1.5D-06 hess= 9.5D-09 energy= -535.491375 mode=accept
new step= 1.00 predicted energy= -535.491375
--------
Step 27
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33573697 2.73785342 2.51051517
2 C 6.0000 -1.22240657 1.55753829 2.26141403
3 C 6.0000 -0.52192926 1.00497167 1.08932144
4 C 6.0000 0.08621014 1.84167975 0.14965539
5 C 6.0000 0.74010410 1.28036888 -0.92801934
6 C 6.0000 0.80738613 -0.10604620 -1.09957229
7 O 8.0000 1.50265785 -0.65104160 -2.14379149
8 C 6.0000 0.17609849 -0.95747738 -0.17579930
9 O 8.0000 0.16997366 -2.32041271 -0.20389967
10 C 6.0000 0.25586834 -3.04246060 -1.43771571
11 C 6.0000 -0.47072050 -0.37557689 0.91046758
12 H 1.0000 -1.66191387 0.79737645 2.93740727
13 H 1.0000 0.04095730 2.91245887 0.28335607
14 H 1.0000 1.23042011 1.91399147 -1.65843241
15 H 1.0000 1.86631851 0.05610367 -2.68550098
16 H 1.0000 0.01474270 -4.06967701 -1.17856172
17 H 1.0000 1.25218114 -2.99229755 -1.86676273
18 H 1.0000 -0.47259313 -2.66958525 -2.15878249
19 H 1.0000 -0.94311469 -1.03832766 1.62394204
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3764453384
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.9069427095 0.4898567177 2.3012479324
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28365E-07
Largest S eigenvalue : 8.42570E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.28D-07 1.60D-06 3.56D-06 6.02D-06 8.43D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1554.0
Time prior to 1st pass: 1554.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913748337 -1.12D+03 4.10D-07 1.30D-08 1558.9
d= 0,ls=0.0,diis 2 -535.4913748298 3.84D-09 2.84D-07 4.93D-08 1563.9
Total DFT energy = -535.491374829822
One electron energy = -1881.087246235534
Coulomb energy = 836.457665214864
Exchange-Corr. energy = -72.238239147506
Nuclear repulsion energy = 581.376445338354
Numeric. integr. density = 79.999989411656
Total iterative time = 10.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019332D+01
MO Center= -2.7D-01, 1.3D+00, 7.0D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.430169 3 C s 88 -0.364468 4 C s
60 0.344488 3 C s 89 -0.291923 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097638D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466890 7 O s 184 0.319843 7 O s
238 0.182783 9 O s 176 -0.158445 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071007D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469671 9 O s 242 0.325475 9 O s
180 -0.201096 7 O s 184 -0.163444 7 O s
213 0.158623 8 C s 234 -0.158606 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046807D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483218 1 O s 10 0.315310 1 O s
35 0.215122 2 C s 2 -0.164865 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780678D-01
MO Center= 8.3D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221768 3 C s 296 0.216803 11 C s
93 0.209574 4 C s 122 0.198392 5 C s
151 0.173756 6 C s 209 0.172743 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804733D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260372 8 C s 93 0.236926 4 C s
122 0.202009 5 C s 267 0.192840 10 C s
296 -0.176951 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783794D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270610 3 C s 151 -0.249721 6 C s
122 -0.210898 5 C s 296 0.176271 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111908D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332437 10 C s 93 -0.170271 4 C s
151 0.156826 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671773D-01
MO Center= 6.8D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218333 11 C s 35 0.201519 2 C s
151 0.174349 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445699D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229595 4 C s 35 -0.188900 2 C s
122 -0.188100 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805203D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223816 2 C s 209 0.171507 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745765D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194748 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342913D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121697 9 O py 38 0.120344 2 C pz
321 0.111061 12 H s 96 -0.109549 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088096D-01
MO Center= -1.5D-02, -5.1D-01, 6.4D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163151 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911807D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191723 3 C s 130 -0.154725 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815591D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181317 9 O px 268 0.180850 10 C px
243 0.156764 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594518D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139164 6 C s 299 0.137686 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501487D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127569 7 O py 298 0.119596 11 C py
8 0.118736 1 O py 391 -0.115715 19 H s
10 0.115109 1 O s
Vector 29 Occ=2.000000D+00 E=-4.449370D-01
MO Center= 4.1D-02, -7.3D-01, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.141492 10 C py
Vector 30 Occ=2.000000D+00 E=-4.342417D-01
MO Center= 4.8D-01, -3.7D-01, -8.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193165 7 O px 185 0.168905 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216396D-01
MO Center= -8.2D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191159 1 O py 72 -0.180492 3 C s
182 -0.164359 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065784D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219209 1 O px 36 0.188435 2 C px
11 0.182052 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957606D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194100 7 O py 186 0.159893 7 O py
96 -0.150992 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857155D-01
MO Center= 5.8D-03, 2.3D-01, 1.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183575 4 C py 66 -0.154700 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703781D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146866 7 O px 185 0.136449 7 O px
239 -0.132472 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437140D-01
MO Center= 1.2D-01, -6.4D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189540 9 O pz 245 0.175730 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.266907D-01
MO Center= 2.1D-01, -1.1D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252675 9 O px 243 0.238713 9 O px
235 0.174020 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660960D-01
MO Center= 7.4D-02, 4.8D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189026 5 C px 297 -0.178847 11 C px
127 0.167353 5 C px 301 -0.156397 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620108D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325236 1 O pz 13 0.302953 1 O pz
5 0.225195 1 O pz 43 0.204516 2 C s
7 -0.179972 1 O px 11 -0.167744 1 O px
322 -0.164667 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358074D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207435 9 O px 243 0.203696 9 O px
210 -0.162017 8 C px 214 -0.157488 8 C px
Vector 41 Occ=0.000000D+00 E=-6.737948D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274459 2 C px 156 0.208512 6 C px
11 -0.201677 1 O px 36 0.202467 2 C px
102 -0.188771 4 C px 7 -0.186278 1 O px
73 0.184414 3 C px 42 0.166905 2 C pz
152 0.156459 6 C px 158 0.153333 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.004571D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.525750 8 C py 305 -0.476788 11 C px
275 0.463498 10 C s 131 -0.432199 5 C px
220 0.426798 8 C pz 218 0.340918 8 C px
102 0.338662 4 C px 307 -0.315913 11 C pz
133 -0.298614 5 C pz 127 -0.280519 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471951D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718091 14 H s 275 -1.560996 10 C s
43 -1.104637 2 C s 353 1.088920 15 H s
133 1.075119 5 C pz 75 0.913436 3 C pz
131 -0.779243 5 C px 219 -0.700037 8 C py
383 0.576325 18 H s 132 -0.567200 5 C py
Vector 44 Occ=0.000000D+00 E=-3.138754D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.226480 10 C s 43 1.855823 2 C s
393 -1.614938 19 H s 383 -1.485901 18 H s
363 -1.388071 16 H s 130 -1.375801 5 C s
343 1.130858 14 H s 75 -1.077363 3 C pz
306 -1.053842 11 C py 307 1.046756 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.510848D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.495773 3 C s 343 -2.389968 14 H s
43 2.348799 2 C s 133 -2.056706 5 C pz
393 -2.002073 19 H s 323 -1.959711 12 H s
75 -1.686188 3 C pz 130 -1.410717 5 C s
306 -1.383089 11 C py 131 1.350910 5 C px
Vector 46 Occ=0.000000D+00 E= 1.496517D-02
MO Center= -3.2D-04, 3.2D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.268020 5 C s 275 2.242771 10 C s
333 -2.214680 13 H s 393 2.083624 19 H s
43 -1.896859 2 C s 343 -1.675749 14 H s
72 -1.635186 3 C s 306 1.553871 11 C py
103 1.476989 4 C py 383 -1.239463 18 H s
Vector 47 Occ=0.000000D+00 E= 2.311515D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.469661 3 C s 130 -2.379378 5 C s
383 -2.388468 18 H s 363 2.149721 16 H s
275 -1.710199 10 C s 373 1.559191 17 H s
219 -1.209179 8 C py 75 -1.139596 3 C pz
102 0.944259 4 C px 104 -0.889964 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.729882D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.526907 3 C s 130 -5.279158 5 C s
323 2.873686 12 H s 43 -2.480939 2 C s
104 -2.449173 4 C pz 101 -2.189901 4 C s
162 1.830898 6 C pz 393 -1.790789 19 H s
74 1.418730 3 C py 159 1.407159 6 C s
Vector 49 Occ=0.000000D+00 E= 2.920658D-02
MO Center= 1.7D-01, -9.2D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.116478 5 C s 363 2.995195 16 H s
43 2.956488 2 C s 333 -2.717265 13 H s
103 2.697405 4 C py 275 2.611403 10 C s
159 -2.308479 6 C s 277 1.934763 10 C py
393 1.823743 19 H s 373 -1.796778 17 H s
Vector 50 Occ=0.000000D+00 E= 3.755395D-02
MO Center= -5.1D-02, -6.7D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.138409 2 C s 383 2.364675 18 H s
159 -2.340308 6 C s 75 -2.011542 3 C pz
373 -2.003625 17 H s 333 -1.723288 13 H s
72 -1.501570 3 C s 101 1.441998 4 C s
132 -1.222554 5 C py 103 1.203647 4 C py
Vector 51 Occ=0.000000D+00 E= 4.836857D-02
MO Center= -8.5D-02, -2.0D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.119790 3 C s 343 -3.622364 14 H s
393 -3.431539 19 H s 130 -3.246004 5 C s
363 3.189439 16 H s 333 2.754137 13 H s
373 -2.754146 17 H s 133 -2.447499 5 C pz
307 2.102453 11 C pz 103 -2.052328 4 C py
Vector 52 Occ=0.000000D+00 E= 5.670103D-02
MO Center= 1.0D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.101099 14 H s 333 -4.249440 13 H s
132 -3.736499 5 C py 219 -3.011384 8 C py
101 2.749825 4 C s 393 -2.756239 19 H s
103 2.732068 4 C py 323 2.679410 12 H s
74 -2.214135 3 C py 353 -2.180031 15 H s
Vector 53 Occ=0.000000D+00 E= 6.015765D-02
MO Center= -1.8D-02, 3.7D-01, 9.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.852370 3 C s 130 -4.549287 5 C s
343 3.155622 14 H s 393 -2.958917 19 H s
104 -2.386365 4 C pz 333 -2.373712 13 H s
323 2.216544 12 H s 73 2.190648 3 C px
373 2.028408 17 H s 103 1.998456 4 C py
Vector 54 Occ=0.000000D+00 E= 6.681915D-02
MO Center= 5.3D-01, -8.2D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.399250 3 C s 43 -8.157712 2 C s
130 -6.240348 5 C s 101 -5.824166 4 C s
159 5.731189 6 C s 74 3.634327 3 C py
161 2.389818 6 C py 275 2.223122 10 C s
73 -1.937214 3 C px 46 1.839759 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.112407D-02
MO Center= -8.1D-01, 5.3D-02, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.533009 3 C s 130 -8.434917 5 C s
101 -3.497548 4 C s 43 -3.216624 2 C s
104 -2.848952 4 C pz 75 -2.728696 3 C pz
159 2.374875 6 C s 307 2.348035 11 C pz
393 -2.314195 19 H s 102 2.214502 4 C px
Vector 56 Occ=0.000000D+00 E= 8.432275D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.307102 2 C s 75 -11.052866 3 C pz
159 -9.593406 6 C s 133 -8.574223 5 C pz
73 6.983170 3 C px 101 6.236559 4 C s
343 -5.649386 14 H s 131 5.533793 5 C px
130 -5.003271 5 C s 161 -4.426206 6 C py
Vector 57 Occ=0.000000D+00 E= 8.664146D-02
MO Center= -7.1D-02, 9.9D-01, 5.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.789498 2 C s 159 -8.880279 6 C s
101 6.481614 4 C s 75 -5.523321 3 C pz
72 -4.748072 3 C s 74 -3.974455 3 C py
333 -3.940636 13 H s 132 -3.866456 5 C py
133 -3.449839 5 C pz 103 3.017898 4 C py
Vector 58 Occ=0.000000D+00 E= 9.588581D-02
MO Center= -2.7D-01, -9.1D-01, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.707267 2 C s 219 6.484173 8 C py
306 -4.222500 11 C py 275 3.889641 10 C s
75 -3.712039 3 C pz 373 3.586445 17 H s
133 -3.416655 5 C pz 383 -3.250449 18 H s
393 -3.189853 19 H s 130 -2.962827 5 C s
Vector 59 Occ=0.000000D+00 E= 1.011031D-01
MO Center= 3.7D-01, -3.8D-01, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.724847 2 C s 219 5.320380 8 C py
159 -3.365911 6 C s 306 -3.120761 11 C py
275 3.065219 10 C s 131 2.916826 5 C px
343 -2.872584 14 H s 160 -2.817894 6 C px
133 -2.601976 5 C pz 75 -2.387817 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055654D-01
MO Center= -1.3D-01, -6.3D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.133555 2 C s 75 -9.537852 3 C pz
159 -9.155477 6 C s 133 -7.462174 5 C pz
275 -7.493125 10 C s 393 -6.541662 19 H s
130 -6.325298 5 C s 73 5.773340 3 C px
162 5.179149 6 C pz 101 5.091500 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122846D-01
MO Center= 5.9D-01, 1.0D+00, -7.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.051611 2 C s 72 -13.493292 3 C s
159 -12.527561 6 C s 132 -6.236223 5 C py
343 5.773390 14 H s 101 5.484554 4 C s
75 -4.674509 3 C pz 46 -4.642083 2 C pz
74 -4.238231 3 C py 161 -4.049462 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142429D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.949609 3 C s 275 8.901991 10 C s
307 6.234090 11 C pz 393 -6.164140 19 H s
130 -5.304444 5 C s 306 -4.747946 11 C py
305 -4.388005 11 C px 323 -3.801560 12 H s
75 -3.276897 3 C pz 74 3.051385 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188516D-01
MO Center= 4.0D-01, 6.0D-01, -9.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.956342 3 C s 130 -10.176517 5 C s
159 7.515809 6 C s 275 6.996192 10 C s
43 -6.358239 2 C s 101 -5.800862 4 C s
74 5.588380 3 C py 104 -3.790008 4 C pz
103 3.510983 4 C py 343 -3.357127 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259810D-01
MO Center= -9.8D-03, -1.7D+00, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.433509 3 C s 43 -15.008510 2 C s
130 -14.569934 5 C s 159 12.251134 6 C s
275 -12.136436 10 C s 219 -8.685213 8 C py
101 -7.432766 4 C s 162 5.905377 6 C pz
74 5.624555 3 C py 307 4.870571 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280515D-01
MO Center= -2.8D-01, -8.9D-01, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.643562 2 C s 159 -9.218046 6 C s
72 -6.107746 3 C s 275 -5.572621 10 C s
101 5.022853 4 C s 75 -4.736556 3 C pz
219 4.291155 8 C py 73 4.202656 3 C px
306 -4.203129 11 C py 161 -3.702202 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314808D-01
MO Center= -2.2D-01, 3.3D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.041422 3 C s 130 -6.596200 5 C s
43 4.452896 2 C s 323 -3.954815 12 H s
104 -3.829573 4 C pz 363 3.394965 16 H s
74 3.305000 3 C py 219 3.196539 8 C py
277 2.785075 10 C py 131 2.702364 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395950D-01
MO Center= -5.1D-02, -9.3D-01, 3.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.410918 16 H s 277 4.055310 10 C py
373 -3.437279 17 H s 275 2.836715 10 C s
305 -2.387523 11 C px 306 2.359238 11 C py
74 -2.260828 3 C py 162 2.148129 6 C pz
383 -2.076970 18 H s 43 -1.969855 2 C s
Vector 68 Occ=0.000000D+00 E= 1.405694D-01
MO Center= -5.4D-01, -4.8D-01, 6.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.513381 3 C s 43 -13.103024 2 C s
159 11.606249 6 C s 101 -7.334364 4 C s
74 6.560865 3 C py 130 -6.252846 5 C s
75 5.565423 3 C pz 46 5.218678 2 C pz
220 4.286967 8 C pz 161 4.237430 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455260D-01
MO Center= -5.2D-01, 3.0D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.242884 2 C s 159 -10.542121 6 C s
132 -8.345884 5 C py 73 7.826065 3 C px
104 -7.668323 4 C pz 75 -7.413954 3 C pz
130 -7.348536 5 C s 46 -6.892541 2 C pz
323 6.167973 12 H s 101 6.112642 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492344D-01
MO Center= -3.0D-01, 2.8D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.759989 3 C s 130 -6.356867 5 C s
104 -5.321109 4 C pz 103 -5.053556 4 C py
323 4.942586 12 H s 101 -4.860184 4 C s
275 -4.840663 10 C s 159 4.809996 6 C s
43 -4.186569 2 C s 102 3.970804 4 C px
Vector 71 Occ=0.000000D+00 E= 1.505757D-01
MO Center= 5.1D-01, 1.3D+00, -8.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.033673 2 C s 159 -9.277527 6 C s
103 8.767742 4 C py 132 -8.497135 5 C py
333 -8.532114 13 H s 75 -7.793019 3 C pz
101 7.359856 4 C s 130 -6.800664 5 C s
102 5.984117 4 C px 343 5.711960 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602179D-01
MO Center= 3.8D-02, 5.3D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.454387 14 H s 132 -7.159033 5 C py
162 -5.803465 6 C pz 133 5.767171 5 C pz
72 -5.220456 3 C s 220 4.677195 8 C pz
103 4.481909 4 C py 333 -3.758171 13 H s
353 -3.045611 15 H s 393 -3.058054 19 H s
Vector 73 Occ=0.000000D+00 E= 1.639013D-01
MO Center= 4.2D-01, -3.3D-01, 4.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.220731 2 C s 159 -12.578434 6 C s
72 -12.010586 3 C s 75 -10.887437 3 C pz
101 8.774258 4 C s 133 -5.126462 5 C pz
307 4.692440 11 C pz 393 -4.547117 19 H s
219 -4.019389 8 C py 130 3.974388 5 C s
Vector 74 Occ=0.000000D+00 E= 1.642415D-01
MO Center= -4.0D-01, -9.3D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.238238 3 C s 130 -24.979985 5 C s
101 -11.552380 4 C s 104 -11.262265 4 C pz
43 -10.596368 2 C s 74 10.021374 3 C py
159 9.828646 6 C s 393 -8.715861 19 H s
102 6.807618 4 C px 323 5.369989 12 H s
Vector 75 Occ=0.000000D+00 E= 1.707992D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.486591 3 C s 130 -5.447445 5 C s
103 5.191589 4 C py 43 -4.480373 2 C s
333 -4.320873 13 H s 306 3.794652 11 C py
343 3.453281 14 H s 307 3.425959 11 C pz
132 -3.205319 5 C py 45 2.928217 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810494D-01
MO Center= -4.3D-01, 5.5D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.364485 2 C s 130 -9.867743 5 C s
72 7.087779 3 C s 75 -6.848000 3 C pz
133 -6.304980 5 C pz 102 6.092747 4 C px
333 5.771064 13 H s 104 -5.259358 4 C pz
159 -5.260626 6 C s 103 -4.863322 4 C py
Vector 77 Occ=0.000000D+00 E= 1.822947D-01
MO Center= 5.1D-01, -1.0D+00, -9.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.450457 5 C s 43 -18.247951 2 C s
104 14.793442 4 C pz 72 -13.730315 3 C s
75 12.025689 3 C pz 159 9.826119 6 C s
132 8.355826 5 C py 73 -7.702743 3 C px
102 -7.525045 4 C px 131 -6.425053 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928159D-01
MO Center= 1.7D-01, 1.7D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.920891 2 C s 72 -17.455216 3 C s
159 -15.189866 6 C s 101 9.138203 4 C s
46 -6.103405 2 C pz 73 5.421439 3 C px
131 5.020430 5 C px 74 -4.662920 3 C py
104 -4.527545 4 C pz 130 4.441547 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977803D-01
MO Center= -8.0D-02, -3.3D-02, 8.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.388709 2 C s 75 -10.629676 3 C pz
130 -10.665350 5 C s 159 -10.410977 6 C s
73 10.180251 3 C px 161 -7.818562 6 C py
131 7.479161 5 C px 133 -6.469497 5 C pz
306 -6.488084 11 C py 104 -5.893361 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.022980D-01
MO Center= 2.5D-01, 1.1D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.114926 3 C s 130 -36.891715 5 C s
104 -16.695704 4 C pz 101 -13.935993 4 C s
74 10.939878 3 C py 159 10.048792 6 C s
102 9.702182 4 C px 43 -8.494569 2 C s
161 6.811905 6 C py 132 -5.573317 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072329D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.878223 3 C s 130 -31.786262 5 C s
133 -14.407592 5 C pz 219 13.629128 8 C py
74 12.766584 3 C py 75 -12.639402 3 C pz
162 10.541108 6 C pz 104 -10.481826 4 C pz
101 -10.074077 4 C s 275 9.359155 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242226D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.113117 2 C s 159 -16.262348 6 C s
72 -11.751086 3 C s 132 -9.991622 5 C py
219 -8.585067 8 C py 104 -8.409926 4 C pz
46 -7.541244 2 C pz 162 6.163428 6 C pz
101 5.972338 4 C s 102 5.749181 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350931D-01
MO Center= 4.2D-01, -4.2D-01, 7.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.631285 3 C s 219 -12.476978 8 C py
275 -11.542982 10 C s 130 -9.262033 5 C s
73 6.887211 3 C px 220 -5.717901 8 C pz
104 -5.126008 4 C pz 75 -4.832429 3 C pz
213 4.447795 8 C s 217 4.291565 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411842D-01
MO Center= 4.3D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.998275 5 C s 72 47.280993 3 C s
104 -26.244658 4 C pz 75 -24.084477 3 C pz
43 19.042758 2 C s 102 18.424723 4 C px
133 -15.734794 5 C pz 132 -14.113999 5 C py
73 12.675132 3 C px 103 11.432460 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460559D-01
MO Center= 6.0D-02, -9.9D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.586493 3 C s 130 -14.675091 5 C s
101 -14.439924 4 C s 159 13.232361 6 C s
43 -12.235628 2 C s 275 11.267319 10 C s
74 9.899087 3 C py 219 8.545749 8 C py
75 7.375827 3 C pz 104 -7.383562 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.518927D-01
MO Center= 4.7D-01, -6.6D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.663023 5 C s 72 22.455003 3 C s
104 -12.514413 4 C pz 75 -11.801099 3 C pz
132 -11.039111 5 C py 73 10.852892 3 C px
219 -10.174811 8 C py 43 9.892319 2 C s
133 -6.894882 5 C pz 306 6.870496 11 C py
Vector 87 Occ=0.000000D+00 E= 2.576701D-01
MO Center= 2.3D-01, 2.5D-01, 5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.313123 3 C s 130 -18.552572 5 C s
104 -11.843929 4 C pz 219 10.756778 8 C py
306 -8.559439 11 C py 101 -7.406957 4 C s
74 7.310223 3 C py 393 -5.866406 19 H s
102 4.858518 4 C px 73 4.755213 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617925D-01
MO Center= 1.5D-01, 6.9D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.992476 2 C s 72 -44.369096 3 C s
159 -40.169263 6 C s 101 25.523024 4 C s
75 -19.984791 3 C pz 74 -16.209638 3 C py
161 -14.813635 6 C py 73 12.199205 3 C px
130 11.115304 5 C s 162 -10.828931 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670926D-01
MO Center= -3.5D-01, 1.5D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.162811 2 C s 159 -39.659755 6 C s
72 -26.467483 3 C s 75 -25.719619 3 C pz
101 22.786902 4 C s 132 -18.528302 5 C py
73 15.121729 3 C px 275 10.529892 10 C s
104 -9.967242 4 C pz 74 -9.567158 3 C py
Vector 90 Occ=0.000000D+00 E= 2.726112D-01
MO Center= -2.9D-01, 5.6D-01, 7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.755272 3 C s 130 -15.739891 5 C s
43 -8.523563 2 C s 133 -7.625785 5 C pz
275 7.403901 10 C s 307 7.163851 11 C pz
101 -6.893230 4 C s 162 6.828664 6 C pz
159 6.069462 6 C s 75 -5.645997 3 C pz
Vector 91 Occ=0.000000D+00 E= 2.770841D-01
MO Center= 7.5D-01, 6.6D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.464368 2 C s 159 -29.511464 6 C s
75 -22.852091 3 C pz 133 -16.199204 5 C pz
73 13.961040 3 C px 101 13.562586 4 C s
130 -13.232114 5 C s 104 -11.518286 4 C pz
131 10.103842 5 C px 72 -8.885268 3 C s
Vector 92 Occ=0.000000D+00 E= 2.873483D-01
MO Center= -2.1D-02, -2.5D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.408890 3 C s 130 -24.486228 5 C s
275 -17.646693 10 C s 104 -13.752641 4 C pz
219 -10.118241 8 C py 102 8.673667 4 C px
132 -7.858263 5 C py 75 -6.951815 3 C pz
133 -6.398869 5 C pz 307 6.150432 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901750D-01
MO Center= -1.7D-01, 3.2D-01, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.793942 2 C s 130 -19.567135 5 C s
75 -15.043738 3 C pz 72 13.924053 3 C s
275 -13.516582 10 C s 132 -12.297702 5 C py
104 -11.930893 4 C pz 159 -10.358443 6 C s
73 9.233704 3 C px 102 7.541429 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935783D-01
MO Center= 4.5D-03, 7.4D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.587144 3 C pz 72 10.355858 3 C s
307 10.395277 11 C pz 219 -10.233218 8 C py
220 -10.260060 8 C pz 130 -8.915685 5 C s
133 -7.664133 5 C pz 73 6.115112 3 C px
162 5.933606 6 C pz 104 -5.791894 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045026D-01
MO Center= -4.4D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.341860 5 C s 43 -28.371267 2 C s
72 -26.548107 3 C s 104 25.633358 4 C pz
75 22.690051 3 C pz 132 21.390481 5 C py
159 16.688327 6 C s 102 -16.325409 4 C px
73 -13.569931 3 C px 46 9.584070 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136218D-01
MO Center= -3.1D-01, -1.3D+00, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.473153 3 C s 130 -12.187139 5 C s
43 -11.958320 2 C s 159 10.046696 6 C s
101 -8.492806 4 C s 74 7.325665 3 C py
275 5.608132 10 C s 161 4.935974 6 C py
160 -3.797685 6 C px 213 -3.686173 8 C s
Vector 97 Occ=0.000000D+00 E= 3.232179D-01
MO Center= -5.3D-02, -4.3D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.855673 3 C s 130 -32.111458 5 C s
43 -22.087201 2 C s 159 20.272779 6 C s
101 -17.520107 4 C s 104 -14.597130 4 C pz
74 13.274226 3 C py 161 9.945287 6 C py
102 9.311067 4 C px 219 -6.600643 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290696D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.938978 3 C s 130 -32.463478 5 C s
43 17.489780 2 C s 104 -15.858257 4 C pz
75 -13.438106 3 C pz 133 -13.476787 5 C pz
74 12.667073 3 C py 102 9.958878 4 C px
73 8.293285 3 C px 131 7.993457 5 C px
Vector 99 Occ=0.000000D+00 E= 3.389048D-01
MO Center= 4.0D-01, 3.5D-03, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.913088 5 C s 72 8.155097 3 C s
246 6.046752 9 O s 161 5.712714 6 C py
132 -5.679768 5 C py 104 -5.526990 4 C pz
101 -5.322050 4 C s 343 5.344733 14 H s
126 -5.126947 5 C s 219 -5.078165 8 C py
Vector 100 Occ=0.000000D+00 E= 3.487026D-01
MO Center= 4.3D-01, -3.9D-01, -8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.195833 2 C s 159 -16.861487 6 C s
72 -16.421935 3 C s 74 -13.473809 3 C py
219 -11.737687 8 C py 132 -10.573311 5 C py
101 10.460077 4 C s 306 9.732808 11 C py
75 -6.289113 3 C pz 103 5.759554 4 C py
Vector 101 Occ=0.000000D+00 E= 3.576590D-01
MO Center= 5.9D-01, -2.2D-01, -3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.033416 3 C s 43 21.586048 2 C s
159 -18.626459 6 C s 75 -11.651702 3 C pz
103 -11.374608 4 C py 101 11.262495 4 C s
161 -10.267715 6 C py 130 8.580451 5 C s
246 -8.398173 9 O s 73 7.433643 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596826D-01
MO Center= -4.4D-01, 6.0D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.501990 3 C s 130 -22.548362 5 C s
159 21.286223 6 C s 43 -18.627328 2 C s
74 18.173953 3 C py 101 -15.768830 4 C s
306 -10.621589 11 C py 104 -8.207819 4 C pz
275 7.667301 10 C s 393 -6.747125 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634349D-01
MO Center= 1.1D-01, 2.4D-02, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.605642 2 C s 130 -12.022106 5 C s
104 -9.339108 4 C pz 132 -7.905835 5 C py
159 -7.615692 6 C s 75 -7.375899 3 C pz
102 6.114676 4 C px 72 5.584589 3 C s
103 5.348669 4 C py 188 -4.631712 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662727D-01
MO Center= -3.2D-02, 1.4D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.187278 2 C s 159 -20.580157 6 C s
75 -12.652861 3 C pz 162 -9.997967 6 C pz
104 -9.717089 4 C pz 72 -9.027521 3 C s
130 -8.468157 5 C s 101 8.287081 4 C s
73 7.924787 3 C px 161 -7.845316 6 C py
Vector 105 Occ=0.000000D+00 E= 3.811613D-01
MO Center= 8.6D-02, 1.4D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.866512 5 C s 72 21.715950 3 C s
43 10.259673 2 C s 104 -8.881579 4 C pz
132 -8.089857 5 C py 74 7.970717 3 C py
75 -7.382337 3 C pz 188 7.168147 7 O s
14 -5.983205 1 O s 102 5.943101 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864063D-01
MO Center= -2.8D-01, 2.3D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.416864 3 C s 130 -10.965937 5 C s
104 -5.802390 4 C pz 68 4.914721 3 C s
103 4.258692 4 C py 75 -3.842327 3 C pz
102 3.665431 4 C px 300 -3.459382 11 C s
275 -3.111585 10 C s 132 -2.963907 5 C py
Vector 107 Occ=0.000000D+00 E= 3.927597D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.474788 3 C s 159 23.066471 6 C s
43 -22.812445 2 C s 101 -16.061626 4 C s
130 -14.229654 5 C s 74 13.442006 3 C py
219 9.477248 8 C py 275 9.394660 10 C s
75 8.481994 3 C pz 306 -6.974877 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292172D-01
MO Center= -2.3D-01, -5.4D-01, 6.3D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.909932 5 C s 72 -12.159045 3 C s
75 11.874202 3 C pz 43 -10.545986 2 C s
104 8.184736 4 C pz 159 8.063081 6 C s
73 -7.245473 3 C px 133 6.608453 5 C pz
300 6.314597 11 C s 102 -5.355166 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382519D-01
MO Center= -2.5D-02, -8.1D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.640327 2 C s 159 -7.686291 6 C s
72 -6.486349 3 C s 306 -4.750709 11 C py
75 -4.641144 3 C pz 39 -4.594097 2 C s
300 4.410457 11 C s 219 3.856314 8 C py
188 3.641047 7 O s 101 3.360920 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478843D-01
MO Center= 3.1D-01, -2.1D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.932217 2 C s 159 -28.045275 6 C s
75 -20.872204 3 C pz 101 15.094106 4 C s
72 -13.554623 3 C s 73 12.328374 3 C px
74 -10.184173 3 C py 188 8.865566 7 O s
132 -8.632084 5 C py 133 -8.308050 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606939D-01
MO Center= 3.9D-02, 1.2D+00, 3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.136453 5 C s 72 -12.331988 3 C s
75 7.344236 3 C pz 104 5.780407 4 C pz
132 4.584554 5 C py 213 4.520012 8 C s
14 -4.453451 1 O s 73 -4.407163 3 C px
219 -4.371273 8 C py 275 -4.274723 10 C s
Vector 112 Occ=0.000000D+00 E= 4.664592D-01
MO Center= 8.0D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.391432 2 C s 300 6.770086 11 C s
159 -6.032109 6 C s 155 -5.375308 6 C s
188 5.394557 7 O s 97 -4.554345 4 C s
162 4.537554 6 C pz 213 -4.127294 8 C s
130 -3.754318 5 C s 75 -3.329456 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803843D-01
MO Center= -5.0D-01, 9.4D-01, 7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.554224 3 C s 43 -15.931861 2 C s
159 13.077192 6 C s 130 -10.182412 5 C s
39 -7.456798 2 C s 101 -7.133637 4 C s
14 5.367536 1 O s 126 5.177134 5 C s
188 -4.984394 7 O s 74 4.897547 3 C py
Vector 114 Occ=0.000000D+00 E= 4.842526D-01
MO Center= 1.2D-01, 6.3D-01, -1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.253243 2 C s 219 -4.488667 8 C py
300 4.296122 11 C s 126 4.158539 5 C s
97 -4.000619 4 C s 75 -3.905588 3 C pz
159 -3.390092 6 C s 271 -3.287883 10 C s
275 -3.159954 10 C s 101 3.001344 4 C s
Vector 115 Occ=0.000000D+00 E= 5.045226D-01
MO Center= -2.2D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.637550 4 C s 75 12.451390 3 C pz
130 12.046884 5 C s 43 -9.735410 2 C s
126 -8.275023 5 C s 159 8.186821 6 C s
73 -7.870378 3 C px 132 7.312634 5 C py
300 6.931562 11 C s 72 -5.968492 3 C s
center of mass
--------------
x = 0.06131383 y = 0.06922396 z = 0.08825801
moments of inertia (a.u.)
------------------
2951.677198496699 382.395937801249 676.775924556186
382.395937801249 1630.409917885408 -893.636494711419
676.775924556186 -893.636494711419 2142.478515705444
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.631025 -2.637959 -2.637959 5.906943
1 0 1 0 -0.869342 -0.679599 -0.679599 0.489857
1 0 0 1 -1.522598 -1.911923 -1.911923 2.301248
2 2 0 0 -47.736124 -135.929917 -135.929917 224.123709
2 1 1 0 5.460740 98.467388 98.467388 -191.474036
2 1 0 1 -1.859473 181.188312 181.188312 -364.236097
2 0 2 0 -51.889305 -500.349278 -500.349278 948.809251
2 0 1 1 -6.298042 -239.498301 -239.498301 472.698559
2 0 0 2 -46.129937 -355.681353 -355.681353 665.232769
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.524177 5.173793 4.744186 0.000011 0.000002 0.000005
2 C -2.310013 2.943321 4.273453 0.000018 -0.000018 0.000012
3 C -0.986303 1.899121 2.058519 -0.000150 0.000014 -0.000110
4 C 0.162914 3.480270 0.282808 -0.000018 0.000018 -0.000016
5 C 1.398594 2.419546 -1.753702 0.000092 -0.000014 0.000069
6 C 1.525739 -0.200398 -2.077890 -0.000622 0.000025 -0.000379
7 O 2.839612 -1.230290 -4.051178 0.000041 0.000013 -0.000002
8 C 0.332778 -1.809370 -0.332213 0.001789 -0.000028 0.000410
9 O 0.321204 -4.384944 -0.385315 -0.003136 0.000052 -0.000408
10 C 0.483521 -5.749417 -2.716889 0.001503 -0.000033 0.000124
11 C -0.889533 -0.709737 1.720534 0.000453 -0.000030 0.000282
12 H -3.140562 1.506823 5.550895 -0.000016 0.000009 -0.000002
13 H 0.077398 5.503749 0.535465 -0.000017 -0.000002 -0.000005
14 H 2.325157 3.616919 -3.133983 0.000027 -0.000010 0.000011
15 H 3.526831 0.106021 -5.074861 -0.000087 0.000004 -0.000046
16 H 0.027860 -7.690574 -2.227159 0.000218 -0.000037 0.000057
17 H 2.366279 -5.654622 -3.527670 -0.000056 0.000175 -0.000109
18 H -0.893072 -5.044785 -4.079507 -0.000125 -0.000140 0.000057
19 H -1.782228 -1.962155 3.068805 0.000076 0.000000 0.000050
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.25 |
----------------------------------------
| WALL | 0.01 | 15.38 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 27 -535.49137483 -1.5D-06 0.00081 0.00013 0.00097 0.00329 1821.7
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 1.21163 0.00000
2 Stretch 2 3 1.47302 0.00000
3 Stretch 2 12 1.10814 -0.00000
4 Stretch 3 4 1.39746 -0.00001
5 Stretch 3 11 1.39303 -0.00000
6 Stretch 4 5 1.37987 0.00000
7 Stretch 4 13 1.08004 -0.00000
8 Stretch 5 6 1.39861 -0.00000
9 Stretch 5 14 1.08415 -0.00000
10 Stretch 6 7 1.36778 0.00001
11 Stretch 6 8 1.40599 0.00001
12 Stretch 7 15 0.96216 -0.00000
13 Stretch 8 9 1.36324 -0.00000
14 Stretch 8 11 1.39175 0.00000
15 Stretch 9 10 1.43214 -0.00000
16 Stretch 10 16 1.08650 -0.00000
17 Stretch 10 17 1.08593 0.00000
18 Stretch 10 18 1.09070 -0.00000
19 Stretch 11 19 1.08233 -0.00000
20 Bend 1 2 3 124.99468 -0.00000
21 Bend 1 2 12 120.38029 -0.00000
22 Bend 2 3 4 121.15687 0.00000
23 Bend 2 3 11 119.43310 -0.00000
24 Bend 3 2 12 114.62502 0.00001
25 Bend 3 4 5 119.19722 -0.00001
26 Bend 3 4 13 119.48056 -0.00000
27 Bend 3 11 8 122.11756 0.00001
28 Bend 3 11 19 120.40906 -0.00000
29 Bend 4 3 11 119.40915 0.00000
30 Bend 4 5 6 121.45537 0.00001
31 Bend 4 5 14 120.18190 0.00000
32 Bend 5 4 13 121.32114 0.00001
33 Bend 5 6 7 120.86898 -0.00002
34 Bend 5 6 8 119.87460 -0.00000
35 Bend 6 5 14 118.35609 -0.00001
36 Bend 6 7 15 109.21475 -0.00001
37 Bend 6 8 9 126.43512 0.00006
38 Bend 6 8 11 117.92340 -0.00001
39 Bend 7 6 8 119.24492 0.00002
40 Bend 8 9 10 121.43627 0.00006
41 Bend 8 11 19 117.47325 -0.00000
42 Bend 9 8 11 115.59554 -0.00005
43 Bend 9 10 16 104.94330 -0.00002
44 Bend 9 10 17 111.84647 -0.00000
45 Bend 9 10 18 110.92434 0.00002
46 Bend 16 10 17 109.97000 -0.00000
47 Bend 16 10 18 109.43152 0.00001
48 Bend 17 10 18 109.61968 -0.00001
49 Torsion 1 2 3 4 0.15420 0.00000
50 Torsion 1 2 3 11 -179.50355 -0.00001
51 Torsion 2 3 4 5 179.52283 -0.00001
52 Torsion 2 3 4 13 -0.10483 -0.00001
53 Torsion 2 3 11 8 -179.97390 -0.00000
54 Torsion 2 3 11 19 0.16093 -0.00000
55 Torsion 3 4 5 6 -0.01391 0.00002
56 Torsion 3 4 5 14 -179.06138 -0.00001
57 Torsion 3 11 8 6 0.91285 0.00000
58 Torsion 3 11 8 9 178.60765 0.00007
59 Torsion 4 3 2 12 -179.81865 0.00000
60 Torsion 4 3 11 8 0.36231 -0.00002
61 Torsion 4 3 11 19 -179.50287 -0.00002
62 Torsion 4 5 6 7 -177.44212 -0.00006
63 Torsion 4 5 6 8 1.31521 -0.00003
64 Torsion 5 4 3 11 -0.81934 0.00001
65 Torsion 5 6 7 15 -1.70908 -0.00004
66 Torsion 5 6 8 9 -179.14362 -0.00005
67 Torsion 5 6 8 11 -1.72790 0.00002
68 Torsion 6 5 4 13 179.60666 0.00002
69 Torsion 6 8 9 10 -29.50662 0.00081
70 Torsion 6 8 11 19 -179.21821 0.00000
71 Torsion 7 6 5 14 1.62222 -0.00003
72 Torsion 7 6 8 9 -0.36607 -0.00003
73 Torsion 7 6 8 11 177.04966 0.00004
74 Torsion 8 6 5 14 -179.62045 -0.00001
75 Torsion 8 6 7 15 179.52586 -0.00006
76 Torsion 8 9 10 16 -168.15765 -0.00023
77 Torsion 8 9 10 17 72.64422 -0.00021
78 Torsion 8 9 10 18 -50.07923 -0.00021
79 Torsion 9 8 11 19 -1.52341 0.00007
80 Torsion 10 9 8 11 153.02521 0.00074
81 Torsion 11 3 2 12 0.52360 -0.00002
82 Torsion 11 3 4 13 179.55300 0.00001
83 Torsion 13 4 5 14 0.55919 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.2D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28479E-07
Largest S eigenvalue : 8.43132E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.28D-07 1.60D-06 3.53D-06 6.03D-06 8.43D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1581.7
Time prior to 1st pass: 1581.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913176309 -1.12D+03 1.12D-04 3.35D-04 1586.6
d= 0,ls=0.0,diis 2 -535.4913772467 -5.96D-05 7.39D-06 2.68D-06 1591.6
d= 0,ls=0.0,diis 3 -535.4913778035 -5.57D-07 2.34D-06 7.21D-07 1596.5
Total DFT energy = -535.491377803508
One electron energy = -1881.046723844895
Coulomb energy = 836.437694599044
Exchange-Corr. energy = -72.238194893291
Nuclear repulsion energy = 581.355846335634
Numeric. integr. density = 79.999990493716
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019333D+01
MO Center= -2.5D-01, 1.4D+00, 6.7D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.420445 3 C s 88 -0.375722 4 C s
60 0.336703 3 C s 89 -0.300937 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097611D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467025 7 O s 184 0.319886 7 O s
238 0.182539 9 O s 176 -0.158486 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070976D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469783 9 O s 242 0.325495 9 O s
180 -0.200809 7 O s 184 -0.163251 7 O s
213 0.158506 8 C s 234 -0.158639 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046842D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483228 1 O s 10 0.315307 1 O s
35 0.215124 2 C s 2 -0.164866 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780701D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221811 3 C s 296 0.216867 11 C s
93 0.209578 4 C s 122 0.198342 5 C s
151 0.173720 6 C s 209 0.172720 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804679D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260753 8 C s 93 0.237078 4 C s
122 0.201217 5 C s 267 0.192834 10 C s
296 -0.176322 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783858D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270337 3 C s 151 -0.249572 6 C s
122 -0.211690 5 C s 296 0.176873 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111583D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332266 10 C s 93 -0.170299 4 C s
151 0.156876 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671992D-01
MO Center= 6.8D-02, -7.6D-02, 1.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218284 11 C s 35 0.201622 2 C s
151 0.174474 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445679D-01
MO Center= 8.0D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229554 4 C s 35 -0.188854 2 C s
122 -0.188191 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805218D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223879 2 C s 209 0.171684 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745724D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.193958 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343007D-01
MO Center= -9.3D-02, 8.6D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121647 9 O py 38 0.120244 2 C pz
321 0.111043 12 H s 96 -0.109499 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088217D-01
MO Center= -1.3D-02, -5.1D-01, 5.5D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163237 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911803D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192386 3 C s 130 -0.155100 5 C s
Vector 26 Occ=2.000000D+00 E=-4.814930D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181273 9 O px 268 0.180515 10 C px
243 0.156753 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594656D-01
MO Center= -3.8D-02, 7.0D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139164 6 C s 299 0.137630 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.502242D-01
MO Center= -1.1D-01, 3.8D-01, 3.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.126620 7 O py 298 0.119890 11 C py
8 0.118037 1 O py 391 -0.116041 19 H s
10 0.114526 1 O s
Vector 29 Occ=2.000000D+00 E=-4.449050D-01
MO Center= 4.5D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140955 10 C py
Vector 30 Occ=2.000000D+00 E=-4.343602D-01
MO Center= 4.7D-01, -3.5D-01, -7.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.191894 7 O px 185 0.167822 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216193D-01
MO Center= -7.6D-02, 1.2D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190383 1 O py 72 -0.178859 3 C s
182 -0.163952 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065965D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219051 1 O px 36 0.188038 2 C px
11 0.181910 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957484D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194273 7 O py 186 0.160099 7 O py
96 -0.150967 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857704D-01
MO Center= 5.5D-03, 2.3D-01, 1.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183372 4 C py 66 -0.154442 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702238D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146887 7 O px 185 0.136435 7 O px
239 -0.132523 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437964D-01
MO Center= 1.2D-01, -6.3D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189108 9 O pz 245 0.175228 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.265082D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252714 9 O px 243 0.238833 9 O px
235 0.174057 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661129D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188978 5 C px 297 -0.178662 11 C px
127 0.167393 5 C px 301 -0.156302 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620449D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.324998 1 O pz 13 0.302728 1 O pz
5 0.225029 1 O pz 43 0.204448 2 C s
7 -0.180054 1 O px 11 -0.167817 1 O px
322 -0.164594 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358862D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207311 9 O px 243 0.203578 9 O px
210 -0.162100 8 C px 214 -0.157328 8 C px
Vector 41 Occ=0.000000D+00 E=-6.740443D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274298 2 C px 156 0.208807 6 C px
11 -0.201525 1 O px 36 0.202319 2 C px
102 -0.187711 4 C px 7 -0.186133 1 O px
73 0.186436 3 C px 42 0.167182 2 C pz
152 0.156443 6 C px 158 0.152993 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.007240D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.531319 8 C py 305 -0.477668 11 C px
275 0.470557 10 C s 131 -0.421385 5 C px
220 0.422952 8 C pz 102 0.344168 4 C px
218 0.343490 8 C px 133 -0.313487 5 C pz
307 -0.314041 11 C pz 127 -0.280056 5 C px
Vector 43 Occ=0.000000D+00 E=-2.469500D-02
MO Center= 1.9D+00, 4.3D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.719887 14 H s 275 -1.540479 10 C s
43 -1.095979 2 C s 353 1.088825 15 H s
133 1.074231 5 C pz 75 0.912462 3 C pz
131 -0.783960 5 C px 219 -0.689243 8 C py
383 0.569165 18 H s 132 -0.564942 5 C py
Vector 44 Occ=0.000000D+00 E=-3.150285D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.211794 10 C s 43 1.841854 2 C s
393 -1.616778 19 H s 383 -1.487045 18 H s
130 -1.385124 5 C s 363 -1.386710 16 H s
343 1.118843 14 H s 75 -1.077524 3 C pz
306 -1.051569 11 C py 307 1.049059 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.508629D-03
MO Center= -3.4D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.510810 3 C s 343 -2.391041 14 H s
43 2.347645 2 C s 133 -2.064130 5 C pz
393 -1.997153 19 H s 323 -1.956876 12 H s
75 -1.691416 3 C pz 130 -1.423486 5 C s
306 -1.373348 11 C py 131 1.356233 5 C px
Vector 46 Occ=0.000000D+00 E= 1.492441D-02
MO Center= -5.0D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.257053 5 C s 275 2.230399 10 C s
333 -2.210022 13 H s 393 2.086966 19 H s
43 -1.900478 2 C s 343 -1.682574 14 H s
72 -1.621295 3 C s 306 1.557912 11 C py
103 1.477106 4 C py 383 -1.241376 18 H s
Vector 47 Occ=0.000000D+00 E= 2.313773D-02
MO Center= -1.4D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.533914 3 C s 130 -2.443059 5 C s
383 -2.381998 18 H s 363 2.181794 16 H s
275 -1.736249 10 C s 373 1.540480 17 H s
219 -1.233928 8 C py 75 -1.173872 3 C pz
102 0.968294 4 C px 104 -0.917583 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730974D-02
MO Center= -3.1D-01, -1.5D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.494644 3 C s 130 -5.278546 5 C s
323 2.885779 12 H s 43 -2.461340 2 C s
104 -2.457443 4 C pz 101 -2.181438 4 C s
162 1.811633 6 C pz 393 -1.815599 19 H s
74 1.420640 3 C py 159 1.412126 6 C s
Vector 49 Occ=0.000000D+00 E= 2.929978D-02
MO Center= 1.7D-01, -8.7D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.140389 5 C s 43 2.994710 2 C s
363 2.951372 16 H s 333 -2.726955 13 H s
103 2.703881 4 C py 275 2.585277 10 C s
159 -2.341099 6 C s 277 1.903937 10 C py
393 1.812525 19 H s 75 -1.781465 3 C pz
Vector 50 Occ=0.000000D+00 E= 3.754231D-02
MO Center= -6.8D-02, -6.5D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.232343 2 C s 159 -2.408087 6 C s
383 2.373143 18 H s 75 -2.026191 3 C pz
373 -1.964750 17 H s 333 -1.774834 13 H s
72 -1.597389 3 C s 101 1.496844 4 C s
132 -1.252658 5 C py 103 1.238611 4 C py
Vector 51 Occ=0.000000D+00 E= 4.847916D-02
MO Center= -7.6D-02, -2.4D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.050693 3 C s 343 -3.564950 14 H s
393 -3.451874 19 H s 130 -3.286862 5 C s
363 3.173571 16 H s 373 -2.782950 17 H s
333 2.686153 13 H s 133 -2.460483 5 C pz
307 2.112151 11 C pz 103 -2.007258 4 C py
Vector 52 Occ=0.000000D+00 E= 5.663798D-02
MO Center= 1.0D-01, 5.0D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.100053 14 H s 333 -4.240231 13 H s
132 -3.696660 5 C py 219 -3.007593 8 C py
101 2.725378 4 C s 103 2.719628 4 C py
393 -2.696774 19 H s 323 2.648232 12 H s
74 -2.208832 3 C py 353 -2.161634 15 H s
Vector 53 Occ=0.000000D+00 E= 6.022870D-02
MO Center= -3.7D-03, 3.7D-01, 8.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.840481 3 C s 130 -4.519291 5 C s
343 3.219318 14 H s 393 -2.956698 19 H s
333 -2.405514 13 H s 104 -2.357675 4 C pz
323 2.224021 12 H s 73 2.137221 3 C px
103 2.021767 4 C py 373 2.027901 17 H s
Vector 54 Occ=0.000000D+00 E= 6.684778D-02
MO Center= 5.4D-01, -5.8D-02, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.157094 3 C s 43 -8.089319 2 C s
130 -6.128152 5 C s 101 -5.788565 4 C s
159 5.692662 6 C s 74 3.616090 3 C py
161 2.416591 6 C py 275 2.254039 10 C s
73 -1.981961 3 C px 46 1.833482 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.102282D-02
MO Center= -8.3D-01, 3.9D-02, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.681111 3 C s 130 -8.544467 5 C s
101 -3.566343 4 C s 43 -3.342395 2 C s
104 -2.867048 4 C pz 75 -2.728829 3 C pz
159 2.481013 6 C s 307 2.395212 11 C pz
393 -2.347737 19 H s 74 2.252695 3 C py
Vector 56 Occ=0.000000D+00 E= 8.436865D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.886308 2 C s 75 -10.873955 3 C pz
159 -9.311936 6 C s 133 -8.503074 5 C pz
73 6.889282 3 C px 101 6.055952 4 C s
343 -5.640277 14 H s 131 5.485841 5 C px
130 -4.975679 5 C s 161 -4.396606 6 C py
Vector 57 Occ=0.000000D+00 E= 8.665712D-02
MO Center= -4.4D-02, 9.8D-01, 4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.009904 2 C s 159 -9.019048 6 C s
101 6.594878 4 C s 75 -5.658041 3 C pz
72 -4.760012 3 C s 74 -4.011067 3 C py
132 -3.926486 5 C py 333 -3.931279 13 H s
133 -3.572802 5 C pz 73 3.043475 3 C px
Vector 58 Occ=0.000000D+00 E= 9.599386D-02
MO Center= -2.6D-01, -9.0D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.874680 2 C s 219 6.600709 8 C py
306 -4.258540 11 C py 275 3.989866 10 C s
75 -3.746743 3 C pz 373 3.597695 17 H s
133 -3.433579 5 C pz 383 -3.241388 18 H s
393 -3.177607 19 H s 130 -2.964837 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010662D-01
MO Center= 3.6D-01, -3.9D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.547009 2 C s 219 5.190351 8 C py
159 -3.280002 6 C s 275 3.000919 10 C s
306 -3.009647 11 C py 131 2.926060 5 C px
343 -2.870482 14 H s 160 -2.843189 6 C px
133 -2.602219 5 C pz 75 -2.349189 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.053725D-01
MO Center= -1.4D-01, -6.1D-01, -4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.037770 2 C s 75 -9.397783 3 C pz
159 -9.100630 6 C s 133 -7.397477 5 C pz
275 -7.292611 10 C s 393 -6.509914 19 H s
130 -6.051241 5 C s 73 5.673508 3 C px
162 5.144188 6 C pz 101 5.078015 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122922D-01
MO Center= 5.8D-01, 1.1D+00, -7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.006624 2 C s 72 -13.684950 3 C s
159 -12.592374 6 C s 132 -6.261112 5 C py
343 5.791561 14 H s 101 5.503408 4 C s
46 -4.706063 2 C pz 75 -4.556139 3 C pz
74 -4.306630 3 C py 161 -4.040370 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142567D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.805979 10 C s 72 8.758795 3 C s
307 6.283081 11 C pz 393 -6.251192 19 H s
130 -5.449986 5 C s 306 -4.791566 11 C py
305 -4.421002 11 C px 323 -3.750597 12 H s
75 -3.467841 3 C pz 74 2.966994 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188924D-01
MO Center= 3.9D-01, 5.9D-01, -6.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.249308 3 C s 130 -10.507223 5 C s
159 7.484099 6 C s 275 6.633922 10 C s
43 -6.211712 2 C s 101 -5.766574 4 C s
74 5.643034 3 C py 104 -3.937194 4 C pz
103 3.506981 4 C py 343 -3.374501 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260270D-01
MO Center= 8.9D-03, -1.8D+00, -5.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.940161 3 C s 130 -14.674822 5 C s
43 -14.205383 2 C s 275 -12.440947 10 C s
159 11.757464 6 C s 219 -8.535065 8 C py
101 -7.167664 4 C s 162 5.850111 6 C pz
74 5.594842 3 C py 307 5.020847 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280217D-01
MO Center= -3.0D-01, -8.7D-01, -3.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.158055 2 C s 159 -9.677051 6 C s
72 -6.992215 3 C s 275 -5.453497 10 C s
101 5.349719 4 C s 75 -4.792479 3 C pz
219 4.426373 8 C py 73 4.262453 3 C px
306 -4.211893 11 C py 161 -3.909343 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314915D-01
MO Center= -2.1D-01, 3.4D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.404320 3 C s 130 -6.282743 5 C s
43 4.698575 2 C s 323 -3.939784 12 H s
104 -3.733223 4 C pz 219 3.409799 8 C py
363 3.425900 16 H s 74 3.194896 3 C py
277 2.909039 10 C py 131 2.647533 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395586D-01
MO Center= -4.7D-02, -8.5D-01, 7.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.185838 16 H s 277 3.945749 10 C py
373 -3.445980 17 H s 275 2.981363 10 C s
43 -2.568447 2 C s 305 -2.466592 11 C px
306 2.321359 11 C py 72 2.289065 3 C s
162 2.014974 6 C pz 130 -1.993366 5 C s
Vector 68 Occ=0.000000D+00 E= 1.406058D-01
MO Center= -5.4D-01, -5.0D-01, 4.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.735918 3 C s 43 -13.306817 2 C s
159 11.889093 6 C s 101 -7.413200 4 C s
74 6.779499 3 C py 130 -6.313185 5 C s
75 5.618405 3 C pz 46 5.350423 2 C pz
161 4.316462 6 C py 220 4.221174 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.455143D-01
MO Center= -5.1D-01, 3.3D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.030216 2 C s 159 -10.451260 6 C s
132 -8.374358 5 C py 73 7.810589 3 C px
104 -7.558783 4 C pz 75 -7.276131 3 C pz
130 -7.157157 5 C s 46 -6.794452 2 C pz
101 6.086610 4 C s 323 6.107517 12 H s
Vector 70 Occ=0.000000D+00 E= 1.492268D-01
MO Center= -2.9D-01, 2.1D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.759807 3 C s 130 -6.782614 5 C s
104 -5.614195 4 C pz 275 -5.011847 10 C s
323 4.934384 12 H s 103 -4.632892 4 C py
101 -4.533268 4 C s 159 4.393589 6 C s
102 4.230042 4 C px 393 -3.837528 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504693D-01
MO Center= 4.8D-01, 1.3D+00, -5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.366839 2 C s 159 -9.575938 6 C s
103 8.918240 4 C py 333 -8.688356 13 H s
132 -8.590034 5 C py 75 -7.891794 3 C pz
101 7.622510 4 C s 130 -6.543316 5 C s
102 5.860778 4 C px 343 5.660412 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601899D-01
MO Center= 5.6D-02, 5.6D-01, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.407224 14 H s 132 -7.135403 5 C py
72 -6.393408 3 C s 162 -5.901299 6 C pz
133 5.738780 5 C pz 220 4.518792 8 C pz
103 4.469558 4 C py 333 -3.795181 13 H s
43 3.489106 2 C s 353 -3.069734 15 H s
Vector 73 Occ=0.000000D+00 E= 1.639953D-01
MO Center= 4.0D-01, 1.4D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.639018 3 C s 43 -18.789326 2 C s
130 -17.463883 5 C s 159 16.104088 6 C s
101 -13.861123 4 C s 74 8.911135 3 C py
75 7.756846 3 C pz 104 -6.701491 4 C pz
161 5.276643 6 C py 219 4.251901 8 C py
Vector 74 Occ=0.000000D+00 E= 1.641821D-01
MO Center= -4.1D-01, -1.4D+00, 4.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.172278 3 C s 130 -18.239981 5 C s
393 -9.833133 19 H s 104 -8.999820 4 C pz
75 -8.153676 3 C pz 102 7.267398 4 C px
307 6.756798 11 C pz 323 6.251622 12 H s
74 5.973913 3 C py 363 5.326640 16 H s
Vector 75 Occ=0.000000D+00 E= 1.708715D-01
MO Center= 3.5D-01, -5.8D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.876290 3 C s 103 5.193075 4 C py
130 -4.978492 5 C s 43 -4.510348 2 C s
333 -4.369837 13 H s 306 3.809125 11 C py
343 3.532593 14 H s 307 3.415043 11 C pz
132 -3.189030 5 C py 45 2.932653 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809665D-01
MO Center= -4.6D-01, 5.1D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.886089 2 C s 130 -10.346507 5 C s
72 7.341832 3 C s 75 -7.182385 3 C pz
133 -6.355873 5 C pz 102 6.306422 4 C px
104 -5.680716 4 C pz 333 5.632358 13 H s
159 -5.573815 6 C s 103 -4.694750 4 C py
Vector 77 Occ=0.000000D+00 E= 1.826007D-01
MO Center= 5.4D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.179757 5 C s 43 -17.692828 2 C s
104 14.701920 4 C pz 72 -13.617349 3 C s
75 11.652034 3 C pz 159 9.525286 6 C s
132 8.408882 5 C py 73 -7.710927 3 C px
102 -7.284711 4 C px 131 -6.442449 5 C px
Vector 78 Occ=0.000000D+00 E= 1.927024D-01
MO Center= 1.7D-01, 1.6D-01, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.773276 2 C s 72 -16.883308 3 C s
159 -15.056607 6 C s 101 8.982487 4 C s
46 -6.003040 2 C pz 73 5.504574 3 C px
131 5.104467 5 C px 104 -4.595647 4 C pz
74 -4.442205 3 C py 306 -4.265010 11 C py
Vector 79 Occ=0.000000D+00 E= 1.977958D-01
MO Center= -8.4D-02, 7.7D-03, 9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.519208 2 C s 159 -10.657835 6 C s
75 -10.571466 3 C pz 73 10.060929 3 C px
130 -9.564391 5 C s 161 -8.112612 6 C py
131 7.368281 5 C px 306 -6.638490 11 C py
133 -6.386096 5 C pz 104 -5.314737 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.025024D-01
MO Center= 2.5D-01, 8.5D-02, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.859468 3 C s 130 -38.113247 5 C s
104 -17.160886 4 C pz 101 -13.982518 4 C s
74 11.393711 3 C py 102 9.982570 4 C px
159 9.705933 6 C s 43 -7.714554 2 C s
161 6.509076 6 C py 75 -6.026433 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072677D-01
MO Center= 5.5D-01, -9.2D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.068820 3 C s 130 -31.292883 5 C s
133 -14.344410 5 C pz 219 13.563430 8 C py
74 12.586096 3 C py 75 -12.589958 3 C pz
162 10.507520 6 C pz 104 -10.290532 4 C pz
101 -9.825720 4 C s 275 9.361287 10 C s
Vector 82 Occ=0.000000D+00 E= 2.239218D-01
MO Center= -2.7D-01, -3.9D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.437874 2 C s 159 -16.439127 6 C s
72 -11.473748 3 C s 132 -10.151701 5 C py
219 -8.711344 8 C py 104 -8.650582 4 C pz
46 -7.626768 2 C pz 162 6.145817 6 C pz
101 6.092776 4 C s 102 5.881581 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350044D-01
MO Center= 4.1D-01, -4.2D-01, 1.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.821147 3 C s 219 -12.391897 8 C py
275 -11.371849 10 C s 130 -9.364250 5 C s
73 6.836314 3 C px 220 -5.697603 8 C pz
104 -5.150203 4 C pz 75 -4.761373 3 C pz
213 4.453362 8 C s 217 4.304792 8 C s
Vector 84 Occ=0.000000D+00 E= 2.410464D-01
MO Center= 3.9D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.240532 5 C s 72 47.491443 3 C s
104 -26.354106 4 C pz 75 -24.132396 3 C pz
43 18.973556 2 C s 102 18.537064 4 C px
133 -15.777842 5 C pz 132 -14.169717 5 C py
73 12.699499 3 C px 103 11.434119 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461390D-01
MO Center= 6.4D-02, -1.0D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.404308 3 C s 130 -14.835460 5 C s
101 -14.407192 4 C s 159 13.030351 6 C s
43 -11.956638 2 C s 275 11.419045 10 C s
74 9.829570 3 C py 219 8.502014 8 C py
104 -7.488205 4 C pz 75 7.317396 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.520125D-01
MO Center= 4.7D-01, -4.6D-02, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.698656 5 C s 72 -21.450794 3 C s
104 12.047627 4 C pz 75 11.724173 3 C pz
73 -10.872819 3 C px 132 10.863430 5 C py
219 10.433366 8 C py 43 -9.905783 2 C s
306 -7.103506 11 C py 133 6.898918 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.575680D-01
MO Center= 2.4D-01, 2.5D-01, 4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.324132 3 C s 130 -18.117373 5 C s
104 -11.448359 4 C pz 219 10.744755 8 C py
306 -8.447795 11 C py 101 -7.558865 4 C s
74 7.384339 3 C py 393 -5.849906 19 H s
275 4.649239 10 C s 102 4.617805 4 C px
Vector 88 Occ=0.000000D+00 E= 2.617374D-01
MO Center= 1.6D-01, 6.7D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.464336 2 C s 72 -44.302241 3 C s
159 -40.591170 6 C s 101 25.714602 4 C s
75 -20.251430 3 C pz 74 -16.281251 3 C py
161 -14.996472 6 C py 73 12.374839 3 C px
130 11.132347 5 C s 162 -10.691405 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670749D-01
MO Center= -3.5D-01, 1.5D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.310936 2 C s 159 -39.191344 6 C s
72 -26.374941 3 C s 75 -25.231308 3 C pz
101 22.681783 4 C s 132 -18.429442 5 C py
73 14.882910 3 C px 275 10.439859 10 C s
104 -9.660245 4 C pz 74 -9.551580 3 C py
Vector 90 Occ=0.000000D+00 E= 2.725868D-01
MO Center= -3.0D-01, 5.4D-01, 7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.535264 3 C s 130 -15.072430 5 C s
43 -9.680326 2 C s 275 7.506065 10 C s
133 -7.299191 5 C pz 307 7.215599 11 C pz
101 -7.149900 4 C s 162 7.068141 6 C pz
159 6.828623 6 C s 74 5.411801 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771225D-01
MO Center= 7.6D-01, 7.9D-02, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.875696 2 C s 159 -29.746656 6 C s
75 -23.294933 3 C pz 133 -16.561385 5 C pz
73 14.272207 3 C px 130 -13.933166 5 C s
101 13.606018 4 C s 104 -12.017456 4 C pz
131 10.298947 5 C px 161 -8.851021 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872848D-01
MO Center= -3.3D-02, -3.0D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.935264 3 C s 130 -25.234903 5 C s
275 -17.673991 10 C s 104 -14.169194 4 C pz
219 -10.057044 8 C py 102 8.930040 4 C px
132 -8.182115 5 C py 75 -7.219532 3 C pz
133 -6.396681 5 C pz 307 6.329865 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901770D-01
MO Center= -1.5D-01, 3.4D-01, 7.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.775569 2 C s 130 -19.653926 5 C s
75 -15.134428 3 C pz 72 14.066621 3 C s
275 -13.475501 10 C s 132 -12.337678 5 C py
104 -12.075655 4 C pz 159 -10.371681 6 C s
73 9.324968 3 C px 102 7.628708 4 C px
Vector 94 Occ=0.000000D+00 E= 2.934358D-01
MO Center= -1.6D-02, 7.7D-01, 2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.247427 11 C pz 219 -10.141654 8 C py
220 -10.033244 8 C pz 72 9.940464 3 C s
75 -9.985016 3 C pz 130 -8.165272 5 C s
133 -7.402907 5 C pz 162 5.904438 6 C pz
73 5.766538 3 C px 103 -5.450412 4 C py
Vector 95 Occ=0.000000D+00 E= 3.044725D-01
MO Center= -3.4D-02, 6.4D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.458676 5 C s 43 -28.656999 2 C s
72 -26.523729 3 C s 104 25.764176 4 C pz
75 22.851239 3 C pz 132 21.482250 5 C py
159 16.869672 6 C s 102 -16.416353 4 C px
73 -13.725175 3 C px 46 9.624954 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135491D-01
MO Center= -3.0D-01, -1.3D+00, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.580973 3 C s 130 -12.553223 5 C s
43 -11.674288 2 C s 159 9.909571 6 C s
101 -8.423999 4 C s 74 7.319752 3 C py
275 5.603876 10 C s 161 4.969876 6 C py
160 -3.805144 6 C px 104 -3.728654 4 C pz
Vector 97 Occ=0.000000D+00 E= 3.231893D-01
MO Center= -5.8D-02, -4.5D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.646273 3 C s 130 -32.214879 5 C s
43 -21.930427 2 C s 159 20.216720 6 C s
101 -17.485210 4 C s 104 -14.590098 4 C pz
74 13.319789 3 C py 161 9.904335 6 C py
102 9.292738 4 C px 219 -6.567396 8 C py
Vector 98 Occ=0.000000D+00 E= 3.288424D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.147350 3 C s 130 -32.455010 5 C s
43 16.900975 2 C s 104 -15.809327 4 C pz
133 -13.332303 5 C pz 75 -13.171296 3 C pz
74 12.817797 3 C py 102 9.928166 4 C px
73 8.151216 3 C px 188 8.009190 7 O s
Vector 99 Occ=0.000000D+00 E= 3.389240D-01
MO Center= 4.0D-01, -5.5D-03, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.330058 5 C s 72 -7.426559 3 C s
246 -6.008798 9 O s 161 -5.678700 6 C py
132 5.604381 5 C py 343 -5.371285 14 H s
104 5.194394 4 C pz 101 5.149332 4 C s
126 5.091101 5 C s 219 5.076939 8 C py
Vector 100 Occ=0.000000D+00 E= 3.484842D-01
MO Center= 4.5D-01, -3.9D-01, -9.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.309239 2 C s 159 -17.047321 6 C s
72 -16.518763 3 C s 74 -13.510894 3 C py
219 -11.738843 8 C py 132 -10.668437 5 C py
101 10.444679 4 C s 306 9.673276 11 C py
75 -6.322166 3 C pz 103 5.689405 4 C py
Vector 101 Occ=0.000000D+00 E= 3.577540D-01
MO Center= 5.7D-01, -1.9D-01, 6.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.684958 2 C s 72 -18.789613 3 C s
159 -16.723898 6 C s 103 -12.005627 4 C py
75 -11.154444 3 C pz 161 -9.979760 6 C py
101 9.882146 4 C s 246 -8.516084 9 O s
393 -7.775704 19 H s 130 7.245252 5 C s
Vector 102 Occ=0.000000D+00 E= 3.595711D-01
MO Center= -4.4D-01, 8.8D-02, 8.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.662274 3 C s 130 -23.433548 5 C s
159 22.127925 6 C s 43 -19.446851 2 C s
74 18.525452 3 C py 101 -16.334288 4 C s
306 -10.081936 11 C py 104 -8.419845 4 C pz
275 7.864952 10 C s 46 6.350241 2 C pz
Vector 103 Occ=0.000000D+00 E= 3.634031D-01
MO Center= 1.2D-01, 5.6D-03, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.333284 2 C s 130 -11.716820 5 C s
104 -9.378728 4 C pz 159 -8.237136 6 C s
132 -7.878409 5 C py 75 -7.770452 3 C pz
102 6.123414 4 C px 103 5.059946 4 C py
72 4.887540 3 C s 73 4.549428 3 C px
Vector 104 Occ=0.000000D+00 E= 3.663330D-01
MO Center= -4.0D-02, 1.6D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.082874 2 C s 159 -20.563758 6 C s
75 -12.564321 3 C pz 162 -9.924794 6 C pz
104 -9.660836 4 C pz 72 -9.000784 3 C s
101 8.307876 4 C s 130 -8.321105 5 C s
73 7.870564 3 C px 161 -7.854613 6 C py
Vector 105 Occ=0.000000D+00 E= 3.813477D-01
MO Center= 8.7D-02, 1.0D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.080512 3 C s 130 -22.115452 5 C s
43 10.142467 2 C s 104 -9.046560 4 C pz
132 -8.129514 5 C py 74 8.005345 3 C py
75 -7.456639 3 C pz 188 7.236070 7 O s
102 6.027488 4 C px 14 -5.952968 1 O s
Vector 106 Occ=0.000000D+00 E= 3.864491D-01
MO Center= -2.8D-01, 2.6D-01, 7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.435638 3 C s 130 -10.363606 5 C s
104 -5.603873 4 C pz 68 4.872379 3 C s
103 4.073062 4 C py 75 -3.858291 3 C pz
102 3.541625 4 C px 300 -3.376895 11 C s
275 -3.175700 10 C s 97 2.919082 4 C s
Vector 107 Occ=0.000000D+00 E= 3.930307D-01
MO Center= 3.4D-01, -4.2D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.370053 3 C s 159 23.274303 6 C s
43 -23.058874 2 C s 101 -16.182426 4 C s
130 -14.223407 5 C s 74 13.480700 3 C py
219 9.559897 8 C py 275 9.511159 10 C s
75 8.556502 3 C pz 306 -6.977236 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291322D-01
MO Center= -2.2D-01, -5.7D-01, -2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.933044 5 C s 72 -12.051747 3 C s
75 11.951041 3 C pz 43 -10.802956 2 C s
104 8.250095 4 C pz 159 8.198642 6 C s
73 -7.303846 3 C px 133 6.646651 5 C pz
300 6.195488 11 C s 102 -5.403532 4 C px
Vector 109 Occ=0.000000D+00 E= 4.386498D-01
MO Center= -3.4D-02, -8.2D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.000290 2 C s 159 -7.163546 6 C s
72 -6.431735 3 C s 306 -4.865972 11 C py
300 4.661123 11 C s 39 -4.587463 2 C s
75 -4.078826 3 C pz 219 3.842078 8 C py
188 3.525147 7 O s 352 -3.315239 15 H s
Vector 110 Occ=0.000000D+00 E= 4.481275D-01
MO Center= 3.2D-01, -1.5D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.480827 2 C s 159 -28.438247 6 C s
75 -21.079264 3 C pz 101 15.363746 4 C s
72 -13.738255 3 C s 73 12.505349 3 C px
74 -10.204368 3 C py 188 9.038925 7 O s
132 -8.800104 5 C py 133 -8.462618 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606367D-01
MO Center= 4.5D-02, 1.2D+00, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.193088 5 C s 72 -11.886290 3 C s
75 7.724540 3 C pz 104 5.891311 4 C pz
132 4.801939 5 C py 43 -4.767243 2 C s
73 -4.662601 3 C px 213 4.659776 8 C s
14 -4.472039 1 O s 219 -4.208660 8 C py
Vector 112 Occ=0.000000D+00 E= 4.663751D-01
MO Center= 7.5D-02, -1.9D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.063657 2 C s 300 6.877609 11 C s
159 -5.842047 6 C s 155 -5.243815 6 C s
188 5.235250 7 O s 97 -4.478417 4 C s
162 4.463026 6 C pz 213 -4.038761 8 C s
130 -3.009776 5 C s 75 -2.953759 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802017D-01
MO Center= -5.0D-01, 9.5D-01, 6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.624470 3 C s 43 -15.840596 2 C s
159 13.066747 6 C s 130 -10.448930 5 C s
39 -7.433399 2 C s 101 -7.204358 4 C s
14 5.354543 1 O s 126 5.205426 5 C s
74 4.992549 3 C py 188 -4.908808 7 O s
Vector 114 Occ=0.000000D+00 E= 4.844095D-01
MO Center= 1.2D-01, 6.3D-01, -1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.862543 2 C s 219 -4.462180 8 C py
300 4.235588 11 C s 126 4.214407 5 C s
97 -3.943099 4 C s 75 -3.761922 3 C pz
271 -3.379683 10 C s 275 -3.094371 10 C s
159 -3.054669 6 C s 130 -2.905265 5 C s
Vector 115 Occ=0.000000D+00 E= 5.044001D-01
MO Center= -2.2D-01, 9.7D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.608501 4 C s 75 12.454996 3 C pz
130 12.061525 5 C s 43 -9.732948 2 C s
126 -8.273247 5 C s 159 8.154963 6 C s
73 -7.889972 3 C px 132 7.304931 5 C py
300 6.943371 11 C s 72 -6.055177 3 C s
center of mass
--------------
x = 0.06222869 y = 0.06931892 z = 0.08796254
moments of inertia (a.u.)
------------------
2950.889903595302 382.331104604472 677.058463268640
382.331104604472 1630.545043811300 -893.205750325608
677.058463268640 -893.205750325608 2143.246013514009
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.633204 -2.669079 -2.669079 5.971362
1 0 1 0 -0.868035 -0.682305 -0.682305 0.496575
1 0 0 1 -1.521487 -1.901072 -1.901072 2.280657
2 2 0 0 -47.708586 -136.159216 -136.159216 224.609846
2 1 1 0 5.479013 98.419539 98.419539 -191.360065
2 1 0 1 -1.870474 181.249777 181.249777 -364.370029
2 0 2 0 -51.886789 -500.338912 -500.338912 948.791034
2 0 1 1 -6.298348 -239.387074 -239.387074 472.475799
2 0 0 2 -46.161922 -355.482512 -355.482512 664.803102
Line search:
step= 1.00 grad=-4.4D-06 hess= 1.4D-06 energy= -535.491378 mode=accept
new step= 1.00 predicted energy= -535.491378
--------
Step 28
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33669938 2.73746040 2.50980722
2 C 6.0000 -1.22347348 1.55720439 2.26033342
3 C 6.0000 -0.52178189 1.00488232 1.08886923
4 C 6.0000 0.08702729 1.84178955 0.14980614
5 C 6.0000 0.74146543 1.28070128 -0.92765481
6 C 6.0000 0.80912972 -0.10570116 -1.09933994
7 O 8.0000 1.50428074 -0.65023544 -2.14386247
8 C 6.0000 0.17762583 -0.95738433 -0.17594246
9 O 8.0000 0.17263143 -2.32038975 -0.20357112
10 C 6.0000 0.25322991 -3.04277336 -1.43754699
11 C 6.0000 -0.47043961 -0.37562073 0.90967852
12 H 1.0000 -1.66405572 0.79688686 2.93544947
13 H 1.0000 0.04182294 2.91254366 0.28375140
14 H 1.0000 1.23174567 1.91451582 -1.65793986
15 H 1.0000 1.87314545 0.05713649 -2.68179423
16 H 1.0000 0.02529872 -4.07209632 -1.17491474
17 H 1.0000 1.24413767 -2.98293047 -1.87746950
18 H 1.0000 -0.48700883 -2.67800240 -2.15090878
19 H 1.0000 -0.94357838 -1.03854720 1.62249036
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3558463356
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.9713621181 0.4965745108 2.2806571576
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28479E-07
Largest S eigenvalue : 8.43132E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.28D-07 1.60D-06 3.53D-06 6.03D-06 8.43D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1596.8
Time prior to 1st pass: 1596.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913778548 -1.12D+03 2.78D-06 3.33D-07 1601.8
d= 0,ls=0.0,diis 2 -535.4913777325 1.22D-07 1.86D-06 1.31D-06 1606.7
Total DFT energy = -535.491377732484
One electron energy = -1881.046219675387
Coulomb energy = 836.437125553092
Exchange-Corr. energy = -72.238129945823
Nuclear repulsion energy = 581.355846335634
Numeric. integr. density = 79.999990493882
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019335D+01
MO Center= -2.8D-01, 1.3D+00, 7.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.437936 3 C s 88 -0.355056 4 C s
60 0.350707 3 C s 89 -0.284385 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097656D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467232 7 O s 184 0.320048 7 O s
238 0.182074 9 O s 176 -0.158555 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070967D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469960 9 O s 242 0.325593 9 O s
180 -0.200352 7 O s 184 -0.162936 7 O s
213 0.158458 8 C s 234 -0.158698 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046815D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483221 1 O s 10 0.315305 1 O s
35 0.215127 2 C s 2 -0.164865 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780810D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221770 3 C s 296 0.216799 11 C s
93 0.209613 4 C s 122 0.198416 5 C s
151 0.173775 6 C s 209 0.172687 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804689D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260603 8 C s 93 0.237020 4 C s
122 0.201623 5 C s 267 0.192723 10 C s
296 -0.176686 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783979D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270503 3 C s 151 -0.249667 6 C s
122 -0.211275 5 C s 296 0.176565 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111574D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332260 10 C s 93 -0.170254 4 C s
151 0.156898 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672025D-01
MO Center= 6.9D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218309 11 C s 35 0.201517 2 C s
151 0.174388 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445825D-01
MO Center= 8.0D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229573 4 C s 35 -0.188921 2 C s
122 -0.188112 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805179D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223947 2 C s 209 0.171743 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745991D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.193884 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343058D-01
MO Center= -9.2D-02, 8.5D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121654 9 O py 38 0.120193 2 C pz
321 0.111001 12 H s 96 -0.109528 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088144D-01
MO Center= -1.3D-02, -5.1D-01, 5.5D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163235 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911841D-01
MO Center= -7.9D-02, 6.0D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192358 3 C s 130 -0.155070 5 C s
Vector 26 Occ=2.000000D+00 E=-4.814869D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181227 9 O px 268 0.180466 10 C px
243 0.156716 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594688D-01
MO Center= -3.8D-02, 7.0D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139143 6 C s 299 0.137653 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.502271D-01
MO Center= -1.1D-01, 3.8D-01, 3.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.126925 7 O py 298 0.119941 11 C py
8 0.117633 1 O py 391 -0.116020 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449026D-01
MO Center= 4.5D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.141035 10 C py
Vector 30 Occ=2.000000D+00 E=-4.343795D-01
MO Center= 4.7D-01, -3.5D-01, -7.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.191962 7 O px 185 0.167877 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216194D-01
MO Center= -7.7D-02, 1.2D-01, 2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190450 1 O py 72 -0.178894 3 C s
182 -0.164075 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065888D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219010 1 O px 36 0.188034 2 C px
11 0.181878 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957649D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194200 7 O py 186 0.160030 7 O py
96 -0.150904 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857745D-01
MO Center= 5.0D-03, 2.3D-01, 1.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183396 4 C py 66 -0.154530 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702240D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146836 7 O px 185 0.136388 7 O px
239 -0.132475 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437985D-01
MO Center= 1.2D-01, -6.3D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189125 9 O pz 245 0.175239 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.265048D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252715 9 O px 243 0.238833 9 O px
235 0.174058 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661209D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188966 5 C px 297 -0.178682 11 C px
127 0.167394 5 C px 301 -0.156312 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620232D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.324999 1 O pz 13 0.302734 1 O pz
5 0.225030 1 O pz 43 0.204435 2 C s
7 -0.180172 1 O px 11 -0.167929 1 O px
322 -0.164625 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358940D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207351 9 O px 243 0.203616 9 O px
210 -0.162087 8 C px 214 -0.157320 8 C px
Vector 41 Occ=0.000000D+00 E=-6.740161D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274248 2 C px 156 0.208832 6 C px
11 -0.201508 1 O px 36 0.202285 2 C px
102 -0.187715 4 C px 7 -0.186117 1 O px
73 0.186471 3 C px 42 0.167155 2 C pz
152 0.156465 6 C px 158 0.153022 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.007973D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.531251 8 C py 305 -0.477559 11 C px
275 0.470400 10 C s 131 -0.421425 5 C px
220 0.422901 8 C pz 102 0.344206 4 C px
218 0.343413 8 C px 133 -0.313518 5 C pz
307 -0.314007 11 C pz 127 -0.280084 5 C px
Vector 43 Occ=0.000000D+00 E=-2.470563D-02
MO Center= 1.9D+00, 4.3D-01, -3.0D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.719630 14 H s 275 -1.539807 10 C s
43 -1.095423 2 C s 353 1.088806 15 H s
133 1.073925 5 C pz 75 0.912051 3 C pz
131 -0.783742 5 C px 219 -0.689033 8 C py
383 0.568939 18 H s 132 -0.564980 5 C py
Vector 44 Occ=0.000000D+00 E=-3.150629D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.212566 10 C s 43 1.841806 2 C s
393 -1.616001 19 H s 383 -1.487442 18 H s
130 -1.385095 5 C s 363 -1.386618 16 H s
343 1.119250 14 H s 75 -1.077497 3 C pz
306 -1.051110 11 C py 307 1.048647 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.509160D-03
MO Center= -3.4D-01, 5.7D-01, 7.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.510553 3 C s 343 -2.391792 14 H s
43 2.347398 2 C s 133 -2.064289 5 C pz
393 -1.996908 19 H s 323 -1.956323 12 H s
75 -1.691560 3 C pz 130 -1.423171 5 C s
306 -1.373168 11 C py 131 1.356472 5 C px
Vector 46 Occ=0.000000D+00 E= 1.492239D-02
MO Center= -5.8D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.258601 5 C s 275 2.231008 10 C s
333 -2.209009 13 H s 393 2.088065 19 H s
43 -1.901505 2 C s 343 -1.681823 14 H s
72 -1.623363 3 C s 306 1.558630 11 C py
103 1.476313 4 C py 383 -1.241412 18 H s
Vector 47 Occ=0.000000D+00 E= 2.313727D-02
MO Center= -1.4D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.535304 3 C s 130 -2.444092 5 C s
383 -2.382418 18 H s 363 2.181692 16 H s
275 -1.736665 10 C s 373 1.541182 17 H s
219 -1.234135 8 C py 75 -1.174044 3 C pz
102 0.968412 4 C px 104 -0.918108 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.731191D-02
MO Center= -3.0D-01, -1.5D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.494578 3 C s 130 -5.280047 5 C s
323 2.885230 12 H s 43 -2.459879 2 C s
104 -2.457765 4 C pz 101 -2.181210 4 C s
162 1.812164 6 C pz 393 -1.813752 19 H s
74 1.420788 3 C py 159 1.410738 6 C s
Vector 49 Occ=0.000000D+00 E= 2.929918D-02
MO Center= 1.7D-01, -8.7D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.136921 5 C s 43 2.997504 2 C s
363 2.951602 16 H s 333 -2.727055 13 H s
103 2.703717 4 C py 275 2.585687 10 C s
159 -2.342871 6 C s 277 1.904206 10 C py
393 1.813779 19 H s 75 -1.781437 3 C pz
Vector 50 Occ=0.000000D+00 E= 3.754178D-02
MO Center= -6.8D-02, -6.5D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.232267 2 C s 159 -2.407979 6 C s
383 2.373127 18 H s 75 -2.026177 3 C pz
373 -1.964471 17 H s 333 -1.774542 13 H s
72 -1.597220 3 C s 101 1.496836 4 C s
132 -1.252500 5 C py 103 1.238358 4 C py
Vector 51 Occ=0.000000D+00 E= 4.848000D-02
MO Center= -7.5D-02, -2.4D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.050866 3 C s 343 -3.566686 14 H s
393 -3.451324 19 H s 130 -3.286806 5 C s
363 3.173389 16 H s 373 -2.782787 17 H s
333 2.688289 13 H s 133 -2.461237 5 C pz
307 2.111949 11 C pz 103 -2.008680 4 C py
Vector 52 Occ=0.000000D+00 E= 5.663707D-02
MO Center= 1.0D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.098452 14 H s 333 -4.239205 13 H s
132 -3.696449 5 C py 219 -3.008130 8 C py
101 2.726452 4 C s 103 2.718585 4 C py
393 -2.697151 19 H s 323 2.648277 12 H s
74 -2.209392 3 C py 353 -2.161230 15 H s
Vector 53 Occ=0.000000D+00 E= 6.022905D-02
MO Center= -3.9D-03, 3.7D-01, 8.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.840710 3 C s 130 -4.519360 5 C s
343 3.219637 14 H s 393 -2.957631 19 H s
333 -2.405935 13 H s 104 -2.357831 4 C pz
323 2.224775 12 H s 73 2.137171 3 C px
103 2.021949 4 C py 373 2.027312 17 H s
Vector 54 Occ=0.000000D+00 E= 6.684413D-02
MO Center= 5.4D-01, -5.8D-02, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.148089 3 C s 43 -8.085952 2 C s
130 -6.121343 5 C s 101 -5.785243 4 C s
159 5.690209 6 C s 74 3.613791 3 C py
161 2.416166 6 C py 275 2.253334 10 C s
73 -1.983316 3 C px 46 1.832711 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.102172D-02
MO Center= -8.3D-01, 3.9D-02, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.687968 3 C s 130 -8.549085 5 C s
101 -3.569913 4 C s 43 -3.347136 2 C s
104 -2.868170 4 C pz 75 -2.728344 3 C pz
159 2.484327 6 C s 307 2.396161 11 C pz
393 -2.348639 19 H s 74 2.254771 3 C py
Vector 56 Occ=0.000000D+00 E= 8.436109D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.897355 2 C s 75 -10.878775 3 C pz
159 -9.319367 6 C s 133 -8.506358 5 C pz
73 6.891676 3 C px 101 6.061181 4 C s
343 -5.639494 14 H s 131 5.487332 5 C px
130 -4.977680 5 C s 161 -4.397074 6 C py
Vector 57 Occ=0.000000D+00 E= 8.665496D-02
MO Center= -4.5D-02, 9.8D-01, 4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.996019 2 C s 159 -9.011459 6 C s
101 6.590025 4 C s 75 -5.647568 3 C pz
72 -4.762979 3 C s 74 -4.009952 3 C py
132 -3.923837 5 C py 333 -3.932147 13 H s
133 -3.565031 5 C pz 73 3.036708 3 C px
Vector 58 Occ=0.000000D+00 E= 9.599532D-02
MO Center= -2.6D-01, -9.0D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.870163 2 C s 219 6.600318 8 C py
306 -4.257768 11 C py 275 3.989896 10 C s
75 -3.744646 3 C pz 373 3.597886 17 H s
133 -3.432101 5 C pz 383 -3.241872 18 H s
393 -3.176854 19 H s 130 -2.963774 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010641D-01
MO Center= 3.6D-01, -3.9D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.539438 2 C s 219 5.191520 8 C py
159 -3.274658 6 C s 275 3.002404 10 C s
306 -3.008916 11 C py 131 2.925205 5 C px
343 -2.870663 14 H s 160 -2.843205 6 C px
133 -2.600110 5 C pz 75 -2.345466 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.053706D-01
MO Center= -1.4D-01, -6.1D-01, -4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.030085 2 C s 75 -9.394857 3 C pz
159 -9.095141 6 C s 133 -7.397176 5 C pz
275 -7.292393 10 C s 393 -6.508822 19 H s
130 -6.050443 5 C s 73 5.671444 3 C px
162 5.144306 6 C pz 101 5.074758 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122873D-01
MO Center= 5.8D-01, 1.1D+00, -7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.011863 2 C s 72 -13.682114 3 C s
159 -12.595347 6 C s 132 -6.262845 5 C py
343 5.790572 14 H s 101 5.504962 4 C s
46 -4.706712 2 C pz 75 -4.560161 3 C pz
74 -4.305852 3 C py 161 -4.040952 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142602D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 8.806984 10 C s 72 8.754957 3 C s
307 6.283596 11 C pz 393 -6.251737 19 H s
130 -5.450252 5 C s 306 -4.792035 11 C py
305 -4.421151 11 C px 323 -3.749769 12 H s
75 -3.471257 3 C pz 74 2.965479 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188913D-01
MO Center= 3.9D-01, 5.9D-01, -6.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.243481 3 C s 130 -10.505156 5 C s
159 7.480459 6 C s 275 6.634324 10 C s
43 -6.207534 2 C s 101 -5.764452 4 C s
74 5.640968 3 C py 104 -3.937166 4 C pz
103 3.506694 4 C py 343 -3.373152 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260282D-01
MO Center= 8.9D-03, -1.8D+00, -5.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.946906 3 C s 130 -14.676650 5 C s
43 -14.212038 2 C s 275 -12.439522 10 C s
159 11.762512 6 C s 219 -8.535766 8 C py
101 -7.170507 4 C s 162 5.851603 6 C pz
74 5.596697 3 C py 307 5.021187 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280220D-01
MO Center= -3.0D-01, -8.7D-01, -3.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.152177 2 C s 159 -9.672883 6 C s
72 -6.985045 3 C s 275 -5.454602 10 C s
101 5.347271 4 C s 75 -4.792090 3 C pz
219 4.424629 8 C py 73 4.262712 3 C px
306 -4.212156 11 C py 161 -3.908073 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314916D-01
MO Center= -2.1D-01, 3.4D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.408348 3 C s 130 -6.286160 5 C s
43 4.700898 2 C s 323 -3.940950 12 H s
104 -3.734479 4 C pz 219 3.409939 8 C py
363 3.426982 16 H s 74 3.195925 3 C py
277 2.909154 10 C py 131 2.648151 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395582D-01
MO Center= -4.7D-02, -8.5D-01, 7.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.184918 16 H s 277 3.944564 10 C py
373 -3.446006 17 H s 275 2.980309 10 C s
43 -2.565384 2 C s 305 -2.468327 11 C px
306 2.319679 11 C py 72 2.291477 3 C s
162 2.015623 6 C pz 130 -1.997643 5 C s
Vector 68 Occ=0.000000D+00 E= 1.406045D-01
MO Center= -5.4D-01, -5.0D-01, 4.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.737617 3 C s 43 -13.302273 2 C s
159 11.886418 6 C s 101 -7.411301 4 C s
74 6.779243 3 C py 130 -6.317437 5 C s
75 5.615493 3 C pz 46 5.347767 2 C pz
161 4.316962 6 C py 220 4.220317 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.455151D-01
MO Center= -5.1D-01, 3.3D-01, 5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.043564 2 C s 159 -10.462483 6 C s
132 -8.377689 5 C py 73 7.812375 3 C px
104 -7.554969 4 C pz 75 -7.281121 3 C pz
130 -7.149085 5 C s 46 -6.796117 2 C pz
101 6.095664 4 C s 323 6.105216 12 H s
Vector 70 Occ=0.000000D+00 E= 1.492275D-01
MO Center= -2.9D-01, 2.1D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.752308 3 C s 130 -6.790134 5 C s
104 -5.621590 4 C pz 275 -5.018803 10 C s
323 4.935156 12 H s 103 -4.621182 4 C py
101 -4.519555 4 C s 159 4.375763 6 C s
102 4.236984 4 C px 393 -3.836870 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504655D-01
MO Center= 4.8D-01, 1.3D+00, -5.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.370779 2 C s 159 -9.581217 6 C s
103 8.923542 4 C py 333 -8.692362 13 H s
132 -8.591856 5 C py 75 -7.892386 3 C pz
101 7.627793 4 C s 130 -6.535878 5 C s
102 5.856345 4 C px 343 5.660214 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601877D-01
MO Center= 5.6D-02, 5.6D-01, -1.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.408696 14 H s 132 -7.132152 5 C py
72 -6.390964 3 C s 162 -5.904929 6 C pz
133 5.743787 5 C pz 220 4.520805 8 C pz
103 4.469536 4 C py 333 -3.794919 13 H s
43 3.478357 2 C s 353 -3.070678 15 H s
Vector 73 Occ=0.000000D+00 E= 1.639952D-01
MO Center= 4.1D-01, 1.4D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.580280 3 C s 43 -18.795872 2 C s
130 -17.407470 5 C s 159 16.106020 6 C s
101 -13.850448 4 C s 74 8.893606 3 C py
75 7.784988 3 C pz 104 -6.673427 4 C pz
161 5.268559 6 C py 219 4.255540 8 C py
Vector 74 Occ=0.000000D+00 E= 1.641839D-01
MO Center= -4.1D-01, -1.4D+00, 4.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.258558 3 C s 130 -18.293609 5 C s
393 -9.839402 19 H s 104 -9.020383 4 C pz
75 -8.128798 3 C pz 102 7.271850 4 C px
307 6.753253 11 C pz 323 6.255985 12 H s
74 5.999682 3 C py 363 5.328801 16 H s
Vector 75 Occ=0.000000D+00 E= 1.708717D-01
MO Center= 3.5D-01, -5.8D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.874317 3 C s 103 5.192841 4 C py
130 -4.977316 5 C s 43 -4.510424 2 C s
333 -4.369631 13 H s 306 3.809467 11 C py
343 3.533067 14 H s 307 3.414993 11 C pz
132 -3.189195 5 C py 45 2.932949 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809665D-01
MO Center= -4.6D-01, 5.1D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.863009 2 C s 130 -10.334298 5 C s
72 7.340314 3 C s 75 -7.170920 3 C pz
133 -6.350392 5 C pz 102 6.301745 4 C px
104 -5.669303 4 C pz 333 5.633262 13 H s
159 -5.559564 6 C s 103 -4.696677 4 C py
Vector 77 Occ=0.000000D+00 E= 1.825988D-01
MO Center= 5.4D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.186604 5 C s 43 -17.711160 2 C s
104 14.706904 4 C pz 72 -13.617268 3 C s
75 11.659932 3 C pz 159 9.535002 6 C s
132 8.410894 5 C py 73 -7.714077 3 C px
102 -7.289608 4 C px 131 -6.444746 5 C px
Vector 78 Occ=0.000000D+00 E= 1.926989D-01
MO Center= 1.7D-01, 1.5D-01, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.764021 2 C s 72 -16.870798 3 C s
159 -15.049652 6 C s 101 8.976698 4 C s
46 -6.000645 2 C pz 73 5.502455 3 C px
131 5.103589 5 C px 104 -4.595542 4 C pz
74 -4.438141 3 C py 306 -4.265106 11 C py
Vector 79 Occ=0.000000D+00 E= 1.977960D-01
MO Center= -8.4D-02, 7.6D-03, 9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.521581 2 C s 159 -10.658950 6 C s
75 -10.570503 3 C pz 73 10.061270 3 C px
130 -9.561513 5 C s 161 -8.113117 6 C py
131 7.367992 5 C px 306 -6.639141 11 C py
133 -6.385460 5 C pz 104 -5.314097 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.025020D-01
MO Center= 2.5D-01, 8.5D-02, -2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.859139 3 C s 130 -38.115044 5 C s
104 -17.163223 4 C pz 101 -13.981315 4 C s
74 11.393041 3 C py 102 9.984060 4 C px
159 9.703323 6 C s 43 -7.710192 2 C s
161 6.508033 6 C py 75 -6.028048 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072619D-01
MO Center= 5.5D-01, -9.2D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.074662 3 C s 130 -31.293383 5 C s
133 -14.341985 5 C pz 219 13.561545 8 C py
74 12.587893 3 C py 75 -12.586651 3 C pz
162 10.507535 6 C pz 104 -10.288220 4 C pz
101 -9.829762 4 C s 275 9.360991 10 C s
Vector 82 Occ=0.000000D+00 E= 2.239222D-01
MO Center= -2.7D-01, -3.9D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.441454 2 C s 159 -16.441793 6 C s
72 -11.483806 3 C s 132 -10.150672 5 C py
219 -8.708200 8 C py 104 -8.647997 4 C pz
46 -7.627582 2 C pz 162 6.144801 6 C pz
101 6.094981 4 C s 102 5.879944 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350044D-01
MO Center= 4.1D-01, -4.2D-01, 1.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.805201 3 C s 219 -12.394042 8 C py
275 -11.373502 10 C s 130 -9.350789 5 C s
73 6.835566 3 C px 220 -5.697096 8 C pz
104 -5.144195 4 C pz 75 -4.758454 3 C pz
213 4.452809 8 C s 217 4.305465 8 C s
Vector 84 Occ=0.000000D+00 E= 2.410428D-01
MO Center= 3.9D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.228439 5 C s 72 47.475757 3 C s
104 -26.347878 4 C pz 75 -24.136963 3 C pz
43 18.982019 2 C s 102 18.532384 4 C px
133 -15.780829 5 C pz 132 -14.169262 5 C py
73 12.703435 3 C px 103 11.434925 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461388D-01
MO Center= 6.4D-02, -1.0D-01, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.430223 3 C s 130 -14.860143 5 C s
101 -14.410418 4 C s 159 13.030113 6 C s
43 -11.951007 2 C s 275 11.419212 10 C s
74 9.834608 3 C py 219 8.502911 8 C py
104 -7.501061 4 C pz 75 7.306734 3 C pz
Vector 86 Occ=0.000000D+00 E= 2.520062D-01
MO Center= 4.7D-01, -4.6D-02, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.693361 5 C s 72 -21.456035 3 C s
104 12.041241 4 C pz 75 11.712596 3 C pz
73 -10.862491 3 C px 132 10.863109 5 C py
219 10.440698 8 C py 43 -9.882667 2 C s
306 -7.109069 11 C py 133 6.891353 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.575617D-01
MO Center= 2.4D-01, 2.5D-01, 4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.322841 3 C s 130 -18.135654 5 C s
104 -11.460501 4 C pz 219 10.738693 8 C py
306 -8.443102 11 C py 101 -7.545139 4 C s
74 7.376724 3 C py 393 -5.848028 19 H s
275 4.651837 10 C s 102 4.623702 4 C px
Vector 88 Occ=0.000000D+00 E= 2.617365D-01
MO Center= 1.6D-01, 6.7D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.478580 2 C s 72 -44.312984 3 C s
159 -40.602890 6 C s 101 25.721897 4 C s
75 -20.258146 3 C pz 74 -16.286211 3 C py
161 -14.998159 6 C py 73 12.378087 3 C px
130 11.134446 5 C s 162 -10.691063 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670775D-01
MO Center= -3.5D-01, 1.5D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.302524 2 C s 159 -39.185401 6 C s
72 -26.364109 3 C s 75 -25.231375 3 C pz
101 22.678531 4 C s 132 -18.428043 5 C py
73 14.882435 3 C px 275 10.441627 10 C s
104 -9.659773 4 C pz 74 -9.549034 3 C py
Vector 90 Occ=0.000000D+00 E= 2.725886D-01
MO Center= -3.0D-01, 5.4D-01, 7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.539108 3 C s 130 -15.073465 5 C s
43 -9.680508 2 C s 275 7.499134 10 C s
133 -7.306195 5 C pz 307 7.212247 11 C pz
101 -7.149984 4 C s 162 7.068678 6 C pz
159 6.827190 6 C s 74 5.410176 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771155D-01
MO Center= 7.6D-01, 7.8D-02, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.873120 2 C s 159 -29.742872 6 C s
75 -23.294793 3 C pz 133 -16.562198 5 C pz
73 14.272229 3 C px 130 -13.941139 5 C s
101 13.603471 4 C s 104 -12.021106 4 C pz
131 10.299181 5 C px 161 -8.848903 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872835D-01
MO Center= -3.2D-02, -3.0D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.946154 3 C s 130 -25.250584 5 C s
275 -17.682360 10 C s 104 -14.179622 4 C pz
219 -10.063977 8 C py 102 8.936667 4 C px
132 -8.191674 5 C py 75 -7.232677 3 C pz
133 -6.401793 5 C pz 307 6.336686 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901784D-01
MO Center= -1.5D-01, 3.4D-01, 7.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.765800 2 C s 130 -19.644314 5 C s
75 -15.130034 3 C pz 72 14.060761 3 C s
275 -13.467023 10 C s 132 -12.331089 5 C py
104 -12.069522 4 C pz 159 -10.367751 6 C s
73 9.322681 3 C px 102 7.624621 4 C px
Vector 94 Occ=0.000000D+00 E= 2.934324D-01
MO Center= -1.7D-02, 7.7D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 10.240973 11 C pz 219 -10.135339 8 C py
220 -10.027539 8 C pz 72 9.922348 3 C s
75 -9.970329 3 C pz 130 -8.143541 5 C s
133 -7.394678 5 C pz 162 5.901183 6 C pz
73 5.758245 3 C px 103 -5.452385 4 C py
Vector 95 Occ=0.000000D+00 E= 3.044725D-01
MO Center= -3.4D-02, 6.4D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.467237 5 C s 43 -28.657709 2 C s
72 -26.533524 3 C s 104 25.769078 4 C pz
75 22.853891 3 C pz 132 21.483582 5 C py
159 16.869639 6 C s 102 -16.419604 4 C px
73 -13.726544 3 C px 46 9.625554 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135516D-01
MO Center= -3.0D-01, -1.3D+00, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.578898 3 C s 130 -12.545564 5 C s
43 -11.684580 2 C s 159 9.916806 6 C s
101 -8.425485 4 C s 74 7.319866 3 C py
275 5.604821 10 C s 161 4.970119 6 C py
160 -3.804153 6 C px 104 -3.723541 4 C pz
Vector 97 Occ=0.000000D+00 E= 3.231917D-01
MO Center= -5.8D-02, -4.5D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.632941 3 C s 130 -32.198900 5 C s
43 -21.940408 2 C s 159 20.222499 6 C s
101 -17.484622 4 C s 104 -14.581048 4 C pz
74 13.316512 3 C py 161 9.903898 6 C py
102 9.287044 4 C px 219 -6.564242 8 C py
Vector 98 Occ=0.000000D+00 E= 3.288413D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.154542 3 C s 130 -32.458287 5 C s
43 16.895409 2 C s 104 -15.810786 4 C pz
133 -13.332075 5 C pz 75 -13.169874 3 C pz
74 12.818506 3 C py 102 9.928968 4 C px
73 8.150594 3 C px 188 8.010024 7 O s
Vector 99 Occ=0.000000D+00 E= 3.389245D-01
MO Center= 4.0D-01, -5.3D-03, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.341605 5 C s 72 -7.447632 3 C s
246 -6.008281 9 O s 161 -5.682122 6 C py
132 5.603704 5 C py 343 -5.370153 14 H s
104 5.198554 4 C pz 101 5.156574 4 C s
126 5.092672 5 C s 219 5.077555 8 C py
Vector 100 Occ=0.000000D+00 E= 3.484824D-01
MO Center= 4.5D-01, -3.9D-01, -9.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.301443 2 C s 159 -17.043958 6 C s
72 -16.527168 3 C s 74 -13.513663 3 C py
219 -11.738856 8 C py 132 -10.665942 5 C py
101 10.444921 4 C s 306 9.676151 11 C py
75 -6.316840 3 C pz 103 5.691107 4 C py
Vector 101 Occ=0.000000D+00 E= 3.577502D-01
MO Center= 5.7D-01, -1.9D-01, 5.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.679814 2 C s 72 -18.781995 3 C s
159 -16.719672 6 C s 103 -12.002037 4 C py
75 -11.153984 3 C pz 161 -9.977993 6 C py
101 9.880510 4 C s 246 -8.514422 9 O s
393 -7.774821 19 H s 73 7.207081 3 C px
Vector 102 Occ=0.000000D+00 E= 3.595710D-01
MO Center= -4.4D-01, 8.7D-02, 8.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.663721 3 C s 130 -23.427886 5 C s
159 22.136136 6 C s 43 -19.459534 2 C s
74 18.526699 3 C py 101 -16.337899 4 C s
306 -10.080857 11 C py 104 -8.414731 4 C pz
275 7.868149 10 C s 46 6.352257 2 C pz
Vector 103 Occ=0.000000D+00 E= 3.633993D-01
MO Center= 1.2D-01, 6.3D-03, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.360085 2 C s 130 -11.732131 5 C s
104 -9.391373 4 C pz 159 -8.250323 6 C s
132 -7.883667 5 C py 75 -7.778870 3 C pz
102 6.130959 4 C px 103 5.052781 4 C py
72 4.890922 3 C s 73 4.554815 3 C px
Vector 104 Occ=0.000000D+00 E= 3.663274D-01
MO Center= -4.0D-02, 1.6D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.067237 2 C s 159 -20.557713 6 C s
75 -12.555448 3 C pz 162 -9.920981 6 C pz
104 -9.647587 4 C pz 72 -9.017381 3 C s
101 8.305614 4 C s 130 -8.299320 5 C s
73 7.865624 3 C px 161 -7.855009 6 C py
Vector 105 Occ=0.000000D+00 E= 3.813473D-01
MO Center= 8.7D-02, 1.0D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.082669 3 C s 130 -22.122944 5 C s
43 10.154488 2 C s 104 -9.052406 4 C pz
132 -8.133465 5 C py 74 8.005736 3 C py
75 -7.463423 3 C pz 188 7.234222 7 O s
102 6.031008 4 C px 14 -5.952153 1 O s
Vector 106 Occ=0.000000D+00 E= 3.864498D-01
MO Center= -2.8D-01, 2.6D-01, 7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.438426 3 C s 130 -10.363652 5 C s
104 -5.605023 4 C pz 68 4.872906 3 C s
103 4.069977 4 C py 75 -3.855919 3 C pz
102 3.542107 4 C px 300 -3.377187 11 C s
275 -3.172765 10 C s 97 2.920633 4 C s
Vector 107 Occ=0.000000D+00 E= 3.930290D-01
MO Center= 3.4D-01, -4.2D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.362236 3 C s 159 23.267187 6 C s
43 -23.049947 2 C s 101 -16.178505 4 C s
130 -14.221390 5 C s 74 13.478798 3 C py
219 9.559685 8 C py 275 9.510685 10 C s
75 8.553720 3 C pz 306 -6.977188 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291346D-01
MO Center= -2.2D-01, -5.7D-01, -2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.933548 5 C s 72 -12.047016 3 C s
75 11.955626 3 C pz 43 -10.812865 2 C s
104 8.251854 4 C pz 159 8.205800 6 C s
73 -7.306654 3 C px 133 6.648569 5 C pz
300 6.193803 11 C s 102 -5.404626 4 C px
Vector 109 Occ=0.000000D+00 E= 4.386524D-01
MO Center= -3.4D-02, -8.2D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.007089 2 C s 159 -7.169339 6 C s
72 -6.441415 3 C s 306 -4.866205 11 C py
300 4.662517 11 C s 39 -4.586815 2 C s
75 -4.080679 3 C pz 219 3.842113 8 C py
188 3.527126 7 O s 352 -3.316381 15 H s
Vector 110 Occ=0.000000D+00 E= 4.481211D-01
MO Center= 3.2D-01, -1.5D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.479703 2 C s 159 -28.438000 6 C s
75 -21.076003 3 C pz 101 15.364981 4 C s
72 -13.745665 3 C s 73 12.503255 3 C px
74 -10.206066 3 C py 188 9.037576 7 O s
132 -8.799150 5 C py 133 -8.460982 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606341D-01
MO Center= 4.5D-02, 1.2D+00, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.195266 5 C s 72 -11.883467 3 C s
75 7.728726 3 C pz 104 5.893079 4 C pz
132 4.803583 5 C py 43 -4.775523 2 C s
73 -4.665174 3 C px 213 4.662124 8 C s
14 -4.471556 1 O s 219 -4.208344 8 C py
Vector 112 Occ=0.000000D+00 E= 4.663716D-01
MO Center= 7.5D-02, -1.9D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.064497 2 C s 300 6.877640 11 C s
159 -5.842451 6 C s 155 -5.242779 6 C s
188 5.233848 7 O s 97 -4.478657 4 C s
162 4.461599 6 C pz 213 -4.035524 8 C s
130 -3.006989 5 C s 75 -2.953304 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802034D-01
MO Center= -5.0D-01, 9.5D-01, 6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.621613 3 C s 43 -15.838067 2 C s
159 13.064554 6 C s 130 -10.449638 5 C s
39 -7.433380 2 C s 101 -7.204140 4 C s
14 5.354704 1 O s 126 5.205157 5 C s
74 4.991281 3 C py 188 -4.908176 7 O s
Vector 114 Occ=0.000000D+00 E= 4.844014D-01
MO Center= 1.2D-01, 6.3D-01, -1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.861676 2 C s 219 -4.464356 8 C py
126 4.218446 5 C s 300 4.235001 11 C s
97 -3.948095 4 C s 75 -3.765837 3 C pz
271 -3.378120 10 C s 275 -3.094663 10 C s
159 -3.053372 6 C s 130 -2.915018 5 C s
Vector 115 Occ=0.000000D+00 E= 5.043965D-01
MO Center= -2.2D-01, 9.7D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.607246 4 C s 75 12.455555 3 C pz
130 12.057478 5 C s 43 -9.737026 2 C s
126 -8.270119 5 C s 159 8.158557 6 C s
73 -7.890151 3 C px 132 7.304757 5 C py
300 6.945742 11 C s 72 -6.047218 3 C s
center of mass
--------------
x = 0.06222869 y = 0.06931892 z = 0.08796254
moments of inertia (a.u.)
------------------
2950.889903595302 382.331104604472 677.058463268640
382.331104604472 1630.545043811300 -893.205750325608
677.058463268640 -893.205750325608 2143.246013514009
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.632533 -2.669415 -2.669415 5.971362
1 0 1 0 -0.868156 -0.682365 -0.682365 0.496575
1 0 0 1 -1.520519 -1.900588 -1.900588 2.280657
2 2 0 0 -47.708686 -136.159266 -136.159266 224.609846
2 1 1 0 5.478306 98.419186 98.419186 -191.360065
2 1 0 1 -1.870620 181.249704 181.249704 -364.370029
2 0 2 0 -51.884938 -500.337986 -500.337986 948.791034
2 0 1 1 -6.297539 -239.386669 -239.386669 472.475799
2 0 0 2 -46.161496 -355.482299 -355.482299 664.803102
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.525996 5.173050 4.742848 0.000011 0.000015 0.000011
2 C -2.312030 2.942690 4.271411 0.000015 -0.000022 -0.000000
3 C -0.986025 1.898952 2.057664 -0.000133 0.000003 -0.000089
4 C 0.164458 3.480478 0.283093 -0.000043 0.000030 -0.000022
5 C 1.401166 2.420174 -1.753013 0.000083 -0.000014 0.000067
6 C 1.529033 -0.199746 -2.077451 -0.000600 0.000019 -0.000350
7 O 2.842678 -1.228767 -4.051313 -0.000022 0.000008 -0.000049
8 C 0.335664 -1.809194 -0.332483 0.001879 -0.000044 0.000415
9 O 0.326226 -4.384901 -0.384694 -0.003216 0.000055 -0.000405
10 C 0.478535 -5.750008 -2.716570 0.001538 -0.000042 0.000130
11 C -0.889002 -0.709820 1.719043 0.000435 -0.000017 0.000284
12 H -3.144609 1.505898 5.547195 -0.000016 0.000005 -0.000007
13 H 0.079034 5.503909 0.536212 -0.000006 -0.000001 -0.000000
14 H 2.327662 3.617910 -3.133052 0.000025 -0.000005 0.000004
15 H 3.539732 0.107972 -5.067856 -0.000037 0.000019 -0.000034
16 H 0.047808 -7.695146 -2.220267 0.000242 -0.000041 0.000059
17 H 2.351079 -5.636921 -3.547903 -0.000071 0.000194 -0.000122
18 H -0.920313 -5.060691 -4.064628 -0.000148 -0.000162 0.000070
19 H -1.783105 -1.962570 3.066062 0.000065 0.000001 0.000038
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.30 |
----------------------------------------
| WALL | 0.01 | 15.41 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 28 -535.49137773 -2.9D-06 0.00080 0.00013 0.00728 0.02709 1875.0
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 1.21164 0.00002
2 Stretch 2 3 1.47301 -0.00000
3 Stretch 2 12 1.10814 0.00000
4 Stretch 3 4 1.39746 -0.00000
5 Stretch 3 11 1.39303 -0.00000
6 Stretch 4 5 1.37987 0.00001
7 Stretch 4 13 1.08005 -0.00000
8 Stretch 5 6 1.39863 0.00001
9 Stretch 5 14 1.08416 0.00001
10 Stretch 6 7 1.36776 0.00002
11 Stretch 6 8 1.40600 0.00002
12 Stretch 7 15 0.96219 0.00002
13 Stretch 8 9 1.36329 0.00001
14 Stretch 8 11 1.39177 0.00001
15 Stretch 9 10 1.43214 -0.00000
16 Stretch 10 16 1.08648 0.00000
17 Stretch 10 17 1.08582 -0.00000
18 Stretch 10 18 1.09082 0.00000
19 Stretch 11 19 1.08233 -0.00000
20 Bend 1 2 3 124.99565 -0.00000
21 Bend 1 2 12 120.38155 -0.00000
22 Bend 2 3 4 121.15726 -0.00000
23 Bend 2 3 11 119.43575 -0.00001
24 Bend 3 2 12 114.62279 0.00000
25 Bend 3 4 5 119.19685 -0.00001
26 Bend 3 4 13 119.48218 0.00000
27 Bend 3 11 8 122.12346 0.00001
28 Bend 3 11 19 120.40864 -0.00001
29 Bend 4 3 11 119.40600 0.00001
30 Bend 4 5 6 121.45748 0.00001
31 Bend 4 5 14 120.18082 -0.00000
32 Bend 5 4 13 121.31991 0.00001
33 Bend 5 6 7 120.86185 -0.00003
34 Bend 5 6 8 119.87485 -0.00001
35 Bend 6 5 14 118.35526 -0.00001
36 Bend 6 7 15 109.21412 -0.00001
37 Bend 6 8 9 126.43838 0.00008
38 Bend 6 8 11 117.91937 -0.00002
39 Bend 7 6 8 119.25259 0.00003
40 Bend 8 9 10 121.43672 0.00009
41 Bend 8 11 19 117.46779 -0.00001
42 Bend 9 8 11 115.59568 -0.00006
43 Bend 9 10 16 104.93876 -0.00002
44 Bend 9 10 17 111.87913 0.00000
45 Bend 9 10 18 110.89228 0.00002
46 Bend 16 10 17 109.97444 -0.00000
47 Bend 16 10 18 109.42218 0.00001
48 Bend 17 10 18 109.62736 -0.00001
49 Torsion 1 2 3 4 0.11107 -0.00000
50 Torsion 1 2 3 11 -179.52418 -0.00001
51 Torsion 2 3 4 5 179.55574 -0.00000
52 Torsion 2 3 4 13 -0.07507 -0.00001
53 Torsion 2 3 11 8 -179.96641 -0.00000
54 Torsion 2 3 11 19 0.15722 -0.00000
55 Torsion 3 4 5 6 -0.03988 0.00001
56 Torsion 3 4 5 14 -179.10138 -0.00001
57 Torsion 3 11 8 6 0.86036 -0.00000
58 Torsion 3 11 8 9 178.53954 0.00007
59 Torsion 4 3 2 12 -179.86211 -0.00000
60 Torsion 4 3 11 8 0.39188 -0.00002
61 Torsion 4 3 11 19 -179.48448 -0.00001
62 Torsion 4 5 6 7 -177.48323 -0.00006
63 Torsion 4 5 6 8 1.31752 -0.00004
64 Torsion 5 4 3 11 -0.80890 0.00001
65 Torsion 5 6 7 15 -1.28138 -0.00001
66 Torsion 5 6 8 9 -179.08977 -0.00004
67 Torsion 5 6 8 11 -1.69166 0.00003
68 Torsion 6 5 4 13 179.58391 0.00002
69 Torsion 6 8 9 10 -29.84141 0.00080
70 Torsion 6 8 11 19 -179.25982 -0.00001
71 Torsion 7 6 5 14 1.59488 -0.00003
72 Torsion 7 6 8 9 -0.26967 -0.00002
73 Torsion 7 6 8 11 177.12843 0.00005
74 Torsion 8 6 5 14 -179.60437 -0.00001
75 Torsion 8 6 7 15 179.91050 -0.00004
76 Torsion 8 9 10 16 -168.77620 -0.00026
77 Torsion 8 9 10 17 72.00579 -0.00024
78 Torsion 8 9 10 18 -50.72766 -0.00025
79 Torsion 9 8 11 19 -1.58064 0.00006
80 Torsion 10 9 8 11 152.70778 0.00072
81 Torsion 11 3 2 12 0.50264 -0.00002
82 Torsion 11 3 4 13 179.56029 0.00001
83 Torsion 13 4 5 14 0.52242 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.2D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28604E-07
Largest S eigenvalue : 8.43006E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.57D-06 6.02D-06 8.43D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1624.5
Time prior to 1st pass: 1624.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913147307 -1.12D+03 1.21D-04 3.72D-04 1629.5
d= 0,ls=0.0,diis 2 -535.4913802953 -6.56D-05 7.61D-06 2.83D-06 1634.5
d= 0,ls=0.0,diis 3 -535.4913809307 -6.35D-07 2.25D-06 5.35D-07 1639.4
Total DFT energy = -535.491380930710
One electron energy = -1881.092077074087
Coulomb energy = 836.459898631771
Exchange-Corr. energy = -72.238228233095
Nuclear repulsion energy = 581.379025744700
Numeric. integr. density = 79.999989627829
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019331D+01
MO Center= -3.0D-01, 1.3D+00, 7.4D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.446520 3 C s 60 0.357579 3 C s
88 -0.344144 4 C s 89 -0.275645 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097680D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467082 7 O s 184 0.319998 7 O s
238 0.182332 9 O s 176 -0.158509 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070989D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469831 9 O s 242 0.325561 9 O s
180 -0.200663 7 O s 184 -0.163139 7 O s
213 0.158598 8 C s 234 -0.158659 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046770D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483205 1 O s 10 0.315304 1 O s
35 0.215133 2 C s 2 -0.164861 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780809D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221708 3 C s 296 0.216734 11 C s
93 0.209598 4 C s 122 0.198473 5 C s
151 0.173828 6 C s 209 0.172714 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804706D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260068 8 C s 93 0.236819 4 C s
122 0.202780 5 C s 267 0.192651 10 C s
296 -0.177615 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783956D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270886 3 C s 151 -0.249877 6 C s
122 -0.210146 5 C s 296 0.175693 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111841D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332493 10 C s 93 -0.170208 4 C s
151 0.156817 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671883D-01
MO Center= 6.9D-02, -7.7D-02, 9.9D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218346 11 C s 35 0.201410 2 C s
151 0.174272 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445854D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229624 4 C s 35 -0.188969 2 C s
122 -0.188018 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805146D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223898 2 C s 209 0.171597 8 C s
Vector 22 Occ=2.000000D+00 E=-5.746025D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194705 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342964D-01
MO Center= -9.2D-02, 8.5D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121701 9 O py 38 0.120301 2 C pz
321 0.111021 12 H s 96 -0.109574 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.087986D-01
MO Center= -1.5D-02, -5.1D-01, 6.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163153 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911807D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191700 3 C s 130 -0.154644 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815556D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181274 9 O px 268 0.180736 10 C px
243 0.156726 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594580D-01
MO Center= -3.6D-02, 6.8D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139171 6 C s 299 0.137800 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501483D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127972 7 O py 298 0.119590 11 C py
8 0.118595 1 O py 391 -0.115544 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449439D-01
MO Center= 4.1D-02, -7.3D-01, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.141377 10 C py 8 -0.127267 1 O py
Vector 30 Occ=2.000000D+00 E=-4.342474D-01
MO Center= 4.8D-01, -3.7D-01, -8.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193274 7 O px 185 0.168990 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216379D-01
MO Center= -8.3D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191350 1 O py 72 -0.180465 3 C s
182 -0.164452 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065656D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219179 1 O px 36 0.188472 2 C px
11 0.182032 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957836D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194065 7 O py 186 0.159849 7 O py
96 -0.150952 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857186D-01
MO Center= 5.7D-03, 2.3D-01, 1.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183560 4 C py 66 -0.154703 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703775D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146716 7 O px 185 0.136315 7 O px
239 -0.132330 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437120D-01
MO Center= 1.2D-01, -6.4D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189372 9 O pz 245 0.175586 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.266561D-01
MO Center= 2.1D-01, -1.1D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252710 9 O px 243 0.238759 9 O px
235 0.174044 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661100D-01
MO Center= 7.4D-02, 4.7D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189009 5 C px 297 -0.178866 11 C px
127 0.167362 5 C px 301 -0.156410 11 C px
Vector 39 Occ=2.000000D+00 E=-2.619798D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325258 1 O pz 13 0.302979 1 O pz
5 0.225210 1 O pz 43 0.204602 2 C s
7 -0.180058 1 O px 11 -0.167832 1 O px
322 -0.164703 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358302D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207477 9 O px 243 0.203734 9 O px
210 -0.162022 8 C px 214 -0.157503 8 C px
Vector 41 Occ=0.000000D+00 E=-6.737841D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274386 2 C px 156 0.208503 6 C px
11 -0.201660 1 O px 36 0.202422 2 C px
102 -0.188779 4 C px 7 -0.186261 1 O px
73 0.184252 3 C px 42 0.166878 2 C pz
152 0.156487 6 C px 158 0.153454 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.006047D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.526093 8 C py 305 -0.476605 11 C px
275 0.463590 10 C s 131 -0.433115 5 C px
220 0.427539 8 C pz 218 0.340608 8 C px
102 0.338203 4 C px 307 -0.316059 11 C pz
133 -0.297190 5 C pz 127 -0.280573 5 C px
Vector 43 Occ=0.000000D+00 E=-2.473412D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.717612 14 H s 275 -1.561161 10 C s
43 -1.102709 2 C s 353 1.088864 15 H s
133 1.074466 5 C pz 75 0.912120 3 C pz
131 -0.778372 5 C px 219 -0.700349 8 C py
383 0.576562 18 H s 132 -0.567740 5 C py
Vector 44 Occ=0.000000D+00 E=-3.140509D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.227393 10 C s 43 1.854945 2 C s
393 -1.613786 19 H s 383 -1.486538 18 H s
363 -1.387837 16 H s 130 -1.375339 5 C s
343 1.131584 14 H s 75 -1.076881 3 C pz
306 -1.053476 11 C py 307 1.046200 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.510202D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.495865 3 C s 343 -2.391069 14 H s
43 2.348675 2 C s 133 -2.056607 5 C pz
393 -2.001739 19 H s 323 -1.958912 12 H s
75 -1.686584 3 C pz 130 -1.409633 5 C s
306 -1.383368 11 C py 131 1.350944 5 C px
Vector 46 Occ=0.000000D+00 E= 1.495976D-02
MO Center= -1.3D-03, 3.2D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.268972 5 C s 275 2.242480 10 C s
333 -2.213267 13 H s 393 2.085235 19 H s
43 -1.897069 2 C s 343 -1.674395 14 H s
72 -1.638037 3 C s 306 1.555650 11 C py
103 1.475837 4 C py 383 -1.239775 18 H s
Vector 47 Occ=0.000000D+00 E= 2.311652D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.467495 3 C s 383 -2.388715 18 H s
130 -2.376540 5 C s 363 2.149467 16 H s
275 -1.710253 10 C s 373 1.559483 17 H s
219 -1.208411 8 C py 75 -1.137270 3 C pz
102 0.942708 4 C px 104 -0.888090 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730205D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.531524 3 C s 130 -5.288162 5 C s
323 2.871118 12 H s 43 -2.473743 2 C s
104 -2.451212 4 C pz 101 -2.189733 4 C s
162 1.833239 6 C pz 393 -1.785768 19 H s
74 1.419081 3 C py 159 1.402975 6 C s
Vector 49 Occ=0.000000D+00 E= 2.919807D-02
MO Center= 1.7D-01, -9.2D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.101744 5 C s 363 2.995637 16 H s
43 2.960918 2 C s 333 -2.715847 13 H s
103 2.695754 4 C py 275 2.615960 10 C s
159 -2.310351 6 C s 277 1.936043 10 C py
393 1.828221 19 H s 373 -1.799989 17 H s
Vector 50 Occ=0.000000D+00 E= 3.754875D-02
MO Center= -5.0D-02, -6.7D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.138652 2 C s 383 2.363002 18 H s
159 -2.341054 6 C s 75 -2.013554 3 C pz
373 -2.006020 17 H s 333 -1.722853 13 H s
72 -1.494926 3 C s 101 1.440969 4 C s
132 -1.223526 5 C py 103 1.204012 4 C py
Vector 51 Occ=0.000000D+00 E= 4.836517D-02
MO Center= -8.6D-02, -2.0D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.125482 3 C s 343 -3.626892 14 H s
393 -3.429945 19 H s 130 -3.244494 5 C s
363 3.190825 16 H s 333 2.759192 13 H s
373 -2.752832 17 H s 133 -2.447021 5 C pz
307 2.101010 11 C pz 103 -2.055152 4 C py
Vector 52 Occ=0.000000D+00 E= 5.670074D-02
MO Center= 1.0D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.097047 14 H s 333 -4.246875 13 H s
132 -3.736166 5 C py 219 -3.013233 8 C py
101 2.750766 4 C s 393 -2.755885 19 H s
103 2.730590 4 C py 323 2.679047 12 H s
74 -2.215485 3 C py 353 -2.179283 15 H s
Vector 53 Occ=0.000000D+00 E= 6.014845D-02
MO Center= -1.8D-02, 3.6D-01, 9.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.857369 3 C s 130 -4.555091 5 C s
343 3.155880 14 H s 393 -2.963199 19 H s
104 -2.388737 4 C pz 333 -2.375452 13 H s
323 2.219605 12 H s 73 2.192269 3 C px
373 2.026273 17 H s 103 1.999564 4 C py
Vector 54 Occ=0.000000D+00 E= 6.680725D-02
MO Center= 5.3D-01, -8.3D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.396180 3 C s 43 -8.153361 2 C s
130 -6.236488 5 C s 101 -5.819140 4 C s
159 5.730616 6 C s 74 3.630765 3 C py
161 2.389462 6 C py 275 2.220011 10 C s
73 -1.938373 3 C px 46 1.839401 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.114386D-02
MO Center= -8.2D-01, 5.4D-02, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.534502 3 C s 130 -8.437314 5 C s
101 -3.498945 4 C s 43 -3.213884 2 C s
104 -2.848951 4 C pz 75 -2.731529 3 C pz
159 2.374277 6 C s 307 2.347948 11 C pz
393 -2.314096 19 H s 102 2.215425 4 C px
Vector 56 Occ=0.000000D+00 E= 8.431388D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.322821 2 C s 75 -11.057252 3 C pz
159 -9.604701 6 C s 133 -8.575119 5 C pz
73 6.986817 3 C px 101 6.241127 4 C s
343 -5.648147 14 H s 131 5.536837 5 C px
130 -5.002595 5 C s 161 -4.424486 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663548D-02
MO Center= -7.2D-02, 1.0D+00, 5.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.776817 2 C s 159 -8.874339 6 C s
101 6.472721 4 C s 75 -5.512587 3 C pz
72 -4.747419 3 C s 74 -3.971610 3 C py
333 -3.941462 13 H s 132 -3.862614 5 C py
133 -3.440057 5 C pz 103 3.017527 4 C py
Vector 58 Occ=0.000000D+00 E= 9.587212D-02
MO Center= -2.7D-01, -9.0D-01, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.712845 2 C s 219 6.499721 8 C py
306 -4.232821 11 C py 275 3.898358 10 C s
75 -3.712678 3 C pz 373 3.581244 17 H s
133 -3.418750 5 C pz 383 -3.248950 18 H s
393 -3.196891 19 H s 130 -2.960912 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010959D-01
MO Center= 3.7D-01, -3.8D-01, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.699362 2 C s 219 5.307868 8 C py
159 -3.355866 6 C s 306 -3.112968 11 C py
275 3.057318 10 C s 131 2.908546 5 C px
343 -2.862792 14 H s 160 -2.816406 6 C px
133 -2.582228 5 C pz 75 -2.366372 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055724D-01
MO Center= -1.3D-01, -6.3D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.140820 2 C s 75 -9.550352 3 C pz
159 -9.162142 6 C s 275 -7.511259 10 C s
133 -7.469599 5 C pz 393 -6.541624 19 H s
130 -6.339213 5 C s 73 5.779935 3 C px
162 5.183908 6 C pz 101 5.091369 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122789D-01
MO Center= 5.9D-01, 1.0D+00, -7.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.042886 2 C s 72 -13.495620 3 C s
159 -12.527584 6 C s 132 -6.236248 5 C py
343 5.775569 14 H s 101 5.481754 4 C s
75 -4.669723 3 C pz 46 -4.641620 2 C pz
74 -4.241242 3 C py 161 -4.046683 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142457D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.941700 3 C s 275 8.905478 10 C s
307 6.234536 11 C pz 393 -6.167192 19 H s
130 -5.305158 5 C s 306 -4.752781 11 C py
305 -4.387329 11 C px 323 -3.800762 12 H s
75 -3.282578 3 C pz 74 3.048321 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188449D-01
MO Center= 4.0D-01, 6.0D-01, -9.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.963901 3 C s 130 -10.181274 5 C s
159 7.519503 6 C s 275 6.991161 10 C s
43 -6.362350 2 C s 101 -5.802677 4 C s
74 5.585136 3 C py 104 -3.791334 4 C pz
103 3.511522 4 C py 343 -3.355320 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259893D-01
MO Center= -7.7D-03, -1.7D+00, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.419311 3 C s 43 -15.018132 2 C s
130 -14.550579 5 C s 159 12.265830 6 C s
275 -12.136729 10 C s 219 -8.671689 8 C py
101 -7.436780 4 C s 162 5.897625 6 C pz
74 5.625549 3 C py 161 4.842687 6 C py
Vector 65 Occ=0.000000D+00 E= 1.280523D-01
MO Center= -2.8D-01, -8.9D-01, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.638446 2 C s 159 -9.224691 6 C s
72 -6.144138 3 C s 275 -5.552573 10 C s
101 5.023265 4 C s 75 -4.723987 3 C pz
219 4.296851 8 C py 73 4.196011 3 C px
306 -4.200777 11 C py 161 -3.702364 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314840D-01
MO Center= -2.2D-01, 3.2D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.068762 3 C s 130 -6.615468 5 C s
43 4.464985 2 C s 323 -3.959791 12 H s
104 -3.836983 4 C pz 363 3.395757 16 H s
74 3.308428 3 C py 219 3.187953 8 C py
277 2.778743 10 C py 131 2.707810 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395987D-01
MO Center= -5.3D-02, -9.3D-01, 3.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.413490 16 H s 277 4.051822 10 C py
373 -3.439212 17 H s 275 2.830707 10 C s
305 -2.389613 11 C px 306 2.358402 11 C py
74 -2.264575 3 C py 162 2.158728 6 C pz
383 -2.080795 18 H s 43 -1.964848 2 C s
Vector 68 Occ=0.000000D+00 E= 1.405647D-01
MO Center= -5.4D-01, -4.8D-01, 6.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.515351 3 C s 43 -13.087857 2 C s
159 11.595375 6 C s 101 -7.328906 4 C s
74 6.554836 3 C py 130 -6.267997 5 C s
75 5.553706 3 C pz 46 5.210062 2 C pz
220 4.289830 8 C pz 161 4.237893 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455226D-01
MO Center= -5.2D-01, 3.0D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.253888 2 C s 159 -10.552146 6 C s
132 -8.343305 5 C py 73 7.829476 3 C px
104 -7.663811 4 C pz 75 -7.415681 3 C pz
130 -7.341091 5 C s 46 -6.895916 2 C pz
323 6.167434 12 H s 101 6.113999 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492322D-01
MO Center= -3.0D-01, 2.8D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.754648 3 C s 130 -6.371730 5 C s
104 -5.331377 4 C pz 103 -5.037977 4 C py
323 4.947623 12 H s 101 -4.842449 4 C s
275 -4.852073 10 C s 159 4.785649 6 C s
43 -4.146417 2 C s 102 3.983877 4 C px
Vector 71 Occ=0.000000D+00 E= 1.505649D-01
MO Center= 5.1D-01, 1.3D+00, -8.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.058159 2 C s 159 -9.295696 6 C s
103 8.778229 4 C py 132 -8.507267 5 C py
333 -8.539658 13 H s 75 -7.802408 3 C pz
101 7.368709 4 C s 130 -6.802203 5 C s
102 5.980779 4 C px 343 5.714315 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602028D-01
MO Center= 3.6D-02, 5.3D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.443488 14 H s 132 -7.168214 5 C py
162 -5.789070 6 C pz 133 5.748276 5 C pz
72 -5.247159 3 C s 220 4.662951 8 C pz
103 4.473962 4 C py 333 -3.757227 13 H s
393 -3.077390 19 H s 353 -3.037952 15 H s
Vector 73 Occ=0.000000D+00 E= 1.638859D-01
MO Center= 4.3D-01, -3.4D-01, 4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.172982 2 C s 159 -12.540626 6 C s
72 -11.859747 3 C s 75 -10.895403 3 C pz
101 8.722468 4 C s 133 -5.162722 5 C pz
307 4.723345 11 C pz 393 -4.570953 19 H s
219 -4.017752 8 C py 44 3.924766 2 C px
Vector 74 Occ=0.000000D+00 E= 1.642543D-01
MO Center= -4.0D-01, -9.2D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.306449 3 C s 130 -25.005900 5 C s
101 -11.592260 4 C s 104 -11.267248 4 C pz
43 -10.665688 2 C s 74 10.029041 3 C py
159 9.889746 6 C s 393 -8.697856 19 H s
102 6.793703 4 C px 323 5.358876 12 H s
Vector 75 Occ=0.000000D+00 E= 1.707970D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.424619 3 C s 130 -5.394467 5 C s
103 5.192241 4 C py 43 -4.476378 2 C s
333 -4.324882 13 H s 306 3.808077 11 C py
343 3.454838 14 H s 307 3.414591 11 C pz
132 -3.197558 5 C py 45 2.928624 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810387D-01
MO Center= -4.3D-01, 5.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.167486 2 C s 130 -9.692266 5 C s
72 6.995464 3 C s 75 -6.732082 3 C pz
133 -6.254810 5 C pz 102 6.026961 4 C px
333 5.787251 13 H s 159 -5.149529 6 C s
104 -5.120903 4 C pz 103 -4.890757 4 C py
Vector 77 Occ=0.000000D+00 E= 1.822720D-01
MO Center= 5.1D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.514177 5 C s 43 -18.387891 2 C s
104 14.826417 4 C pz 72 -13.758688 3 C s
75 12.102437 3 C pz 159 9.895922 6 C s
132 8.365149 5 C py 73 -7.716682 3 C px
102 -7.578164 4 C px 131 -6.429918 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928252D-01
MO Center= 1.7D-01, 1.7D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.920198 2 C s 72 -17.454838 3 C s
159 -15.194489 6 C s 101 9.136581 4 C s
46 -6.102814 2 C pz 73 5.410763 3 C px
131 5.015117 5 C px 74 -4.670388 3 C py
104 -4.529988 4 C pz 130 4.442990 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977753D-01
MO Center= -8.0D-02, -3.7D-02, 8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.404098 2 C s 130 -10.723087 5 C s
75 -10.635383 3 C pz 159 -10.410314 6 C s
73 10.190218 3 C px 161 -7.806119 6 C py
131 7.489042 5 C px 133 -6.476700 5 C pz
306 -6.487876 11 C py 104 -5.929832 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.022939D-01
MO Center= 2.5D-01, 1.1D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.095565 3 C s 130 -36.873551 5 C s
104 -16.698556 4 C pz 101 -13.927539 4 C s
74 10.908805 3 C py 159 10.045649 6 C s
102 9.711239 4 C px 43 -8.482518 2 C s
161 6.831344 6 C py 132 -5.588256 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072285D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.914663 3 C s 130 -31.809528 5 C s
133 -14.410385 5 C pz 219 13.622913 8 C py
74 12.764009 3 C py 75 -12.655476 3 C pz
162 10.539316 6 C pz 104 -10.485504 4 C pz
101 -10.079533 4 C s 275 9.355626 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242466D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.082635 2 C s 159 -16.252114 6 C s
72 -11.804605 3 C s 132 -9.969883 5 C py
219 -8.568049 8 C py 104 -8.371214 4 C pz
46 -7.536250 2 C pz 162 6.166392 6 C pz
101 5.966623 4 C s 102 5.726378 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350881D-01
MO Center= 4.2D-01, -4.2D-01, -4.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.526088 3 C s 219 -12.517361 8 C py
275 -11.568050 10 C s 130 -9.193109 5 C s
73 6.911352 3 C px 220 -5.734457 8 C pz
104 -5.099295 4 C pz 75 -4.840395 3 C pz
213 4.439830 8 C s 217 4.294193 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411789D-01
MO Center= 4.3D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.958583 5 C s 72 47.277198 3 C s
104 -26.220854 4 C pz 75 -24.074589 3 C pz
43 19.023720 2 C s 102 18.400770 4 C px
133 -15.723341 5 C pz 132 -14.094989 5 C py
73 12.677486 3 C px 103 11.434947 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460538D-01
MO Center= 5.8D-02, -9.6D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.571954 3 C s 130 -14.629949 5 C s
101 -14.441657 4 C s 159 13.272356 6 C s
43 -12.283445 2 C s 275 11.224102 10 C s
74 9.902715 3 C py 219 8.544872 8 C py
75 7.403819 3 C pz 104 -7.360687 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.518807D-01
MO Center= 4.7D-01, -7.0D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.736957 5 C s 72 22.549214 3 C s
104 -12.539648 4 C pz 75 -11.786630 3 C pz
132 -11.044165 5 C py 73 10.822253 3 C px
219 -10.137576 8 C py 43 9.853908 2 C s
133 -6.877295 5 C pz 306 6.846255 11 C py
Vector 87 Occ=0.000000D+00 E= 2.576869D-01
MO Center= 2.3D-01, 2.5D-01, 5.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.457913 3 C s 130 -18.691740 5 C s
104 -11.909892 4 C pz 219 10.734020 8 C py
306 -8.555664 11 C py 101 -7.424492 4 C s
74 7.330349 3 C py 393 -5.870184 19 H s
102 4.896905 4 C px 73 4.792544 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617842D-01
MO Center= 1.5D-01, 6.9D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.175756 2 C s 72 -44.355951 3 C s
159 -40.292560 6 C s 101 25.558407 4 C s
75 -20.083205 3 C pz 74 -16.212180 3 C py
161 -14.827773 6 C py 73 12.269642 3 C px
130 11.013166 5 C s 162 -10.819477 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670962D-01
MO Center= -3.5D-01, 1.4D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.904342 2 C s 159 -39.478906 6 C s
72 -26.220776 3 C s 75 -25.639033 3 C pz
101 22.649991 4 C s 132 -18.477371 5 C py
73 15.065363 3 C px 275 10.589832 10 C s
104 -9.957172 4 C pz 74 -9.492465 3 C py
Vector 90 Occ=0.000000D+00 E= 2.725610D-01
MO Center= -2.9D-01, 5.7D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.924768 3 C s 130 -15.713558 5 C s
43 -8.857249 2 C s 133 -7.582090 5 C pz
275 7.405304 10 C s 307 7.138543 11 C pz
101 -7.041198 4 C s 162 6.848008 6 C pz
159 6.307776 6 C s 75 -5.499400 3 C pz
Vector 91 Occ=0.000000D+00 E= 2.770759D-01
MO Center= 7.5D-01, 6.5D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.466861 2 C s 159 -29.520649 6 C s
75 -22.839606 3 C pz 133 -16.186403 5 C pz
73 13.951765 3 C px 101 13.561611 4 C s
130 -13.198677 5 C s 104 -11.497586 4 C pz
131 10.098420 5 C px 72 -8.919061 3 C s
Vector 92 Occ=0.000000D+00 E= 2.873384D-01
MO Center= -1.8D-02, -2.6D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.452624 3 C s 130 -24.527349 5 C s
275 -17.657660 10 C s 104 -13.770856 4 C pz
219 -10.133443 8 C py 102 8.686490 4 C px
132 -7.872003 5 C py 75 -6.988155 3 C pz
133 -6.421401 5 C pz 307 6.156770 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901774D-01
MO Center= -1.7D-01, 3.3D-01, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.828793 2 C s 130 -19.504422 5 C s
75 -15.023131 3 C pz 72 13.831166 3 C s
275 -13.475046 10 C s 132 -12.285072 5 C py
104 -11.894066 4 C pz 159 -10.379593 6 C s
73 9.221635 3 C px 102 7.517017 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935834D-01
MO Center= 7.2D-03, 7.4D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.608193 3 C pz 307 10.386801 11 C pz
72 10.327048 3 C s 219 -10.235556 8 C py
220 -10.279593 8 C pz 130 -8.915690 5 C s
133 -7.667121 5 C pz 73 6.129587 3 C px
162 5.933595 6 C pz 104 -5.797403 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045139D-01
MO Center= -4.5D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.324104 5 C s 43 -28.355744 2 C s
72 -26.559801 3 C s 104 25.620443 4 C pz
75 22.685612 3 C pz 132 21.380874 5 C py
159 16.676764 6 C s 102 -16.317357 4 C px
73 -13.561814 3 C px 46 9.583116 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136211D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.422646 3 C s 130 -12.132907 5 C s
43 -11.972375 2 C s 159 10.053189 6 C s
101 -8.486706 4 C s 74 7.313886 3 C py
275 5.610065 10 C s 161 4.931720 6 C py
160 -3.788812 6 C px 213 -3.694666 8 C s
Vector 97 Occ=0.000000D+00 E= 3.232012D-01
MO Center= -5.1D-02, -4.3D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.856922 3 C s 130 -32.111722 5 C s
43 -22.061995 2 C s 159 20.268896 6 C s
101 -17.513348 4 C s 104 -14.590999 4 C pz
74 13.272350 3 C py 161 9.936780 6 C py
102 9.307166 4 C px 219 -6.595235 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290990D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.886554 3 C s 130 -32.429138 5 C s
43 17.546161 2 C s 104 -15.840825 4 C pz
75 -13.459096 3 C pz 133 -13.486339 5 C pz
74 12.640358 3 C py 102 9.951323 4 C px
73 8.298971 3 C px 131 7.999042 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388957D-01
MO Center= 4.0D-01, 2.5D-03, 9.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.009136 5 C s 72 8.250173 3 C s
246 6.044131 9 O s 132 -5.706231 5 C py
161 5.725752 6 C py 104 -5.584008 4 C pz
101 -5.341045 4 C s 343 5.344894 14 H s
126 -5.127081 5 C s 219 -5.090993 8 C py
Vector 100 Occ=0.000000D+00 E= 3.487114D-01
MO Center= 4.3D-01, -3.9D-01, -8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.178774 2 C s 159 -16.849268 6 C s
72 -16.451350 3 C s 74 -13.482156 3 C py
219 -11.723171 8 C py 132 -10.552068 5 C py
101 10.463183 4 C s 306 9.734786 11 C py
75 -6.269606 3 C pz 103 5.763351 4 C py
Vector 101 Occ=0.000000D+00 E= 3.576152D-01
MO Center= 6.0D-01, -2.3D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.015650 3 C s 43 21.657849 2 C s
159 -18.675131 6 C s 75 -11.687121 3 C pz
101 11.284672 4 C s 103 -11.337598 4 C py
161 -10.268719 6 C py 130 8.528566 5 C s
246 -8.374189 9 O s 73 7.455958 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596787D-01
MO Center= -4.4D-01, 6.0D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.479643 3 C s 130 -22.504749 5 C s
159 21.314806 6 C s 43 -18.675995 2 C s
74 18.160004 3 C py 101 -15.772934 4 C s
306 -10.612169 11 C py 104 -8.178851 4 C pz
275 7.675897 10 C s 393 -6.747563 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634311D-01
MO Center= 1.1D-01, 2.3D-02, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.626341 2 C s 130 -12.123330 5 C s
104 -9.386809 4 C pz 132 -7.930565 5 C py
159 -7.592180 6 C s 75 -7.365962 3 C pz
102 6.145315 4 C px 72 5.697157 3 C s
103 5.371205 4 C py 188 -4.678713 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662600D-01
MO Center= -3.4D-02, 1.5D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.093601 2 C s 159 -20.528051 6 C s
75 -12.606913 3 C pz 162 -9.973654 6 C pz
104 -9.665613 4 C pz 72 -9.044291 3 C s
130 -8.396009 5 C s 101 8.257637 4 C s
73 7.901727 3 C px 161 -7.839466 6 C py
Vector 105 Occ=0.000000D+00 E= 3.811119D-01
MO Center= 8.8D-02, 1.3D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.850798 5 C s 72 21.651690 3 C s
43 10.339240 2 C s 104 -8.879555 4 C pz
132 -8.113801 5 C py 74 7.939782 3 C py
75 -7.414577 3 C pz 188 7.162194 7 O s
14 -5.980800 1 O s 102 5.943669 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864058D-01
MO Center= -2.8D-01, 2.2D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.511978 3 C s 130 -10.993491 5 C s
104 -5.807269 4 C pz 68 4.917005 3 C s
103 4.258457 4 C py 75 -3.809034 3 C pz
102 3.666096 4 C px 300 -3.461911 11 C s
275 -3.080068 10 C s 97 2.938733 4 C s
Vector 107 Occ=0.000000D+00 E= 3.926862D-01
MO Center= 3.2D-01, -4.0D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.514004 3 C s 159 23.063250 6 C s
43 -22.791638 2 C s 101 -16.054197 4 C s
130 -14.266429 5 C s 74 13.453588 3 C py
219 9.450564 8 C py 275 9.383072 10 C s
75 8.467246 3 C pz 306 -6.971858 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292137D-01
MO Center= -2.3D-01, -5.3D-01, 2.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.906361 5 C s 72 -12.164265 3 C s
75 11.876819 3 C pz 43 -10.544719 2 C s
104 8.180323 4 C pz 159 8.064526 6 C s
73 -7.249197 3 C px 133 6.608302 5 C pz
300 6.323654 11 C s 102 -5.351013 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382294D-01
MO Center= -2.3D-02, -8.0D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.776476 2 C s 159 -7.799654 6 C s
72 -6.515458 3 C s 75 -4.739367 3 C pz
306 -4.729791 11 C py 39 -4.598111 2 C s
300 4.391711 11 C s 219 3.844858 8 C py
188 3.668365 7 O s 101 3.417527 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478586D-01
MO Center= 3.1D-01, -2.2D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.851117 2 C s 159 -27.995199 6 C s
75 -20.831481 3 C pz 101 15.063909 4 C s
72 -13.531744 3 C s 73 12.303378 3 C px
74 -10.191787 3 C py 188 8.831159 7 O s
132 -8.612246 5 C py 133 -8.283114 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606854D-01
MO Center= 3.9D-02, 1.2D+00, 3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.108830 5 C s 72 -12.296799 3 C s
75 7.342312 3 C pz 104 5.770033 4 C pz
132 4.579496 5 C py 213 4.520604 8 C s
14 -4.448177 1 O s 73 -4.403349 3 C px
219 -4.372096 8 C py 275 -4.269250 10 C s
Vector 112 Occ=0.000000D+00 E= 4.664276D-01
MO Center= 8.0D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.433598 2 C s 300 6.768061 11 C s
159 -6.061155 6 C s 188 5.416775 7 O s
155 -5.385844 6 C s 97 -4.562887 4 C s
162 4.547942 6 C pz 213 -4.130533 8 C s
130 -3.803517 5 C s 75 -3.364599 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803910D-01
MO Center= -5.0D-01, 9.5D-01, 7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.596857 3 C s 43 -15.923295 2 C s
159 13.079708 6 C s 130 -10.217330 5 C s
39 -7.465505 2 C s 101 -7.133551 4 C s
14 5.381461 1 O s 126 5.196348 5 C s
188 -4.995448 7 O s 74 4.905844 3 C py
Vector 114 Occ=0.000000D+00 E= 4.842186D-01
MO Center= 1.3D-01, 6.2D-01, -2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.355738 2 C s 219 -4.456254 8 C py
300 4.288139 11 C s 126 4.138748 5 C s
97 -4.009981 4 C s 75 -3.935930 3 C pz
159 -3.471534 6 C s 271 -3.280211 10 C s
275 -3.159222 10 C s 101 3.040156 4 C s
Vector 115 Occ=0.000000D+00 E= 5.045255D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.635823 4 C s 75 12.459087 3 C pz
130 12.038749 5 C s 43 -9.762439 2 C s
126 -8.266293 5 C s 159 8.208606 6 C s
73 -7.875807 3 C px 132 7.316252 5 C py
300 6.944637 11 C s 72 -5.944306 3 C s
center of mass
--------------
x = 0.06157583 y = 0.06916383 z = 0.08832125
moments of inertia (a.u.)
------------------
2951.386511413520 382.647600772183 676.878841427757
382.647600772183 1630.424369408053 -893.455854058616
676.878841427757 -893.455854058616 2142.582871756102
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.629661 -2.647876 -2.647876 5.925412
1 0 1 0 -0.868917 -0.677277 -0.677277 0.485637
1 0 0 1 -1.521632 -1.913667 -1.913667 2.305702
2 2 0 0 -47.741672 -135.982643 -135.982643 224.223613
2 1 1 0 5.464752 98.529797 98.529797 -191.594841
2 1 0 1 -1.857281 181.212163 181.212163 -364.281608
2 0 2 0 -51.886848 -500.318978 -500.318978 948.751108
2 0 1 1 -6.295053 -239.449316 -239.449316 472.603579
2 0 0 2 -46.123996 -355.632889 -355.632889 665.141782
Line search:
step= 1.00 grad=-5.0D-06 hess= 1.8D-06 energy= -535.491381 mode=accept
new step= 1.00 predicted energy= -535.491381
--------
Step 29
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33629098 2.73774245 2.51020387
2 C 6.0000 -1.22256206 1.55742197 2.26130572
3 C 6.0000 -0.52192760 1.00488309 1.08929749
4 C 6.0000 0.08598821 1.84163698 0.14952169
5 C 6.0000 0.74005188 1.28038357 -0.92808840
6 C 6.0000 0.80768518 -0.10603634 -1.09946111
7 O 8.0000 1.50320783 -0.65106714 -2.14348357
8 C 6.0000 0.17659188 -0.95751124 -0.17560217
9 O 8.0000 0.17098777 -2.32045183 -0.20366476
10 C 6.0000 0.25568599 -3.04229894 -1.43768636
11 C 6.0000 -0.47036199 -0.37568223 0.91061217
12 H 1.0000 -1.66179144 0.79722486 2.93744000
13 H 1.0000 0.04045712 2.91242081 0.28310566
14 H 1.0000 1.23025100 1.91405680 -1.65853821
15 H 1.0000 1.86623816 0.05604786 -2.68566958
16 H 1.0000 0.01320171 -4.06926841 -1.17880879
17 H 1.0000 1.25203090 -2.99335123 -1.86682937
18 H 1.0000 -0.47234104 -2.66823805 -2.15856559
19 H 1.0000 -0.94259902 -1.03847335 1.62415219
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3790257447
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.9254121077 0.4856373941 2.3057015292
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28604E-07
Largest S eigenvalue : 8.43006E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.57D-06 6.02D-06 8.43D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1639.7
Time prior to 1st pass: 1639.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913809517 -1.12D+03 3.15D-06 3.98D-07 1644.7
d= 0,ls=0.0,diis 2 -535.4913807944 1.57D-07 2.13D-06 1.68D-06 1649.7
Total DFT energy = -535.491380794412
One electron energy = -1881.092185743922
Coulomb energy = 836.460090853834
Exchange-Corr. energy = -72.238311649024
Nuclear repulsion energy = 581.379025744700
Numeric. integr. density = 79.999989626836
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019332D+01
MO Center= -2.7D-01, 1.3D+00, 7.0D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.430991 3 C s 88 -0.363494 4 C s
60 0.345146 3 C s 89 -0.291143 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097638D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466882 7 O s 184 0.319841 7 O s
238 0.182798 9 O s 176 -0.158441 7 O s
Vector 13 Occ=2.000000D+00 E=-1.071002D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469658 9 O s 242 0.325465 9 O s
180 -0.201120 7 O s 184 -0.163454 7 O s
213 0.158643 8 C s 234 -0.158601 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046806D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483216 1 O s 10 0.315308 1 O s
35 0.215126 2 C s 2 -0.164864 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780673D-01
MO Center= 8.3D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221769 3 C s 296 0.216803 11 C s
93 0.209578 4 C s 122 0.198390 5 C s
151 0.173758 6 C s 209 0.172737 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804685D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260319 8 C s 93 0.236916 4 C s
122 0.202126 5 C s 267 0.192818 10 C s
296 -0.177061 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783806D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270642 3 C s 151 -0.249738 6 C s
122 -0.210798 5 C s 296 0.176182 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111869D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332498 10 C s 93 -0.170265 4 C s
151 0.156795 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671845D-01
MO Center= 6.8D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218318 11 C s 35 0.201524 2 C s
151 0.174367 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445688D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229593 4 C s 35 -0.188897 2 C s
122 -0.188116 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805207D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223825 2 C s 209 0.171536 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745743D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194778 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342924D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121690 9 O py 38 0.120355 2 C pz
321 0.111066 12 H s 96 -0.109541 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088079D-01
MO Center= -1.5D-02, -5.1D-01, 6.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163160 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911777D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191744 3 C s 130 -0.154687 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815639D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181325 9 O px 268 0.180796 10 C px
243 0.156768 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594546D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139182 6 C s 299 0.137724 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501464D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127556 7 O py 8 0.119007 1 O py
298 0.119559 11 C py 10 0.115351 1 O s
391 -0.115630 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449502D-01
MO Center= 4.2D-02, -7.3D-01, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.141266 10 C py
Vector 30 Occ=2.000000D+00 E=-4.342291D-01
MO Center= 4.8D-01, -3.7D-01, -8.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193227 7 O px 185 0.168953 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216412D-01
MO Center= -8.2D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191251 1 O py 72 -0.180408 3 C s
182 -0.164329 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065789D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219229 1 O px 36 0.188476 2 C px
11 0.182070 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957687D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194135 7 O py 186 0.159917 7 O py
96 -0.151010 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857175D-01
MO Center= 6.3D-03, 2.3D-01, 1.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183527 4 C py 66 -0.154608 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703797D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146763 7 O px 185 0.136357 7 O px
239 -0.132384 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437133D-01
MO Center= 1.2D-01, -6.4D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189346 9 O pz 245 0.175566 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.266619D-01
MO Center= 2.1D-01, -1.1D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252716 9 O px 243 0.238764 9 O px
235 0.174049 9 O px
Vector 38 Occ=2.000000D+00 E=-2.660999D-01
MO Center= 7.4D-02, 4.8D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189022 5 C px 297 -0.178838 11 C px
127 0.167358 5 C px 301 -0.156393 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620098D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325257 1 O pz 13 0.302972 1 O pz
5 0.225209 1 O pz 43 0.204626 2 C s
7 -0.179903 1 O px 11 -0.167684 1 O px
322 -0.164660 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358228D-01
MO Center= 2.4D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207432 9 O px 243 0.203690 9 O px
210 -0.162039 8 C px 214 -0.157516 8 C px
Vector 41 Occ=0.000000D+00 E=-6.738259D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274446 2 C px 156 0.208464 6 C px
11 -0.201678 1 O px 36 0.202464 2 C px
102 -0.188787 4 C px 7 -0.186277 1 O px
73 0.184207 3 C px 42 0.166912 2 C pz
152 0.156458 6 C px 158 0.153418 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.004976D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.526204 8 C py 305 -0.476737 11 C px
275 0.463842 10 C s 131 -0.433069 5 C px
220 0.427597 8 C pz 218 0.340696 8 C px
102 0.338165 4 C px 307 -0.316098 11 C pz
133 -0.297201 5 C pz 127 -0.280547 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472227D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -1.717832 14 H s 275 1.561921 10 C s
43 1.103349 2 C s 353 -1.088901 15 H s
133 -1.074777 5 C pz 75 -0.912579 3 C pz
131 0.778613 5 C px 219 0.700558 8 C py
383 -0.576817 18 H s 132 0.567663 5 C py
Vector 44 Occ=0.000000D+00 E=-3.140145D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.226569 10 C s 43 1.854846 2 C s
393 -1.614539 19 H s 383 -1.486088 18 H s
363 -1.387996 16 H s 130 -1.375177 5 C s
343 1.131151 14 H s 75 -1.076783 3 C pz
306 -1.053920 11 C py 307 1.046578 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.509589D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.496080 3 C s 343 -2.390222 14 H s
43 2.349003 2 C s 133 -2.056446 5 C pz
393 -2.001954 19 H s 323 -1.959518 12 H s
75 -1.686458 3 C pz 130 -1.409962 5 C s
306 -1.383546 11 C py 131 1.350686 5 C px
Vector 46 Occ=0.000000D+00 E= 1.496188D-02
MO Center= -5.4D-04, 3.2D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.267380 5 C s 275 2.241794 10 C s
333 -2.214456 13 H s 393 2.084154 19 H s
43 -1.896058 2 C s 343 -1.675132 14 H s
72 -1.635892 3 C s 306 1.554937 11 C py
103 1.476748 4 C py 383 -1.239654 18 H s
Vector 47 Occ=0.000000D+00 E= 2.311724D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.465575 3 C s 383 -2.388297 18 H s
130 -2.374990 5 C s 363 2.149547 16 H s
275 -1.709618 10 C s 373 1.558678 17 H s
219 -1.208130 8 C py 75 -1.136974 3 C pz
102 0.942508 4 C px 104 -0.887300 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.729981D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.531468 3 C s 130 -5.285712 5 C s
323 2.872054 12 H s 43 -2.476252 2 C s
104 -2.450626 4 C pz 101 -2.190196 4 C s
162 1.832417 6 C pz 393 -1.788311 19 H s
74 1.418825 3 C py 159 1.405200 6 C s
Vector 49 Occ=0.000000D+00 E= 2.919857D-02
MO Center= 1.7D-01, -9.2D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.107179 5 C s 363 2.995431 16 H s
43 2.956999 2 C s 333 -2.715846 13 H s
103 2.696134 4 C py 275 2.615120 10 C s
159 -2.307930 6 C s 277 1.935630 10 C py
393 1.826272 19 H s 373 -1.798742 17 H s
Vector 50 Occ=0.000000D+00 E= 3.754918D-02
MO Center= -5.0D-02, -6.7D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.138642 2 C s 383 2.363008 18 H s
159 -2.341123 6 C s 75 -2.013554 3 C pz
373 -2.006359 17 H s 333 -1.723178 13 H s
72 -1.495128 3 C s 101 1.440954 4 C s
132 -1.223734 5 C py 103 1.204287 4 C py
Vector 51 Occ=0.000000D+00 E= 4.836383D-02
MO Center= -8.6D-02, -2.0D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.125219 3 C s 343 -3.625193 14 H s
393 -3.430521 19 H s 130 -3.244495 5 C s
363 3.190960 16 H s 333 2.756869 13 H s
373 -2.753015 17 H s 133 -2.446345 5 C pz
307 2.101280 11 C pz 103 -2.053617 4 C py
Vector 52 Occ=0.000000D+00 E= 5.670197D-02
MO Center= 1.0D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.099338 14 H s 333 -4.248294 13 H s
132 -3.736684 5 C py 219 -3.012671 8 C py
101 2.749559 4 C s 393 -2.755960 19 H s
103 2.731919 4 C py 323 2.679290 12 H s
74 -2.214863 3 C py 353 -2.179906 15 H s
Vector 53 Occ=0.000000D+00 E= 6.014857D-02
MO Center= -1.8D-02, 3.6D-01, 9.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.858556 3 C s 130 -4.555823 5 C s
343 3.154753 14 H s 393 -2.961986 19 H s
104 -2.388757 4 C pz 333 -2.374157 13 H s
323 2.218503 12 H s 73 2.192162 3 C px
373 2.026991 17 H s 103 1.998890 4 C py
Vector 54 Occ=0.000000D+00 E= 6.681141D-02
MO Center= 5.3D-01, -8.3D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.405836 3 C s 43 -8.157064 2 C s
130 -6.243693 5 C s 101 -5.822740 4 C s
159 5.733265 6 C s 74 3.633199 3 C py
161 2.389953 6 C py 275 2.220880 10 C s
73 -1.937046 3 C px 46 1.840316 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.114513D-02
MO Center= -8.1D-01, 5.4D-02, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.526592 3 C s 130 -8.431999 5 C s
101 -3.494835 4 C s 43 -3.208434 2 C s
104 -2.847620 4 C pz 75 -2.732128 3 C pz
159 2.370490 6 C s 307 2.346917 11 C pz
393 -2.313089 19 H s 102 2.214074 4 C px
Vector 56 Occ=0.000000D+00 E= 8.432233D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.310613 2 C s 75 -11.051931 3 C pz
159 -9.596503 6 C s 133 -8.571368 5 C pz
73 6.984192 3 C px 101 6.235397 4 C s
343 -5.648756 14 H s 131 5.535103 5 C px
130 -5.000337 5 C s 161 -4.424084 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663758D-02
MO Center= -7.2D-02, 1.0D+00, 5.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.792985 2 C s 159 -8.883263 6 C s
101 6.478434 4 C s 75 -5.524601 3 C pz
72 -4.744445 3 C s 74 -3.973046 3 C py
333 -3.940574 13 H s 132 -3.865732 5 C py
133 -3.448866 5 C pz 103 3.018036 4 C py
Vector 58 Occ=0.000000D+00 E= 9.587048D-02
MO Center= -2.7D-01, -9.0D-01, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.718123 2 C s 219 6.500141 8 C py
306 -4.233644 11 C py 275 3.898315 10 C s
75 -3.715031 3 C pz 373 3.581086 17 H s
133 -3.420332 5 C pz 383 -3.248393 18 H s
393 -3.197657 19 H s 130 -2.962097 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010980D-01
MO Center= 3.7D-01, -3.8D-01, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.708285 2 C s 219 5.306855 8 C py
159 -3.362075 6 C s 306 -3.113837 11 C py
275 3.055754 10 C s 131 2.909496 5 C px
343 -2.862558 14 H s 160 -2.816335 6 C px
133 -2.584709 5 C pz 75 -2.370655 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055743D-01
MO Center= -1.3D-01, -6.3D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.149482 2 C s 75 -9.553556 3 C pz
159 -9.168485 6 C s 275 -7.511961 10 C s
133 -7.469805 5 C pz 393 -6.542593 19 H s
130 -6.339881 5 C s 73 5.782134 3 C px
162 5.183720 6 C pz 101 5.095107 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122847D-01
MO Center= 5.9D-01, 1.0D+00, -7.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.036644 2 C s 72 -13.497786 3 C s
159 -12.523451 6 C s 132 -6.234016 5 C py
343 5.776768 14 H s 101 5.479745 4 C s
75 -4.665265 3 C pz 46 -4.640246 2 C pz
74 -4.241526 3 C py 161 -4.046372 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142422D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.949656 3 C s 275 8.904617 10 C s
307 6.233826 11 C pz 393 -6.166138 19 H s
130 -5.305230 5 C s 306 -4.751947 11 C py
305 -4.387090 11 C px 323 -3.802141 12 H s
75 -3.277758 3 C pz 74 3.051309 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188465D-01
MO Center= 4.0D-01, 6.0D-01, -9.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.968599 3 C s 130 -10.183023 5 C s
159 7.522475 6 C s 275 6.990399 10 C s
43 -6.365987 2 C s 101 -5.804519 4 C s
74 5.586803 3 C py 104 -3.791377 4 C pz
103 3.512188 4 C py 343 -3.356282 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259883D-01
MO Center= -7.7D-03, -1.7D+00, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.412278 3 C s 43 -15.008779 2 C s
130 -14.549541 5 C s 159 12.259475 6 C s
275 -12.138575 10 C s 219 -8.670062 8 C py
101 -7.433304 4 C s 162 5.895629 6 C pz
74 5.624026 3 C py 307 4.865638 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280521D-01
MO Center= -2.8D-01, -8.9D-01, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.647713 2 C s 159 -9.231382 6 C s
72 -6.156198 3 C s 275 -5.549293 10 C s
101 5.027150 4 C s 75 -4.724550 3 C pz
219 4.300117 8 C py 73 4.195959 3 C px
306 -4.200678 11 C py 161 -3.704670 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314836D-01
MO Center= -2.2D-01, 3.2D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.063548 3 C s 130 -6.611513 5 C s
43 4.463099 2 C s 323 -3.958336 12 H s
104 -3.835653 4 C pz 363 3.394638 16 H s
74 3.307042 3 C py 219 3.187887 8 C py
277 2.778673 10 C py 131 2.707206 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395993D-01
MO Center= -5.3D-02, -9.3D-01, 2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.414828 16 H s 277 4.053355 10 C py
373 -3.439083 17 H s 275 2.831941 10 C s
305 -2.387558 11 C px 306 2.360433 11 C py
74 -2.265566 3 C py 162 2.158433 6 C pz
383 -2.081373 18 H s 43 -1.967037 2 C s
Vector 68 Occ=0.000000D+00 E= 1.405662D-01
MO Center= -5.4D-01, -4.8D-01, 6.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.513344 3 C s 43 -13.093921 2 C s
159 11.598861 6 C s 101 -7.331470 4 C s
74 6.554932 3 C py 130 -6.262776 5 C s
75 5.557536 3 C pz 46 5.213530 2 C pz
220 4.291003 8 C pz 161 4.237351 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455211D-01
MO Center= -5.2D-01, 3.0D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.239044 2 C s 159 -10.539768 6 C s
132 -8.339940 5 C py 73 7.827231 3 C px
104 -7.667450 4 C pz 75 -7.409874 3 C pz
130 -7.349249 5 C s 46 -6.893606 2 C pz
323 6.169313 12 H s 101 6.104339 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492310D-01
MO Center= -3.0D-01, 2.8D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.761653 3 C s 130 -6.363237 5 C s
104 -5.323393 4 C pz 103 -5.050170 4 C py
323 4.946543 12 H s 101 -4.856384 4 C s
275 -4.844114 10 C s 159 4.803630 6 C s
43 -4.176659 2 C s 102 3.976335 4 C px
Vector 71 Occ=0.000000D+00 E= 1.505688D-01
MO Center= 5.1D-01, 1.3D+00, -8.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.052184 2 C s 159 -9.289158 6 C s
103 8.771794 4 C py 132 -8.504667 5 C py
333 -8.534541 13 H s 75 -7.800711 3 C pz
101 7.362555 4 C s 130 -6.808584 5 C s
102 5.984895 4 C px 343 5.714652 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602049D-01
MO Center= 3.6D-02, 5.3D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.441283 14 H s 132 -7.170843 5 C py
162 -5.785227 6 C pz 133 5.742908 5 C pz
72 -5.252762 3 C s 220 4.660426 8 C pz
103 4.472918 4 C py 333 -3.756846 13 H s
393 -3.082849 19 H s 353 -3.036782 15 H s
Vector 73 Occ=0.000000D+00 E= 1.638855D-01
MO Center= 4.3D-01, -3.4D-01, 4.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.154799 2 C s 159 -12.523872 6 C s
72 -11.810001 3 C s 75 -10.896604 3 C pz
101 8.704340 4 C s 133 -5.168282 5 C pz
307 4.730394 11 C pz 393 -4.579437 19 H s
219 -4.014611 8 C py 44 3.922889 2 C px
Vector 74 Occ=0.000000D+00 E= 1.642519D-01
MO Center= -4.0D-01, -9.2D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.322023 3 C s 130 -25.012339 5 C s
101 -11.601919 4 C s 104 -11.268951 4 C pz
43 -10.679215 2 C s 74 10.034906 3 C py
159 9.902717 6 C s 393 -8.690861 19 H s
102 6.790721 4 C px 323 5.352953 12 H s
Vector 75 Occ=0.000000D+00 E= 1.707968D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.427036 3 C s 130 -5.395170 5 C s
103 5.192580 4 C py 43 -4.478248 2 C s
333 -4.325138 13 H s 306 3.807833 11 C py
343 3.454566 14 H s 307 3.414207 11 C pz
132 -3.196917 5 C py 45 2.928428 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810390D-01
MO Center= -4.3D-01, 5.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.202786 2 C s 130 -9.716781 5 C s
72 7.004635 3 C s 75 -6.751202 3 C pz
133 -6.263601 5 C pz 102 6.036192 4 C px
333 5.785476 13 H s 159 -5.170439 6 C s
104 -5.141406 4 C pz 103 -4.886902 4 C py
Vector 77 Occ=0.000000D+00 E= 1.822730D-01
MO Center= 5.1D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.500534 5 C s 43 -18.363755 2 C s
104 14.818237 4 C pz 72 -13.752533 3 C s
75 12.090882 3 C pz 159 9.884304 6 C s
132 8.362532 5 C py 73 -7.712636 3 C px
102 -7.569622 4 C px 131 -6.427156 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928285D-01
MO Center= 1.7D-01, 1.7D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.930605 2 C s 72 -17.468453 3 C s
159 -15.202219 6 C s 101 9.142849 4 C s
46 -6.105447 2 C pz 73 5.413249 3 C px
131 5.016185 5 C px 74 -4.674528 3 C py
104 -4.530137 4 C pz 130 4.449708 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977755D-01
MO Center= -7.9D-02, -3.7D-02, 8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.400075 2 C s 130 -10.726630 5 C s
75 -10.636246 3 C pz 159 -10.408141 6 C s
73 10.189668 3 C px 161 -7.805430 6 C py
131 7.489291 5 C px 133 -6.477241 5 C pz
306 -6.486892 11 C py 104 -5.930477 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.022939D-01
MO Center= 2.5D-01, 1.1D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.093280 3 C s 130 -36.869545 5 C s
104 -16.695424 4 C pz 101 -13.927877 4 C s
74 10.908453 3 C py 159 10.047871 6 C s
102 9.709050 4 C px 43 -8.486877 2 C s
161 6.832355 6 C py 132 -5.587617 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072345D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.911421 3 C s 130 -31.811280 5 C s
133 -14.413379 5 C pz 219 13.624407 8 C py
74 12.762724 3 C py 75 -12.659520 3 C pz
104 -10.488900 4 C pz 162 10.539716 6 C pz
101 -10.075908 4 C s 275 9.355596 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242460D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.079750 2 C s 159 -16.249853 6 C s
72 -11.793374 3 C s 132 -9.971389 5 C py
219 -8.571373 8 C py 104 -8.374490 4 C pz
46 -7.535601 2 C pz 162 6.167432 6 C pz
101 5.964466 4 C s 102 5.728455 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350880D-01
MO Center= 4.2D-01, -4.2D-01, -6.8D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.543821 3 C s 219 -12.515658 8 C py
275 -11.566561 10 C s 130 -9.208065 5 C s
73 6.912333 3 C px 220 -5.735198 8 C pz
104 -5.106081 4 C pz 75 -4.843756 3 C pz
213 4.440491 8 C s 217 4.293510 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411826D-01
MO Center= 4.3D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.972131 5 C s 72 47.295527 3 C s
104 -26.227758 4 C pz 75 -24.069025 3 C pz
43 19.013158 2 C s 102 18.406008 4 C px
133 -15.719676 5 C pz 132 -14.095239 5 C py
73 12.672738 3 C px 103 11.434114 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460542D-01
MO Center= 5.9D-02, -9.5D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.543470 3 C s 130 -14.602177 5 C s
101 -14.438552 4 C s 159 13.273423 6 C s
43 -12.290793 2 C s 275 11.224172 10 C s
74 9.897572 3 C py 219 8.544044 8 C py
75 7.416105 3 C pz 104 -7.346008 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.518877D-01
MO Center= 4.7D-01, -6.9D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.742392 5 C s 72 22.542191 3 C s
104 -12.546633 4 C pz 75 -11.799380 3 C pz
132 -11.044298 5 C py 73 10.833534 3 C px
219 -10.129382 8 C py 43 9.880105 2 C s
133 -6.885454 5 C pz 306 6.840367 11 C py
Vector 87 Occ=0.000000D+00 E= 2.576932D-01
MO Center= 2.3D-01, 2.5D-01, 5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.463186 3 C s 130 -18.670825 5 C s
104 -11.895168 4 C pz 219 10.740604 8 C py
306 -8.560392 11 C py 101 -7.442466 4 C s
74 7.340358 3 C py 393 -5.871898 19 H s
102 4.889502 4 C px 73 4.770841 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617849D-01
MO Center= 1.5D-01, 6.9D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.162225 2 C s 72 -44.345714 3 C s
159 -40.280737 6 C s 101 25.550859 4 C s
75 -20.076063 3 C pz 74 -16.206488 3 C py
161 -14.826761 6 C py 73 12.266508 3 C px
130 11.011166 5 C s 162 -10.820357 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670935D-01
MO Center= -3.5D-01, 1.4D-01, 5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.915569 2 C s 159 -39.486446 6 C s
72 -26.232141 3 C s 75 -25.639768 3 C pz
101 22.653538 4 C s 132 -18.479516 5 C py
73 15.066572 3 C px 275 10.588759 10 C s
104 -9.958744 4 C pz 74 -9.495117 3 C py
Vector 90 Occ=0.000000D+00 E= 2.725584D-01
MO Center= -2.9D-01, 5.7D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.917728 3 C s 130 -15.713840 5 C s
43 -8.849538 2 C s 133 -7.575888 5 C pz
275 7.413243 10 C s 307 7.142230 11 C pz
101 -7.038551 4 C s 162 6.846829 6 C pz
159 6.304313 6 C s 75 -5.499239 3 C pz
Vector 91 Occ=0.000000D+00 E= 2.770853D-01
MO Center= 7.5D-01, 6.6D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.466749 2 C s 159 -29.522415 6 C s
75 -22.839378 3 C pz 133 -16.185764 5 C pz
73 13.951569 3 C px 101 13.562780 4 C s
130 -13.192458 5 C s 104 -11.494903 4 C pz
131 10.098388 5 C px 72 -8.926577 3 C s
Vector 92 Occ=0.000000D+00 E= 2.873394D-01
MO Center= -1.9D-02, -2.5D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.437525 3 C s 130 -24.504292 5 C s
275 -17.645082 10 C s 104 -13.755683 4 C pz
219 -10.124394 8 C py 102 8.676888 4 C px
132 -7.858267 5 C py 75 -6.968469 3 C pz
133 -6.412826 5 C pz 307 6.148380 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901748D-01
MO Center= -1.7D-01, 3.2D-01, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.839284 2 C s 130 -19.519961 5 C s
75 -15.029838 3 C pz 72 13.844396 3 C s
275 -13.488136 10 C s 132 -12.293746 5 C py
104 -11.903602 4 C pz 159 -10.383355 6 C s
73 9.225261 3 C px 102 7.523277 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935866D-01
MO Center= 8.0D-03, 7.4D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.622591 3 C pz 72 10.344322 3 C s
307 10.393651 11 C pz 219 -10.242260 8 C py
220 -10.285423 8 C pz 130 -8.936214 5 C s
133 -7.675132 5 C pz 73 6.137523 3 C px
162 5.936907 6 C pz 104 -5.810113 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045138D-01
MO Center= -4.5D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.315020 5 C s 43 -28.354227 2 C s
72 -26.549913 3 C s 104 25.615189 4 C pz
75 22.682653 3 C pz 132 21.379222 5 C py
159 16.676307 6 C s 102 -16.313861 4 C px
73 -13.560264 3 C px 46 9.582426 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136179D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.424808 3 C s 130 -12.140666 5 C s
43 -11.961865 2 C s 159 10.045758 6 C s
101 -8.485239 4 C s 74 7.313734 3 C py
275 5.608710 10 C s 161 4.931453 6 C py
160 -3.789804 6 C px 213 -3.695232 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231986D-01
MO Center= -5.2D-02, -4.3D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.872881 3 C s 130 -32.130616 5 C s
43 -22.049952 2 C s 159 20.262062 6 C s
101 -17.514114 4 C s 104 -14.601690 4 C pz
74 13.276441 3 C py 161 9.937095 6 C py
102 9.313872 4 C px 219 -6.598868 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291002D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.876731 3 C s 130 -32.424530 5 C s
43 17.553265 2 C s 104 -15.838731 4 C pz
75 -13.460702 3 C pz 133 -13.486430 5 C pz
74 12.639099 3 C py 102 9.950140 4 C px
73 8.299616 3 C px 131 7.998863 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388952D-01
MO Center= 4.0D-01, 2.3D-03, 9.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -8.996263 5 C s 72 8.226417 3 C s
246 6.044913 9 O s 132 -5.706987 5 C py
161 5.721888 6 C py 104 -5.579241 4 C pz
101 -5.332987 4 C s 343 5.346217 14 H s
126 -5.125264 5 C s 219 -5.089807 8 C py
Vector 100 Occ=0.000000D+00 E= 3.487130D-01
MO Center= 4.3D-01, -3.9D-01, -8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.185905 2 C s 159 -16.851968 6 C s
72 -16.441692 3 C s 74 -13.478989 3 C py
219 -11.722969 8 C py 132 -10.554825 5 C py
101 10.462315 4 C s 306 9.731790 11 C py
75 -6.274632 3 C pz 103 5.761711 4 C py
Vector 101 Occ=0.000000D+00 E= 3.576196D-01
MO Center= 6.0D-01, -2.3D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.028550 3 C s 43 21.667841 2 C s
159 -18.683559 6 C s 75 -11.689202 3 C pz
101 11.288935 4 C s 103 -11.340869 4 C py
161 -10.271526 6 C py 130 8.534239 5 C s
246 -8.376248 9 O s 73 7.457319 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596792D-01
MO Center= -4.4D-01, 6.1D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.476306 3 C s 130 -22.512496 5 C s
159 21.301830 6 C s 43 -18.656111 2 C s
74 18.158223 3 C py 101 -15.767172 4 C s
306 -10.614492 11 C py 104 -8.186069 4 C pz
275 7.671615 10 C s 393 -6.749044 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634339D-01
MO Center= 1.1D-01, 2.2D-02, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.598313 2 C s 130 -12.105176 5 C s
104 -9.372546 4 C pz 132 -7.925800 5 C py
159 -7.579399 6 C s 75 -7.356936 3 C pz
102 6.136903 4 C px 72 5.690618 3 C s
103 5.380183 4 C py 188 -4.667673 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662658D-01
MO Center= -3.3D-02, 1.5D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.109693 2 C s 159 -20.534581 6 C s
75 -12.615304 3 C pz 162 -9.978536 6 C pz
104 -9.678737 4 C pz 72 -9.029061 3 C s
130 -8.417338 5 C s 101 8.260347 4 C s
73 7.906223 3 C px 161 -7.838672 6 C py
Vector 105 Occ=0.000000D+00 E= 3.811122D-01
MO Center= 8.8D-02, 1.4D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.841440 5 C s 72 21.646969 3 C s
43 10.327611 2 C s 104 -8.873010 4 C pz
132 -8.109618 5 C py 74 7.938603 3 C py
75 -7.407301 3 C pz 188 7.163975 7 O s
14 -5.981622 1 O s 102 5.939689 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864049D-01
MO Center= -2.7D-01, 2.2D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.509884 3 C s 130 -10.994843 5 C s
104 -5.806598 4 C pz 68 4.916255 3 C s
103 4.262184 4 C py 75 -3.812298 3 C pz
102 3.665983 4 C px 300 -3.462086 11 C s
275 -3.083210 10 C s 97 2.936611 4 C s
Vector 107 Occ=0.000000D+00 E= 3.926888D-01
MO Center= 3.2D-01, -4.0D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.522765 3 C s 159 23.071484 6 C s
43 -22.802107 2 C s 101 -16.058617 4 C s
130 -14.268215 5 C s 74 13.455584 3 C py
219 9.450519 8 C py 275 9.383479 10 C s
75 8.470517 3 C pz 306 -6.971750 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292107D-01
MO Center= -2.3D-01, -5.3D-01, 3.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.905893 5 C s 72 -12.169283 3 C s
75 11.871873 3 C pz 43 -10.534366 2 C s
104 8.178413 4 C pz 159 8.056883 6 C s
73 -7.246198 3 C px 133 6.606321 5 C pz
300 6.325272 11 C s 102 -5.349829 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382266D-01
MO Center= -2.3D-02, -8.0D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.764528 2 C s 159 -7.789566 6 C s
72 -6.503284 3 C s 75 -4.734535 3 C pz
306 -4.730247 11 C py 39 -4.598812 2 C s
300 4.390339 11 C s 219 3.845385 8 C py
188 3.664855 7 O s 101 3.411546 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478656D-01
MO Center= 3.1D-01, -2.2D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.853931 2 C s 159 -27.996426 6 C s
75 -20.835982 3 C pz 101 15.063077 4 C s
72 -13.523780 3 C s 73 12.306265 3 C px
74 -10.189855 3 C py 188 8.832907 7 O s
132 -8.613546 5 C py 133 -8.285243 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606892D-01
MO Center= 3.9D-02, 1.2D+00, 3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.106945 5 C s 72 -12.301040 3 C s
75 7.337670 3 C pz 104 5.768299 4 C pz
132 4.577641 5 C py 213 4.517859 8 C s
14 -4.448790 1 O s 73 -4.400543 3 C px
219 -4.372171 8 C py 275 -4.270011 10 C s
Vector 112 Occ=0.000000D+00 E= 4.664323D-01
MO Center= 8.0D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.432839 2 C s 300 6.767912 11 C s
159 -6.060734 6 C s 188 5.417914 7 O s
155 -5.386828 6 C s 97 -4.562863 4 C s
162 4.549334 6 C pz 213 -4.133753 8 C s
130 -3.806973 5 C s 75 -3.365421 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803891D-01
MO Center= -5.0D-01, 9.5D-01, 7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.598956 3 C s 43 -15.924603 2 C s
159 13.081038 6 C s 130 -10.216086 5 C s
39 -7.465338 2 C s 101 -7.132670 4 C s
14 5.381384 1 O s 126 5.197327 5 C s
188 -4.996561 7 O s 219 -4.933831 8 C py
Vector 114 Occ=0.000000D+00 E= 4.842280D-01
MO Center= 1.3D-01, 6.2D-01, -2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.359808 2 C s 219 -4.453119 8 C py
300 4.288005 11 C s 126 4.133848 5 C s
97 -4.004426 4 C s 75 -3.932533 3 C pz
159 -3.475554 6 C s 271 -3.282134 10 C s
275 -3.158768 10 C s 101 3.042957 4 C s
Vector 115 Occ=0.000000D+00 E= 5.045293D-01
MO Center= -2.3D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.636909 4 C s 75 12.456650 3 C pz
130 12.042648 5 C s 43 -9.753923 2 C s
126 -8.269992 5 C s 159 8.202019 6 C s
73 -7.874504 3 C px 132 7.315515 5 C py
300 6.941549 11 C s 72 -5.954701 3 C s
center of mass
--------------
x = 0.06157583 y = 0.06916383 z = 0.08832125
moments of inertia (a.u.)
------------------
2951.386511413520 382.647600772183 676.878841427757
382.647600772183 1630.424369408053 -893.455854058616
676.878841427757 -893.455854058616 2142.582871756102
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.630406 -2.647503 -2.647503 5.925412
1 0 1 0 -0.868961 -0.677299 -0.677299 0.485637
1 0 0 1 -1.522791 -1.914246 -1.914246 2.305702
2 2 0 0 -47.741493 -135.982553 -135.982553 224.223613
2 1 1 0 5.465896 98.530369 98.530369 -191.594841
2 1 0 1 -1.857001 181.212304 181.212304 -364.281608
2 0 2 0 -51.890140 -500.320624 -500.320624 948.751108
2 0 1 1 -6.296831 -239.450205 -239.450205 472.603579
2 0 0 2 -46.124593 -355.633187 -355.633187 665.141782
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.525224 5.173583 4.743597 0.000009 0.000004 0.000005
2 C -2.310307 2.943101 4.273248 0.000019 -0.000019 0.000011
3 C -0.986300 1.898954 2.058474 -0.000153 0.000012 -0.000105
4 C 0.162494 3.480189 0.282555 -0.000018 0.000022 -0.000015
5 C 1.398495 2.419574 -1.753833 0.000094 -0.000015 0.000068
6 C 1.526304 -0.200380 -2.077680 -0.000630 0.000021 -0.000378
7 O 2.840651 -1.230338 -4.050597 0.000047 0.000011 0.000003
8 C 0.333710 -1.809434 -0.331840 0.001782 -0.000032 0.000407
9 O 0.323120 -4.385018 -0.384871 -0.003126 0.000053 -0.000409
10 C 0.483176 -5.749111 -2.716833 0.001502 -0.000037 0.000123
11 C -0.888855 -0.709936 1.720807 0.000455 -0.000031 0.000283
12 H -3.140330 1.506537 5.550957 -0.000014 0.000009 -0.000003
13 H 0.076453 5.503677 0.534992 -0.000017 0.000001 -0.000005
14 H 2.324837 3.617043 -3.134183 0.000028 -0.000008 0.000010
15 H 3.526679 0.105915 -5.075180 -0.000088 0.000010 -0.000054
16 H 0.024948 -7.689802 -2.227626 0.000214 -0.000035 0.000056
17 H 2.365995 -5.656614 -3.527796 -0.000057 0.000170 -0.000105
18 H -0.892595 -5.042239 -4.079097 -0.000122 -0.000138 0.000058
19 H -1.781254 -1.962430 3.069203 0.000076 0.000001 0.000049
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.38 |
----------------------------------------
| WALL | 0.01 | 15.40 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 29 -535.49138079 -3.1D-06 0.00081 0.00013 0.00762 0.02789 1922.6
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 1.21163 0.00000
2 Stretch 2 3 1.47302 0.00000
3 Stretch 2 12 1.10814 -0.00000
4 Stretch 3 4 1.39746 -0.00000
5 Stretch 3 11 1.39304 0.00000
6 Stretch 4 5 1.37987 0.00000
7 Stretch 4 13 1.08004 0.00000
8 Stretch 5 6 1.39861 0.00000
9 Stretch 5 14 1.08416 0.00000
10 Stretch 6 7 1.36777 0.00001
11 Stretch 6 8 1.40599 0.00001
12 Stretch 7 15 0.96217 0.00001
13 Stretch 8 9 1.36324 -0.00000
14 Stretch 8 11 1.39174 0.00000
15 Stretch 9 10 1.43215 -0.00000
16 Stretch 10 16 1.08650 -0.00000
17 Stretch 10 17 1.08594 -0.00000
18 Stretch 10 18 1.09069 -0.00001
19 Stretch 11 19 1.08233 -0.00000
20 Bend 1 2 3 124.99506 -0.00000
21 Bend 1 2 12 120.38048 -0.00000
22 Bend 2 3 4 121.15639 0.00000
23 Bend 2 3 11 119.43350 -0.00000
24 Bend 3 2 12 114.62446 0.00001
25 Bend 3 4 5 119.19823 -0.00001
26 Bend 3 4 13 119.47993 0.00000
27 Bend 3 11 8 122.11604 0.00001
28 Bend 3 11 19 120.40954 -0.00001
29 Bend 4 3 11 119.40922 0.00000
30 Bend 4 5 6 121.45378 0.00001
31 Bend 4 5 14 120.18201 0.00000
32 Bend 5 4 13 121.32075 0.00001
33 Bend 5 6 7 120.87238 -0.00002
34 Bend 5 6 8 119.87497 -0.00000
35 Bend 6 5 14 118.35753 -0.00001
36 Bend 6 7 15 109.21633 -0.00001
37 Bend 6 8 9 126.42652 0.00006
38 Bend 6 8 11 117.92499 -0.00001
39 Bend 7 6 8 119.24103 0.00002
40 Bend 8 9 10 121.42718 0.00007
41 Bend 8 11 19 117.47429 -0.00000
42 Bend 9 8 11 115.60232 -0.00005
43 Bend 9 10 16 104.94613 -0.00002
44 Bend 9 10 17 111.84236 -0.00000
45 Bend 9 10 18 110.92617 0.00002
46 Bend 16 10 17 109.97009 -0.00000
47 Bend 16 10 18 109.43126 0.00001
48 Bend 17 10 18 109.61945 -0.00001
49 Torsion 1 2 3 4 0.15901 0.00000
50 Torsion 1 2 3 11 -179.49730 -0.00001
51 Torsion 2 3 4 5 179.52294 -0.00001
52 Torsion 2 3 4 13 -0.10300 -0.00001
53 Torsion 2 3 11 8 -179.97603 -0.00000
54 Torsion 2 3 11 19 0.16121 -0.00000
55 Torsion 3 4 5 6 -0.01253 0.00002
56 Torsion 3 4 5 14 -179.05719 -0.00001
57 Torsion 3 11 8 6 0.91549 0.00000
58 Torsion 3 11 8 9 178.60421 0.00007
59 Torsion 4 3 2 12 -179.81388 0.00000
60 Torsion 4 3 11 8 0.36160 -0.00002
61 Torsion 4 3 11 19 -179.50116 -0.00002
62 Torsion 4 5 6 7 -177.43488 -0.00005
63 Torsion 4 5 6 8 1.31580 -0.00003
64 Torsion 5 4 3 11 -0.82067 0.00001
65 Torsion 5 6 7 15 -1.75276 -0.00004
66 Torsion 5 6 8 9 -179.13982 -0.00005
67 Torsion 5 6 8 11 -1.73048 0.00002
68 Torsion 6 5 4 13 179.60629 0.00002
69 Torsion 6 8 9 10 -29.58018 0.00081
70 Torsion 6 8 11 19 -179.21791 0.00000
71 Torsion 7 6 5 14 1.62668 -0.00003
72 Torsion 7 6 8 9 -0.36872 -0.00003
73 Torsion 7 6 8 11 177.04062 0.00004
74 Torsion 8 6 5 14 -179.62263 -0.00001
75 Torsion 8 6 7 15 179.48874 -0.00006
76 Torsion 8 9 10 16 -168.03866 -0.00022
77 Torsion 8 9 10 17 72.76356 -0.00021
78 Torsion 8 9 10 18 -49.95798 -0.00021
79 Torsion 9 8 11 19 -1.52919 0.00007
80 Torsion 10 9 8 11 152.95800 0.00074
81 Torsion 11 3 2 12 0.52982 -0.00001
82 Torsion 11 3 4 13 179.55339 0.00001
83 Torsion 13 4 5 14 0.56163 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.1D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28646E-07
Largest S eigenvalue : 8.43221E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.56D-06 6.02D-06 8.43D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1667.6
Time prior to 1st pass: 1667.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913765683 -1.12D+03 3.46D-05 3.32D-05 1672.5
d= 0,ls=0.0,diis 2 -535.4913824856 -5.92D-06 2.35D-06 2.71D-07 1677.5
d= 0,ls=0.0,diis 3 -535.4913825375 -5.20D-08 7.98D-07 1.22D-07 1682.5
Total DFT energy = -535.491382537539
One electron energy = -1881.085762670692
Coulomb energy = 836.456820580521
Exchange-Corr. energy = -72.238157551140
Nuclear repulsion energy = 581.375717103772
Numeric. integr. density = 79.999989864612
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019333D+01
MO Center= -2.7D-01, 1.3D+00, 7.0D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.433008 3 C s 88 -0.361080 4 C s
60 0.346761 3 C s 89 -0.289209 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097643D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466989 7 O s 184 0.319906 7 O s
238 0.182568 9 O s 176 -0.158477 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070985D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469752 9 O s 242 0.325504 9 O s
180 -0.200879 7 O s 184 -0.163289 7 O s
213 0.158590 8 C s 234 -0.158631 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046827D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483228 1 O s 10 0.315312 1 O s
35 0.215117 2 C s 2 -0.164867 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780713D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221777 3 C s 296 0.216803 11 C s
93 0.209598 4 C s 122 0.198396 5 C s
151 0.173757 6 C s 209 0.172711 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804629D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260308 8 C s 93 0.236924 4 C s
122 0.202200 5 C s 267 0.192727 10 C s
296 -0.177161 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783853D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270671 3 C s 151 -0.249757 6 C s
122 -0.210735 5 C s 296 0.176104 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111707D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332452 10 C s 93 -0.170244 4 C s
151 0.156817 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671917D-01
MO Center= 6.8D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218313 11 C s 35 0.201523 2 C s
151 0.174376 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445728D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229585 4 C s 35 -0.188914 2 C s
122 -0.188118 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805184D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223865 2 C s 209 0.171604 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745794D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194515 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342950D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121663 9 O py 38 0.120318 2 C pz
321 0.111048 12 H s 96 -0.109531 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088089D-01
MO Center= -1.4D-02, -5.1D-01, 6.3D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163192 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911780D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191962 3 C s 130 -0.154798 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815370D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181290 9 O px 268 0.180659 10 C px
243 0.156746 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594624D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139171 6 C s 299 0.137707 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501755D-01
MO Center= -1.2D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127276 7 O py 298 0.119655 11 C py
8 0.118697 1 O py 391 -0.115771 19 H s
10 0.115077 1 O s
Vector 29 Occ=2.000000D+00 E=-4.449373D-01
MO Center= 4.3D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.141112 10 C py
Vector 30 Occ=2.000000D+00 E=-4.342704D-01
MO Center= 4.8D-01, -3.6D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192830 7 O px 185 0.168615 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216389D-01
MO Center= -8.0D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190929 1 O py 72 -0.179838 3 C s
182 -0.164232 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065902D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219198 1 O px 36 0.188353 2 C px
11 0.182040 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957696D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194176 7 O py 186 0.159967 7 O py
96 -0.150970 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857363D-01
MO Center= 6.0D-03, 2.3D-01, 1.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183472 4 C py 66 -0.154552 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703310D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146772 7 O px 185 0.136357 7 O px
239 -0.132371 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437407D-01
MO Center= 1.2D-01, -6.3D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189187 9 O pz 245 0.175387 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.266005D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252727 9 O px 243 0.238801 9 O px
235 0.174060 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661092D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188996 5 C px 297 -0.178775 11 C px
127 0.167362 5 C px 301 -0.156360 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620301D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325185 1 O pz 13 0.302901 1 O pz
5 0.225160 1 O pz 43 0.204611 2 C s
7 -0.179899 1 O px 11 -0.167679 1 O px
322 -0.164625 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358482D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207407 9 O px 243 0.203667 9 O px
210 -0.162064 8 C px 214 -0.157463 8 C px
Vector 41 Occ=0.000000D+00 E=-6.739235D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274399 2 C px 156 0.208562 6 C px
11 -0.201627 1 O px 36 0.202422 2 C px
102 -0.188481 4 C px 7 -0.186230 1 O px
73 0.184800 3 C px 42 0.167005 2 C pz
152 0.156455 6 C px 158 0.153301 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.005834D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.528018 8 C py 305 -0.476985 11 C px
275 0.466089 10 C s 131 -0.429787 5 C px
220 0.426424 8 C pz 102 0.339824 4 C px
218 0.341502 8 C px 307 -0.315559 11 C pz
133 -0.301794 5 C pz 127 -0.280426 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471578D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718519 14 H s 275 -1.555320 10 C s
43 -1.100522 2 C s 353 1.088903 15 H s
133 1.074518 5 C pz 75 0.912227 3 C pz
131 -0.780097 5 C px 219 -0.697134 8 C py
383 0.574518 18 H s 132 -0.567011 5 C py
Vector 44 Occ=0.000000D+00 E=-3.141373D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.222131 10 C s 43 1.850384 2 C s
393 -1.614974 19 H s 383 -1.486524 18 H s
363 -1.387625 16 H s 130 -1.378199 5 C s
343 1.127619 14 H s 75 -1.076799 3 C pz
306 -1.053176 11 C py 307 1.047226 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.508890D-03
MO Center= -3.5D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.501426 3 C s 343 -2.390684 14 H s
43 2.348567 2 C s 133 -2.058855 5 C pz
393 -2.000243 19 H s 323 -1.958492 12 H s
75 -1.688330 3 C pz 130 -1.414334 5 C s
306 -1.380348 11 C py 131 1.352478 5 C px
Vector 46 Occ=0.000000D+00 E= 1.494914D-02
MO Center= -2.4D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.263592 5 C s 275 2.238015 10 C s
333 -2.212940 13 H s 393 2.085442 19 H s
43 -1.897588 2 C s 343 -1.676702 14 H s
72 -1.631441 3 C s 306 1.556477 11 C py
103 1.476835 4 C py 383 -1.240496 18 H s
Vector 47 Occ=0.000000D+00 E= 2.312563D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.486133 3 C s 130 -2.395210 5 C s
383 -2.386153 18 H s 363 2.160061 16 H s
275 -1.717883 10 C s 373 1.552685 17 H s
219 -1.215902 8 C py 75 -1.147939 3 C pz
102 0.950143 4 C px 104 -0.895965 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730498D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.523766 3 C s 130 -5.287462 5 C s
323 2.875845 12 H s 43 -2.469918 2 C s
104 -2.453938 4 C pz 101 -2.188350 4 C s
162 1.826886 6 C pz 393 -1.796283 19 H s
74 1.419620 3 C py 159 1.407045 6 C s
Vector 49 Occ=0.000000D+00 E= 2.922782D-02
MO Center= 1.7D-01, -9.1D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.114370 5 C s 43 2.969182 2 C s
363 2.981987 16 H s 333 -2.718908 13 H s
103 2.698224 4 C py 275 2.607244 10 C s
159 -2.318247 6 C s 277 1.926460 10 C py
393 1.823168 19 H s 373 -1.789963 17 H s
Vector 50 Occ=0.000000D+00 E= 3.754671D-02
MO Center= -5.5D-02, -6.6D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.168394 2 C s 159 -2.362648 6 C s
383 2.365767 18 H s 75 -2.018265 3 C pz
373 -1.994150 17 H s 333 -1.739845 13 H s
72 -1.525855 3 C s 101 1.458366 4 C s
132 -1.233258 5 C py 103 1.215508 4 C py
Vector 51 Occ=0.000000D+00 E= 4.839810D-02
MO Center= -8.3D-02, -2.1D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.104064 3 C s 343 -3.607686 14 H s
393 -3.436570 19 H s 130 -3.257662 5 C s
363 3.186387 16 H s 373 -2.762531 17 H s
333 2.735707 13 H s 133 -2.450771 5 C pz
307 2.104412 11 C pz 103 -2.039515 4 C py
Vector 52 Occ=0.000000D+00 E= 5.668224D-02
MO Center= 1.0D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.098849 14 H s 333 -4.245094 13 H s
132 -3.723984 5 C py 219 -3.011453 8 C py
101 2.741932 4 C s 103 2.727660 4 C py
393 -2.737471 19 H s 323 2.669545 12 H s
74 -2.213284 3 C py 353 -2.174191 15 H s
Vector 53 Occ=0.000000D+00 E= 6.017057D-02
MO Center= -1.3D-02, 3.6D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.855679 3 C s 130 -4.547001 5 C s
343 3.174875 14 H s 393 -2.961898 19 H s
104 -2.380142 4 C pz 333 -2.384349 13 H s
323 2.221227 12 H s 73 2.175785 3 C px
373 2.027185 17 H s 103 2.006263 4 C py
Vector 54 Occ=0.000000D+00 E= 6.682034D-02
MO Center= 5.3D-01, -7.5D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.328314 3 C s 43 -8.138193 2 C s
130 -6.205387 5 C s 101 -5.811654 4 C s
159 5.722942 6 C s 74 3.626504 3 C py
161 2.399460 6 C py 275 2.230262 10 C s
73 -1.952738 3 C px 46 1.838660 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.111509D-02
MO Center= -8.2D-01, 5.0D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.577307 3 C s 130 -8.469064 5 C s
101 -3.517581 4 C s 43 -3.247532 2 C s
104 -2.854253 4 C pz 75 -2.733785 3 C pz
159 2.404283 6 C s 307 2.362164 11 C pz
393 -2.323541 19 H s 102 2.224665 4 C px
Vector 56 Occ=0.000000D+00 E= 8.433634D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.177739 2 C s 75 -10.995322 3 C pz
159 -9.507164 6 C s 133 -8.548638 5 C pz
73 6.954745 3 C px 101 6.178007 4 C s
343 -5.646201 14 H s 131 5.520072 5 C px
130 -4.990995 5 C s 161 -4.414841 6 C py
Vector 57 Occ=0.000000D+00 E= 8.664207D-02
MO Center= -6.3D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.864647 2 C s 159 -8.928270 6 C s
101 6.515010 4 C s 75 -5.567678 3 C pz
72 -4.750449 3 C s 74 -3.985319 3 C py
333 -3.937947 13 H s 132 -3.884805 5 C py
133 -3.487540 5 C pz 103 3.020558 4 C py
Vector 58 Occ=0.000000D+00 E= 9.590502D-02
MO Center= -2.7D-01, -9.0D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.775722 2 C s 219 6.539139 8 C py
306 -4.246680 11 C py 275 3.930204 10 C s
75 -3.727879 3 C pz 373 3.584279 17 H s
133 -3.427381 5 C pz 383 -3.244194 18 H s
393 -3.194951 19 H s 130 -2.963065 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010867D-01
MO Center= 3.7D-01, -3.8D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.648762 2 C s 219 5.264093 8 C py
159 -3.333536 6 C s 306 -3.077162 11 C py
275 3.035265 10 C s 131 2.911553 5 C px
343 -2.860638 14 H s 160 -2.824433 6 C px
133 -2.582667 5 C pz 75 -2.356024 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055147D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.121460 2 C s 75 -9.510545 3 C pz
159 -9.152621 6 C s 133 -7.449194 5 C pz
275 -7.451159 10 C s 393 -6.532425 19 H s
130 -6.253708 5 C s 73 5.751335 3 C px
162 5.173104 6 C pz 101 5.091238 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122874D-01
MO Center= 5.9D-01, 1.1D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.025577 2 C s 72 -13.566890 3 C s
159 -12.547301 6 C s 132 -6.242570 5 C py
343 5.783877 14 H s 101 5.487681 4 C s
46 -4.661623 2 C pz 75 -4.627798 3 C pz
74 -4.265212 3 C py 161 -4.044666 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142491D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.888887 3 C s 275 8.873329 10 C s
307 6.250802 11 C pz 393 -6.194920 19 H s
130 -5.352349 5 C s 306 -4.766826 11 C py
305 -4.398025 11 C px 323 -3.786487 12 H s
75 -3.340519 3 C pz 74 3.023741 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188594D-01
MO Center= 4.0D-01, 5.9D-01, -8.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.071674 3 C s 130 -10.291796 5 C s
159 7.517390 6 C s 275 6.876209 10 C s
43 -6.325683 2 C s 101 -5.797192 4 C s
74 5.604709 3 C py 104 -3.838886 4 C pz
103 3.511298 4 C py 343 -3.361497 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260060D-01
MO Center= -1.3D-03, -1.7D+00, -5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.254867 3 C s 43 -14.747926 2 C s
130 -14.583608 5 C s 275 -12.240428 10 C s
159 12.100213 6 C s 219 -8.622360 8 C py
101 -7.348215 4 C s 162 5.877757 6 C pz
74 5.613382 3 C py 307 4.914327 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280453D-01
MO Center= -2.9D-01, -8.8D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.813923 2 C s 159 -9.380168 6 C s
72 -6.446685 3 C s 275 -5.507196 10 C s
101 5.131793 4 C s 75 -4.741078 3 C pz
219 4.345479 8 C py 73 4.214834 3 C px
306 -4.202112 11 C py 161 -3.770969 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314882D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.864162 3 C s 130 -6.516454 5 C s
43 4.546711 2 C s 323 -3.955218 12 H s
104 -3.807003 4 C pz 363 3.406394 16 H s
74 3.272876 3 C py 219 3.255869 8 C py
277 2.819439 10 C py 131 2.691237 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395880D-01
MO Center= -5.1D-02, -9.0D-01, 4.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.345883 16 H s 277 4.021223 10 C py
373 -3.442570 17 H s 275 2.879817 10 C s
305 -2.414855 11 C px 306 2.347885 11 C py
43 -2.153089 2 C s 74 -2.147737 3 C py
162 2.118861 6 C pz 383 -2.034678 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405773D-01
MO Center= -5.4D-01, -4.9D-01, 5.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.586359 3 C s 43 -13.155593 2 C s
159 11.687217 6 C s 101 -7.355681 4 C s
74 6.624307 3 C py 130 -6.284581 5 C s
75 5.573664 3 C pz 46 5.253915 2 C pz
161 4.262886 6 C py 220 4.272507 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.455185D-01
MO Center= -5.1D-01, 3.1D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.181590 2 C s 159 -10.517217 6 C s
132 -8.351723 5 C py 73 7.824801 3 C px
104 -7.634283 4 C pz 75 -7.370020 3 C pz
130 -7.289673 5 C s 46 -6.865180 2 C pz
323 6.150524 12 H s 101 6.099294 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492293D-01
MO Center= -3.0D-01, 2.6D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.770541 3 C s 130 -6.507624 5 C s
104 -5.421221 4 C pz 323 4.944272 12 H s
103 -4.913771 4 C py 275 -4.900769 10 C s
101 -4.753203 4 C s 159 4.670752 6 C s
102 4.063029 4 C px 43 -3.913245 2 C s
Vector 71 Occ=0.000000D+00 E= 1.505337D-01
MO Center= 5.0D-01, 1.3D+00, -7.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.160055 2 C s 159 -9.384413 6 C s
103 8.823637 4 C py 333 -8.587382 13 H s
132 -8.536463 5 C py 75 -7.833127 3 C pz
101 7.446919 4 C s 130 -6.728045 5 C s
102 5.945653 4 C px 343 5.700475 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601977D-01
MO Center= 4.2D-02, 5.4D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.427982 14 H s 132 -7.163054 5 C py
162 -5.817191 6 C pz 133 5.735740 5 C pz
72 -5.604126 3 C s 220 4.614147 8 C pz
103 4.467564 4 C py 333 -3.766119 13 H s
43 3.088120 2 C s 353 -3.045508 15 H s
Vector 73 Occ=0.000000D+00 E= 1.639333D-01
MO Center= 4.7D-01, -2.1D-01, 5.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.224823 2 C s 72 -14.958084 3 C s
159 -13.492113 6 C s 75 -10.679557 3 C pz
101 9.820142 4 C s 130 6.217374 5 C s
133 -4.947799 5 C pz 74 -4.752439 3 C py
307 4.220252 11 C pz 219 -4.164815 8 C py
Vector 74 Occ=0.000000D+00 E= 1.642172D-01
MO Center= -4.5D-01, -1.1D+00, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.936477 3 C s 130 -24.519491 5 C s
104 -11.161756 4 C pz 101 -10.692481 4 C s
74 9.613920 3 C py 43 -9.147576 2 C s
393 -9.114150 19 H s 159 8.643674 6 C s
102 7.047040 4 C px 323 5.650261 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708215D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.229475 3 C s 130 -5.238868 5 C s
103 5.193645 4 C py 43 -4.497432 2 C s
333 -4.341455 13 H s 306 3.814577 11 C py
343 3.481640 14 H s 307 3.409085 11 C pz
132 -3.189436 5 C py 45 2.930244 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810141D-01
MO Center= -4.4D-01, 5.4D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.412589 2 C s 130 -9.927348 5 C s
72 7.129988 3 C s 75 -6.890506 3 C pz
133 -6.294120 5 C pz 102 6.125707 4 C px
333 5.738682 13 H s 104 -5.313500 4 C pz
159 -5.292079 6 C s 103 -4.825910 4 C py
Vector 77 Occ=0.000000D+00 E= 1.823719D-01
MO Center= 5.2D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.400993 5 C s 43 -18.155614 2 C s
104 14.780880 4 C pz 72 -13.713283 3 C s
75 11.959189 3 C pz 159 9.773499 6 C s
132 8.377628 5 C py 73 -7.712566 3 C px
102 -7.482009 4 C px 131 -6.430550 5 C px
Vector 78 Occ=0.000000D+00 E= 1.927951D-01
MO Center= 1.7D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.885773 2 C s 72 -17.280740 3 C s
159 -15.161082 6 C s 101 9.093038 4 C s
46 -6.074412 2 C pz 73 5.438698 3 C px
131 5.042335 5 C px 74 -4.606473 3 C py
104 -4.556853 4 C pz 130 4.361575 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977839D-01
MO Center= -8.1D-02, -2.3D-02, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.459764 2 C s 75 -10.620421 3 C pz
159 -10.498576 6 C s 130 -10.363465 5 C s
73 10.155453 3 C px 161 -7.904676 6 C py
131 7.456351 5 C px 306 -6.539157 11 C py
133 -6.451878 5 C pz 104 -5.742603 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023623D-01
MO Center= 2.5D-01, 9.9D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.335443 3 C s 130 -37.264217 5 C s
104 -16.847170 4 C pz 101 -13.943212 4 C s
74 11.051965 3 C py 159 9.933913 6 C s
102 9.798299 4 C px 43 -8.227640 2 C s
161 6.734991 6 C py 132 -5.612167 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072475D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.662759 3 C s 130 -31.656519 5 C s
133 -14.392583 5 C pz 219 13.605067 8 C py
74 12.706781 3 C py 75 -12.644442 3 C pz
162 10.528524 6 C pz 104 -10.425654 4 C pz
101 -10.001565 4 C s 275 9.357567 10 C s
Vector 82 Occ=0.000000D+00 E= 2.241552D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.178208 2 C s 159 -16.302685 6 C s
72 -11.703177 3 C s 132 -10.020580 5 C py
219 -8.606093 8 C py 104 -8.449344 4 C pz
46 -7.561945 2 C pz 162 6.163997 6 C pz
101 5.997790 4 C s 102 5.770727 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350598D-01
MO Center= 4.2D-01, -4.2D-01, 2.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.595593 3 C s 219 -12.493327 8 C py
275 -11.517684 10 C s 130 -9.233927 5 C s
73 6.897935 3 C px 220 -5.730568 8 C pz
104 -5.111740 4 C pz 75 -4.820937 3 C pz
213 4.442015 8 C s 217 4.297372 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411394D-01
MO Center= 4.1D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.056473 5 C s 72 47.377533 3 C s
104 -26.264990 4 C pz 75 -24.087636 3 C pz
43 18.989455 2 C s 102 18.441941 4 C px
133 -15.733241 5 C pz 132 -14.113544 5 C py
73 12.683960 3 C px 103 11.436853 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460837D-01
MO Center= 6.0D-02, -9.7D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.494934 3 C s 130 -14.659950 5 C s
101 -14.428823 4 C s 159 13.209442 6 C s
43 -12.200097 2 C s 275 11.269159 10 C s
74 9.876275 3 C py 219 8.527359 8 C py
75 7.393512 3 C pz 104 -7.382732 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519239D-01
MO Center= 4.7D-01, -6.3D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.428940 5 C s 72 22.216325 3 C s
104 -12.394177 4 C pz 75 -11.770141 3 C pz
132 -10.985588 5 C py 73 10.836630 3 C px
219 -10.209022 8 C py 43 9.881850 2 C s
133 -6.881623 5 C pz 306 6.912826 11 C py
Vector 87 Occ=0.000000D+00 E= 2.576607D-01
MO Center= 2.3D-01, 2.5D-01, 5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.484355 3 C s 130 -18.542827 5 C s
104 -11.774361 4 C pz 219 10.736160 8 C py
306 -8.526293 11 C py 101 -7.498066 4 C s
74 7.368377 3 C py 393 -5.866834 19 H s
102 4.815984 4 C px 73 4.706899 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617671D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.335905 2 C s 72 -44.328804 3 C s
159 -40.429941 6 C s 101 25.616989 4 C s
75 -20.172523 3 C pz 74 -16.228978 3 C py
161 -14.887236 6 C py 73 12.330363 3 C px
130 11.003801 5 C s 162 -10.776436 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670909D-01
MO Center= -3.5D-01, 1.4D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.630339 2 C s 159 -39.324859 6 C s
72 -26.179648 3 C s 75 -25.481326 3 C pz
101 22.608431 4 C s 132 -18.448203 5 C py
73 14.988876 3 C px 275 10.563195 10 C s
104 -9.865865 4 C pz 74 -9.482710 3 C py
Vector 90 Occ=0.000000D+00 E= 2.725439D-01
MO Center= -2.9D-01, 5.6D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.852189 3 C s 130 -15.509936 5 C s
43 -9.203597 2 C s 133 -7.478633 5 C pz
275 7.449727 10 C s 307 7.161014 11 C pz
101 -7.118585 4 C s 162 6.926039 6 C pz
159 6.537923 6 C s 74 5.399868 3 C py
Vector 91 Occ=0.000000D+00 E= 2.770996D-01
MO Center= 7.5D-01, 7.0D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.597053 2 C s 159 -29.596192 6 C s
75 -22.979581 3 C pz 133 -16.299574 5 C pz
73 14.050213 3 C px 101 13.575235 4 C s
130 -13.413622 5 C s 104 -11.652016 4 C pz
131 10.160160 5 C px 161 -8.797374 6 C py
Vector 92 Occ=0.000000D+00 E= 2.873185D-01
MO Center= -2.3D-02, -2.7D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.607705 3 C s 130 -24.739438 5 C s
275 -17.655496 10 C s 104 -13.885444 4 C pz
219 -10.108561 8 C py 102 8.757423 4 C px
132 -7.959914 5 C py 75 -7.054096 3 C pz
133 -6.411966 5 C pz 307 6.206081 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901745D-01
MO Center= -1.6D-01, 3.3D-01, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.833046 2 C s 130 -19.538549 5 C s
75 -15.053090 3 C pz 72 13.880014 3 C s
275 -13.474629 10 C s 132 -12.304268 5 C py
104 -11.943269 4 C pz 159 -10.384425 6 C s
73 9.250331 3 C px 102 7.547419 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935402D-01
MO Center= 1.6D-03, 7.5D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.434645 3 C pz 307 10.350039 11 C pz
72 10.223616 3 C s 219 -10.217168 8 C py
220 -10.215834 8 C pz 130 -8.706859 5 C s
133 -7.591357 5 C pz 73 6.029030 3 C px
162 5.929428 6 C pz 104 -5.683369 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045084D-01
MO Center= -4.2D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.354958 5 C s 43 -28.441843 2 C s
72 -26.549972 3 C s 104 25.657152 4 C pz
75 22.733993 3 C pz 132 21.408325 5 C py
159 16.728700 6 C s 102 -16.343334 4 C px
73 -13.608626 3 C px 46 9.595593 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135981D-01
MO Center= -3.1D-01, -1.3D+00, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.453401 3 C s 130 -12.246954 5 C s
43 -11.878547 2 C s 159 10.006989 6 C s
101 -8.465066 4 C s 74 7.310475 3 C py
275 5.610130 10 C s 161 4.943098 6 C py
160 -3.792024 6 C px 213 -3.682249 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231847D-01
MO Center= -5.3D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.827174 3 C s 130 -32.177020 5 C s
43 -21.994089 2 C s 159 20.245527 6 C s
101 -17.508002 4 C s 104 -14.604740 4 C pz
74 13.296612 3 C py 161 9.923893 6 C py
102 9.311467 4 C px 219 -6.587115 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290299D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.919040 3 C s 130 -32.408849 5 C s
43 17.389266 2 C s 104 -15.818355 4 C pz
75 -13.383484 3 C pz 133 -13.441593 5 C pz
74 12.677914 3 C py 102 9.937554 4 C px
73 8.258136 3 C px 131 7.980440 5 C px
Vector 99 Occ=0.000000D+00 E= 3.389022D-01
MO Center= 4.0D-01, -2.7D-04, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.822781 5 C s 72 -7.999588 3 C s
246 -6.032300 9 O s 132 5.689075 5 C py
161 -5.711310 6 C py 104 5.482176 4 C pz
343 -5.356053 14 H s 101 5.276590 4 C s
126 5.113580 5 C s 219 5.093295 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486489D-01
MO Center= 4.4D-01, -3.9D-01, -8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.242531 2 C s 159 -16.927004 6 C s
72 -16.498872 3 C s 74 -13.500804 3 C py
219 -11.725167 8 C py 132 -10.583548 5 C py
101 10.470386 4 C s 306 9.714373 11 C py
75 -6.292179 3 C pz 103 5.736460 4 C py
Vector 101 Occ=0.000000D+00 E= 3.576557D-01
MO Center= 5.9D-01, -2.2D-01, -2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.089142 2 C s 72 -21.073230 3 C s
159 -18.112082 6 C s 75 -11.536289 3 C pz
103 -11.542712 4 C py 101 10.876726 4 C s
161 -10.195025 6 C py 246 -8.415972 9 O s
130 8.158910 5 C s 73 7.388531 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596429D-01
MO Center= -4.4D-01, 7.0D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.831949 3 C s 130 -22.790714 5 C s
159 21.545912 6 C s 43 -18.883296 2 C s
74 18.265787 3 C py 101 -15.935506 4 C s
306 -10.461152 11 C py 104 -8.258949 4 C pz
275 7.733226 10 C s 393 -6.577321 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634248D-01
MO Center= 1.2D-01, 1.5D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.843742 2 C s 130 -11.999091 5 C s
104 -9.382159 4 C pz 132 -7.917032 5 C py
159 -7.788506 6 C s 75 -7.485005 3 C pz
102 6.137695 4 C px 72 5.446376 3 C s
103 5.289793 4 C py 188 -4.621754 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662847D-01
MO Center= -3.6D-02, 1.5D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.072022 2 C s 159 -20.528201 6 C s
75 -12.583930 3 C pz 162 -9.954688 6 C pz
104 -9.655999 4 C pz 72 -9.027544 3 C s
130 -8.364274 5 C s 101 8.266189 4 C s
73 7.887083 3 C px 161 -7.839477 6 C py
Vector 105 Occ=0.000000D+00 E= 3.811727D-01
MO Center= 8.8D-02, 1.3D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.927683 5 C s 72 21.775903 3 C s
43 10.287927 2 C s 104 -8.928388 4 C pz
132 -8.122477 5 C py 74 7.951715 3 C py
75 -7.431434 3 C pz 188 7.185297 7 O s
14 -5.972955 1 O s 102 5.968180 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864189D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.187774 3 C s 130 -10.798713 5 C s
104 -5.742185 4 C pz 68 4.901655 3 C s
103 4.201367 4 C py 75 -3.820327 3 C pz
102 3.625586 4 C px 300 -3.434834 11 C s
275 -3.105950 10 C s 97 2.931352 4 C s
Vector 107 Occ=0.000000D+00 E= 3.927764D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.495386 3 C s 159 23.141224 6 C s
43 -22.885181 2 C s 101 -16.098481 4 C s
130 -14.265510 5 C s 74 13.466425 3 C py
219 9.473661 8 C py 275 9.420625 10 C s
75 8.494499 3 C pz 306 -6.972773 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291843D-01
MO Center= -2.3D-01, -5.4D-01, -3.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.914999 5 C s 72 -12.132827 3 C s
75 11.901383 3 C pz 43 -10.625512 2 C s
104 8.200428 4 C pz 159 8.105577 6 C s
73 -7.267939 3 C px 133 6.620373 5 C pz
300 6.286902 11 C s 102 -5.366012 4 C px
Vector 109 Occ=0.000000D+00 E= 4.383527D-01
MO Center= -2.6D-02, -8.1D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.577954 2 C s 159 -7.637108 6 C s
72 -6.498187 3 C s 306 -4.765652 11 C py
39 -4.597442 2 C s 75 -4.564257 3 C pz
300 4.471743 11 C s 219 3.838611 8 C py
188 3.632164 7 O s 101 3.342531 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479414D-01
MO Center= 3.1D-01, -2.0D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.024377 2 C s 159 -28.118357 6 C s
75 -20.901347 3 C pz 101 15.146352 4 C s
72 -13.579831 3 C s 73 12.361965 3 C px
74 -10.197889 3 C py 188 8.885607 7 O s
132 -8.666823 5 C py 133 -8.332890 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606700D-01
MO Center= 4.1D-02, 1.2D+00, 3.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.127300 5 C s 72 -12.161511 3 C s
75 7.460123 3 C pz 104 5.804191 4 C pz
132 4.646738 5 C py 213 4.562041 8 C s
73 -4.482267 3 C px 14 -4.455247 1 O s
219 -4.320413 8 C py 275 -4.242685 10 C s
Vector 112 Occ=0.000000D+00 E= 4.664058D-01
MO Center= 7.8D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.343823 2 C s 300 6.804948 11 C s
159 -6.011476 6 C s 155 -5.346753 6 C s
188 5.373065 7 O s 97 -4.539924 4 C s
162 4.528000 6 C pz 213 -4.107725 8 C s
130 -3.576919 5 C s 75 -3.254945 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803334D-01
MO Center= -5.0D-01, 9.5D-01, 7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.625810 3 C s 43 -15.896315 2 C s
159 13.079795 6 C s 130 -10.302326 5 C s
39 -7.458420 2 C s 101 -7.156661 4 C s
14 5.377712 1 O s 126 5.205034 5 C s
188 -4.973386 7 O s 74 4.937109 3 C py
Vector 114 Occ=0.000000D+00 E= 4.842726D-01
MO Center= 1.3D-01, 6.2D-01, -2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.231455 2 C s 219 -4.445122 8 C py
300 4.267459 11 C s 126 4.156635 5 C s
97 -3.991440 4 C s 75 -3.887367 3 C pz
159 -3.365632 6 C s 271 -3.311611 10 C s
275 -3.137984 10 C s 101 2.984837 4 C s
Vector 115 Occ=0.000000D+00 E= 5.044918D-01
MO Center= -2.3D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.627799 4 C s 75 12.451399 3 C pz
130 12.044883 5 C s 43 -9.739842 2 C s
126 -8.269072 5 C s 159 8.182613 6 C s
73 -7.876702 3 C px 132 7.309663 5 C py
300 6.943164 11 C s 72 -5.986896 3 C s
center of mass
--------------
x = 0.06187013 y = 0.06916698 z = 0.08824231
moments of inertia (a.u.)
------------------
2951.088828597461 382.656497158596 676.963358399938
382.656497158596 1630.442230690605 -893.311495978713
676.963358399938 -893.311495978713 2142.812495958107
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.630998 -2.657563 -2.657563 5.946124
1 0 1 0 -0.868828 -0.677350 -0.677350 0.485873
1 0 0 1 -1.522358 -1.911279 -1.911279 2.300200
2 2 0 0 -47.732988 -136.056297 -136.056297 224.379606
2 1 1 0 5.472126 98.523285 98.523285 -191.574444
2 1 0 1 -1.860449 181.230485 181.230485 -364.321418
2 0 2 0 -51.891868 -500.311662 -500.311662 948.731457
2 0 1 1 -6.297422 -239.413386 -239.413386 472.529350
2 0 0 2 -46.134049 -355.563184 -355.563184 664.992320
Line search:
step= 1.00 grad=-1.7D-06 hess=-7.6D-08 energy= -535.491383 mode=accept
new step= 1.00 predicted energy= -535.491383
--------
Step 30
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33663697 2.73763855 2.50991116
2 C 6.0000 -1.22291706 1.55732877 2.26094692
3 C 6.0000 -0.52188562 1.00484018 1.08915336
4 C 6.0000 0.08622140 1.84163603 0.14953548
5 C 6.0000 0.74049576 1.28044636 -0.92797130
6 C 6.0000 0.80825166 -0.10596873 -1.09934862
7 O 8.0000 1.50370109 -0.65089590 -2.14345568
8 C 6.0000 0.17710938 -0.95750247 -0.17558305
9 O 8.0000 0.17187596 -2.32046771 -0.20352184
10 C 6.0000 0.25485122 -3.04231472 -1.43766810
11 C 6.0000 -0.47023284 -0.37571572 0.91042272
12 H 1.0000 -1.66247593 0.79710668 2.93684095
13 H 1.0000 0.04066567 2.91241125 0.28317434
14 H 1.0000 1.23067454 1.91415883 -1.65839694
15 H 1.0000 1.86836719 0.05626825 -2.68446696
16 H 1.0000 0.01650445 -4.06998864 -1.17776864
17 H 1.0000 1.24951080 -2.99028428 -1.87026516
18 H 1.0000 -0.47690769 -2.67070526 -2.15609002
19 H 1.0000 -0.94266950 -1.03855184 1.62379225
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3757171038
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.9461240215 0.4858725020 2.3001999361
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28646E-07
Largest S eigenvalue : 8.43221E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.56D-06 6.02D-06 8.43D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1682.8
Time prior to 1st pass: 1682.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913825448 -1.12D+03 1.01D-06 5.24D-08 1687.7
d= 0,ls=0.0,diis 2 -535.4913825258 1.90D-08 6.93D-07 2.54D-07 1692.7
Total DFT energy = -535.491382525769
One electron energy = -1881.085726205744
Coulomb energy = 836.456751803210
Exchange-Corr. energy = -72.238125227008
Nuclear repulsion energy = 581.375717103772
Numeric. integr. density = 79.999989865042
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019333D+01
MO Center= -2.7D-01, 1.3D+00, 7.1D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.434458 3 C s 88 -0.359322 4 C s
60 0.347922 3 C s 89 -0.287802 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097653D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467024 7 O s 184 0.319933 7 O s
238 0.182489 9 O s 176 -0.158489 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070986D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469781 9 O s 242 0.325519 9 O s
180 -0.200803 7 O s 184 -0.163236 7 O s
213 0.158582 8 C s 234 -0.158641 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046811D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483219 1 O s 10 0.315307 1 O s
35 0.215126 2 C s 2 -0.164865 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780739D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221766 3 C s 296 0.216793 11 C s
93 0.209597 4 C s 122 0.198406 5 C s
151 0.173770 6 C s 209 0.172712 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804643D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260302 8 C s 93 0.236920 4 C s
122 0.202223 5 C s 267 0.192722 10 C s
296 -0.177174 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783885D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270683 3 C s 151 -0.249765 6 C s
122 -0.210707 5 C s 296 0.176097 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111730D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332452 10 C s 93 -0.170237 4 C s
151 0.156817 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671940D-01
MO Center= 6.9D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218314 11 C s 35 0.201504 2 C s
151 0.174360 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445759D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229591 4 C s 35 -0.188921 2 C s
122 -0.188103 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805187D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223877 2 C s 209 0.171617 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745854D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194498 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342967D-01
MO Center= -9.2D-02, 8.5D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121666 9 O py 38 0.120308 2 C pz
321 0.111041 12 H s 96 -0.109536 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088080D-01
MO Center= -1.4D-02, -5.1D-01, 6.3D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163189 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911785D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191953 3 C s 130 -0.154788 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815386D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181281 9 O px 268 0.180653 10 C px
243 0.156740 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594614D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139173 6 C s 299 0.137735 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501745D-01
MO Center= -1.2D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127394 7 O py 298 0.119669 11 C py
8 0.118610 1 O py 391 -0.115729 19 H s
10 0.115012 1 O s
Vector 29 Occ=2.000000D+00 E=-4.449367D-01
MO Center= 4.3D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.141137 10 C py
Vector 30 Occ=2.000000D+00 E=-4.342743D-01
MO Center= 4.8D-01, -3.6D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192845 7 O px 185 0.168628 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216368D-01
MO Center= -8.0D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191000 1 O py 72 -0.179869 3 C s
182 -0.164253 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065844D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219170 1 O px 36 0.188351 2 C px
11 0.182019 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957724D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194158 7 O py 186 0.159950 7 O py
96 -0.150964 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857367D-01
MO Center= 5.9D-03, 2.3D-01, 1.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183474 4 C py 66 -0.154564 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703315D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146749 7 O px 185 0.136336 7 O px
239 -0.132369 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437409D-01
MO Center= 1.2D-01, -6.3D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189194 9 O pz 245 0.175393 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.266002D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252726 9 O px 243 0.238800 9 O px
235 0.174059 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661101D-01
MO Center= 7.4D-02, 4.8D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188997 5 C px 297 -0.178787 11 C px
127 0.167368 5 C px 301 -0.156369 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620162D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325187 1 O pz 13 0.302906 1 O pz
5 0.225161 1 O pz 43 0.204603 2 C s
7 -0.179961 1 O px 11 -0.167738 1 O px
322 -0.164644 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358504D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207412 9 O px 243 0.203672 9 O px
210 -0.162062 8 C px 214 -0.157461 8 C px
Vector 41 Occ=0.000000D+00 E=-6.739007D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274381 2 C px 156 0.208572 6 C px
11 -0.201625 1 O px 36 0.202409 2 C px
102 -0.188482 4 C px 7 -0.186227 1 O px
73 0.184815 3 C px 42 0.166995 2 C pz
152 0.156462 6 C px 158 0.153311 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.006012D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.528007 8 C py 305 -0.476973 11 C px
275 0.466071 10 C s 131 -0.429782 5 C px
220 0.426420 8 C pz 102 0.339824 4 C px
218 0.341497 8 C px 307 -0.315556 11 C pz
133 -0.301790 5 C pz 127 -0.280427 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471802D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718419 14 H s 275 -1.555259 10 C s
43 -1.100450 2 C s 353 1.088900 15 H s
133 1.074453 5 C pz 75 0.912170 3 C pz
131 -0.780052 5 C px 219 -0.697087 8 C py
383 0.574516 18 H s 132 -0.566989 5 C py
Vector 44 Occ=0.000000D+00 E=-3.142406D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.222200 10 C s 43 1.850294 2 C s
393 -1.614835 19 H s 383 -1.486609 18 H s
363 -1.387591 16 H s 130 -1.378160 5 C s
343 1.127660 14 H s 75 -1.076757 3 C pz
306 -1.053073 11 C py 307 1.047154 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.508949D-03
MO Center= -3.5D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.501542 3 C s 343 -2.390805 14 H s
43 2.348547 2 C s 133 -2.058910 5 C pz
393 -2.000358 19 H s 323 -1.958423 12 H s
75 -1.688377 3 C pz 130 -1.414399 5 C s
306 -1.380414 11 C py 131 1.352529 5 C px
Vector 46 Occ=0.000000D+00 E= 1.494856D-02
MO Center= -2.4D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.263838 5 C s 275 2.237983 10 C s
333 -2.212737 13 H s 393 2.085542 19 H s
43 -1.897657 2 C s 343 -1.676826 14 H s
72 -1.631645 3 C s 306 1.556512 11 C py
103 1.476680 4 C py 383 -1.240529 18 H s
Vector 47 Occ=0.000000D+00 E= 2.312496D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.486693 3 C s 130 -2.395791 5 C s
383 -2.386406 18 H s 363 2.160281 16 H s
275 -1.717878 10 C s 373 1.552742 17 H s
219 -1.215965 8 C py 75 -1.148063 3 C pz
102 0.950217 4 C px 104 -0.896240 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730426D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.523226 3 C s 130 -5.287367 5 C s
323 2.875699 12 H s 43 -2.469507 2 C s
104 -2.453832 4 C pz 101 -2.188149 4 C s
162 1.826892 6 C pz 393 -1.795742 19 H s
74 1.419543 3 C py 159 1.406654 6 C s
Vector 49 Occ=0.000000D+00 E= 2.922748D-02
MO Center= 1.7D-01, -9.1D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.113473 5 C s 43 2.969694 2 C s
363 2.981921 16 H s 333 -2.718841 13 H s
103 2.698080 4 C py 275 2.607540 10 C s
159 -2.318532 6 C s 277 1.926507 10 C py
393 1.823332 19 H s 373 -1.790274 17 H s
Vector 50 Occ=0.000000D+00 E= 3.754626D-02
MO Center= -5.5D-02, -6.6D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.168550 2 C s 159 -2.362748 6 C s
383 2.365618 18 H s 75 -2.018394 3 C pz
373 -1.994160 17 H s 333 -1.739742 13 H s
72 -1.525760 3 C s 101 1.458401 4 C s
132 -1.233213 5 C py 103 1.215453 4 C py
Vector 51 Occ=0.000000D+00 E= 4.839847D-02
MO Center= -8.3D-02, -2.1D-01, 4.8D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.104321 3 C s 343 -3.607847 14 H s
393 -3.436758 19 H s 130 -3.257694 5 C s
363 3.186307 16 H s 373 -2.762391 17 H s
333 2.736116 13 H s 133 -2.450742 5 C pz
307 2.104390 11 C pz 103 -2.039821 4 C py
Vector 52 Occ=0.000000D+00 E= 5.668196D-02
MO Center= 1.0D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.098420 14 H s 333 -4.244880 13 H s
132 -3.723879 5 C py 219 -3.011530 8 C py
101 2.742222 4 C s 103 2.727489 4 C py
393 -2.737186 19 H s 323 2.669372 12 H s
74 -2.213440 3 C py 353 -2.174050 15 H s
Vector 53 Occ=0.000000D+00 E= 6.017030D-02
MO Center= -1.3D-02, 3.6D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.855350 3 C s 130 -4.546969 5 C s
343 3.175343 14 H s 393 -2.962258 19 H s
104 -2.380181 4 C pz 333 -2.384810 13 H s
323 2.221550 12 H s 73 2.175871 3 C px
373 2.027086 17 H s 103 2.006562 4 C py
Vector 54 Occ=0.000000D+00 E= 6.681933D-02
MO Center= 5.3D-01, -7.5D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.327089 3 C s 43 -8.137708 2 C s
130 -6.204511 5 C s 101 -5.811255 4 C s
159 5.722592 6 C s 74 3.626257 3 C py
161 2.399380 6 C py 275 2.230168 10 C s
73 -1.952881 3 C px 46 1.838524 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.111449D-02
MO Center= -8.2D-01, 5.0D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.578049 3 C s 130 -8.469699 5 C s
101 -3.517929 4 C s 43 -3.247825 2 C s
104 -2.854454 4 C pz 75 -2.733877 3 C pz
159 2.404469 6 C s 307 2.362361 11 C pz
393 -2.323740 19 H s 102 2.224874 4 C px
Vector 56 Occ=0.000000D+00 E= 8.433491D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.179875 2 C s 75 -10.996216 3 C pz
159 -9.508604 6 C s 133 -8.549210 5 C pz
73 6.955208 3 C px 101 6.179004 4 C s
343 -5.645979 14 H s 131 5.520336 5 C px
130 -4.991371 5 C s 161 -4.414947 6 C py
Vector 57 Occ=0.000000D+00 E= 8.664202D-02
MO Center= -6.4D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.861827 2 C s 159 -8.926689 6 C s
101 6.513922 4 C s 75 -5.565761 3 C pz
72 -4.750507 3 C s 74 -3.984970 3 C py
333 -3.937994 13 H s 132 -3.884294 5 C py
133 -3.486180 5 C pz 103 3.020422 4 C py
Vector 58 Occ=0.000000D+00 E= 9.590482D-02
MO Center= -2.7D-01, -9.0D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.774373 2 C s 219 6.538796 8 C py
306 -4.246432 11 C py 275 3.930191 10 C s
75 -3.727298 3 C pz 373 3.584294 17 H s
133 -3.426893 5 C pz 383 -3.244441 18 H s
393 -3.194774 19 H s 130 -2.962610 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010861D-01
MO Center= 3.7D-01, -3.8D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.647738 2 C s 219 5.264624 8 C py
159 -3.332653 6 C s 306 -3.077284 11 C py
275 3.035740 10 C s 131 2.911554 5 C px
343 -2.860865 14 H s 160 -2.824433 6 C px
133 -2.582529 5 C pz 75 -2.355620 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055139D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.119699 2 C s 75 -9.509971 3 C pz
159 -9.151312 6 C s 133 -7.449214 5 C pz
275 -7.451340 10 C s 393 -6.532276 19 H s
130 -6.253477 5 C s 73 5.750913 3 C px
162 5.173108 6 C pz 101 5.090528 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122865D-01
MO Center= 5.9D-01, 1.1D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.025904 2 C s 72 -13.564042 3 C s
159 -12.547004 6 C s 132 -6.242699 5 C py
343 5.783269 14 H s 101 5.487439 4 C s
46 -4.661459 2 C pz 75 -4.628645 3 C pz
74 -4.264424 3 C py 161 -4.044517 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142488D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.888585 3 C s 275 8.873860 10 C s
307 6.250663 11 C pz 393 -6.194740 19 H s
130 -5.352194 5 C s 306 -4.766621 11 C py
305 -4.397948 11 C px 323 -3.786294 12 H s
75 -3.340565 3 C pz 74 3.023561 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188591D-01
MO Center= 4.0D-01, 5.9D-01, -8.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.071207 3 C s 130 -10.291182 5 C s
159 7.517431 6 C s 275 6.875773 10 C s
43 -6.325960 2 C s 101 -5.797053 4 C s
74 5.604545 3 C py 104 -3.838665 4 C pz
103 3.511431 4 C py 343 -3.361964 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260055D-01
MO Center= -1.4D-03, -1.7D+00, -5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.256095 3 C s 43 -14.748563 2 C s
130 -14.584128 5 C s 275 -12.240049 10 C s
159 12.100898 6 C s 219 -8.622301 8 C py
101 -7.348524 4 C s 162 5.877997 6 C pz
74 5.613774 3 C py 307 4.914561 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280447D-01
MO Center= -2.9D-01, -8.8D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.813529 2 C s 159 -9.379623 6 C s
72 -6.445137 3 C s 275 -5.507089 10 C s
101 5.131453 4 C s 75 -4.741174 3 C pz
219 4.345476 8 C py 73 4.214954 3 C px
306 -4.202372 11 C py 161 -3.770794 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314880D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.864342 3 C s 130 -6.516427 5 C s
43 4.546453 2 C s 323 -3.955105 12 H s
104 -3.806937 4 C pz 363 3.406539 16 H s
74 3.272716 3 C py 219 3.255660 8 C py
277 2.819484 10 C py 131 2.691181 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395874D-01
MO Center= -5.1D-02, -9.0D-01, 4.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.346020 16 H s 277 4.021205 10 C py
373 -3.442376 17 H s 275 2.879421 10 C s
305 -2.415018 11 C px 306 2.347673 11 C py
43 -2.152062 2 C s 74 -2.148058 3 C py
162 2.119130 6 C pz 383 -2.034970 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405766D-01
MO Center= -5.4D-01, -4.9D-01, 5.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.587038 3 C s 43 -13.155665 2 C s
159 11.687306 6 C s 101 -7.355790 4 C s
74 6.624281 3 C py 130 -6.285274 5 C s
75 5.573501 3 C pz 46 5.253602 2 C pz
161 4.263061 6 C py 220 4.272602 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.455183D-01
MO Center= -5.1D-01, 3.1D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.182297 2 C s 159 -10.518039 6 C s
132 -8.351228 5 C py 73 7.824802 3 C px
104 -7.633875 4 C pz 75 -7.370227 3 C pz
130 -7.288416 5 C s 46 -6.865562 2 C pz
323 6.150806 12 H s 101 6.099771 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492292D-01
MO Center= -3.0D-01, 2.6D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.768114 3 C s 130 -6.507885 5 C s
104 -5.421423 4 C pz 323 4.943293 12 H s
103 -4.910888 4 C py 275 -4.902661 10 C s
101 -4.750371 4 C s 159 4.667785 6 C s
102 4.064248 4 C px 43 -3.908209 2 C s
Vector 71 Occ=0.000000D+00 E= 1.505333D-01
MO Center= 5.0D-01, 1.3D+00, -7.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.162120 2 C s 159 -9.386394 6 C s
103 8.825366 4 C py 333 -8.588815 13 H s
132 -8.537145 5 C py 75 -7.833719 3 C pz
101 7.448664 4 C s 130 -6.726558 5 C s
102 5.944537 4 C px 343 5.700144 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601973D-01
MO Center= 4.2D-02, 5.4D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.428652 14 H s 132 -7.163780 5 C py
162 -5.817346 6 C pz 133 5.735980 5 C pz
72 -5.604181 3 C s 220 4.614083 8 C pz
103 4.468643 4 C py 333 -3.767019 13 H s
43 3.088962 2 C s 353 -3.045659 15 H s
Vector 73 Occ=0.000000D+00 E= 1.639329D-01
MO Center= 4.7D-01, -2.1D-01, 5.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.222673 2 C s 72 -14.951023 3 C s
159 -13.490240 6 C s 75 -10.680390 3 C pz
101 9.817790 4 C s 130 6.211769 5 C s
133 -4.948151 5 C pz 74 -4.750472 3 C py
307 4.221583 11 C pz 219 -4.164606 8 C py
Vector 74 Occ=0.000000D+00 E= 1.642167D-01
MO Center= -4.5D-01, -1.0D+00, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.939974 3 C s 130 -24.520721 5 C s
104 -11.162090 4 C pz 101 -10.695063 4 C s
74 9.614912 3 C py 43 -9.152285 2 C s
393 -9.113706 19 H s 159 8.647413 6 C s
102 7.046473 4 C px 323 5.650166 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708209D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.228967 3 C s 130 -5.238595 5 C s
103 5.193560 4 C py 43 -4.497053 2 C s
333 -4.341356 13 H s 306 3.814527 11 C py
343 3.481601 14 H s 307 3.408870 11 C pz
132 -3.189416 5 C py 45 2.930144 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810139D-01
MO Center= -4.4D-01, 5.4D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.410000 2 C s 130 -9.926119 5 C s
72 7.130042 3 C s 75 -6.889216 3 C pz
133 -6.293274 5 C pz 102 6.125340 4 C px
333 5.738741 13 H s 104 -5.312379 4 C pz
159 -5.290387 6 C s 103 -4.826160 4 C py
Vector 77 Occ=0.000000D+00 E= 1.823709D-01
MO Center= 5.2D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.400020 5 C s 43 -18.156305 2 C s
104 14.780391 4 C pz 72 -13.711984 3 C s
75 11.959302 3 C pz 159 9.773936 6 C s
132 8.377176 5 C py 73 -7.712368 3 C px
102 -7.481887 4 C px 131 -6.430503 5 C px
Vector 78 Occ=0.000000D+00 E= 1.927939D-01
MO Center= 1.7D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.885104 2 C s 72 -17.277607 3 C s
159 -15.160242 6 C s 101 9.091949 4 C s
46 -6.074121 2 C pz 73 5.438968 3 C px
131 5.042777 5 C px 74 -4.605241 3 C py
104 -4.557449 4 C pz 130 4.359269 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977835D-01
MO Center= -8.1D-02, -2.3D-02, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.459703 2 C s 75 -10.620438 3 C pz
159 -10.498374 6 C s 130 -10.364300 5 C s
73 10.155554 3 C px 161 -7.904516 6 C py
131 7.456285 5 C px 306 -6.539103 11 C py
133 -6.451854 5 C pz 104 -5.742971 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023617D-01
MO Center= 2.5D-01, 9.9D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.334603 3 C s 130 -37.262978 5 C s
104 -16.847080 4 C pz 101 -13.943110 4 C s
74 11.051414 3 C py 159 9.934466 6 C s
102 9.798100 4 C px 43 -8.228401 2 C s
161 6.734997 6 C py 132 -5.612066 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072454D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.666970 3 C s 130 -31.659030 5 C s
133 -14.392551 5 C pz 219 13.604221 8 C py
74 12.707801 3 C py 75 -12.644290 3 C pz
162 10.528944 6 C pz 104 -10.426367 4 C pz
101 -10.003111 4 C s 275 9.357244 10 C s
Vector 82 Occ=0.000000D+00 E= 2.241547D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.178394 2 C s 159 -16.302873 6 C s
72 -11.704624 3 C s 132 -10.020336 5 C py
219 -8.606290 8 C py 104 -8.448870 4 C pz
46 -7.562003 2 C pz 162 6.163891 6 C pz
101 5.998258 4 C s 102 5.770345 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350590D-01
MO Center= 4.2D-01, -4.2D-01, 2.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.592290 3 C s 219 -12.493341 8 C py
275 -11.518037 10 C s 130 -9.230331 5 C s
73 6.897379 3 C px 220 -5.730287 8 C pz
104 -5.109891 4 C pz 75 -4.819655 3 C pz
213 4.441889 8 C s 217 4.297467 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411386D-01
MO Center= 4.1D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.055493 5 C s 72 47.375978 3 C s
104 -26.264551 4 C pz 75 -24.088560 3 C pz
43 18.990914 2 C s 102 18.441528 4 C px
133 -15.733821 5 C pz 132 -14.113589 5 C py
73 12.684738 3 C px 103 11.436925 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460832D-01
MO Center= 6.0D-02, -9.7D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.497337 3 C s 130 -14.662450 5 C s
101 -14.428961 4 C s 159 13.209191 6 C s
43 -12.199260 2 C s 275 11.269367 10 C s
74 9.876615 3 C py 219 8.527418 8 C py
75 7.392310 3 C pz 104 -7.384094 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519223D-01
MO Center= 4.7D-01, -6.3D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.428040 5 C s 72 22.218446 3 C s
104 -12.392705 4 C pz 75 -11.767834 3 C pz
132 -10.985412 5 C py 73 10.834674 3 C px
219 -10.211079 8 C py 43 9.876200 2 C s
133 -6.880499 5 C pz 306 6.914271 11 C py
Vector 87 Occ=0.000000D+00 E= 2.576596D-01
MO Center= 2.3D-01, 2.5D-01, 5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.475557 3 C s 130 -18.544316 5 C s
104 -11.777179 4 C pz 219 10.735006 8 C py
306 -8.525543 11 C py 101 -7.490642 4 C s
74 7.363841 3 C py 393 -5.866500 19 H s
102 4.817336 4 C px 73 4.712608 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617670D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.332939 2 C s 72 -44.330763 3 C s
159 -40.429128 6 C s 101 25.617383 4 C s
75 -20.171262 3 C pz 74 -16.230426 3 C py
161 -14.886396 6 C py 73 12.329007 3 C px
130 11.007091 5 C s 162 -10.776165 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670911D-01
MO Center= -3.5D-01, 1.4D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.631595 2 C s 159 -39.326204 6 C s
72 -26.179336 3 C s 75 -25.483216 3 C pz
101 22.609412 4 C s 132 -18.448195 5 C py
73 14.989777 3 C px 275 10.563671 10 C s
104 -9.865859 4 C pz 74 -9.483218 3 C py
Vector 90 Occ=0.000000D+00 E= 2.725450D-01
MO Center= -2.9D-01, 5.6D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.853683 3 C s 130 -15.506708 5 C s
43 -9.211668 2 C s 133 -7.478026 5 C pz
275 7.448012 10 C s 307 7.159843 11 C pz
101 -7.121003 4 C s 162 6.926069 6 C pz
159 6.542774 6 C s 74 5.400298 3 C py
Vector 91 Occ=0.000000D+00 E= 2.770974D-01
MO Center= 7.5D-01, 7.0D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.598004 2 C s 159 -29.596496 6 C s
75 -22.980133 3 C pz 133 -16.299907 5 C pz
73 14.050562 3 C px 101 13.575384 4 C s
130 -13.414968 5 C s 104 -11.652570 4 C pz
131 10.160292 5 C px 161 -8.797206 6 C py
Vector 92 Occ=0.000000D+00 E= 2.873181D-01
MO Center= -2.2D-02, -2.7D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.615884 3 C s 130 -24.751394 5 C s
275 -17.661593 10 C s 104 -13.892807 4 C pz
219 -10.112083 8 C py 102 8.762147 4 C px
132 -7.966897 5 C py 75 -7.063323 3 C pz
133 -6.416271 5 C pz 307 6.209208 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901753D-01
MO Center= -1.7D-01, 3.3D-01, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.831467 2 C s 130 -19.526170 5 C s
75 -15.049444 3 C pz 72 13.865383 3 C s
275 -13.466560 10 C s 132 -12.299620 5 C py
104 -11.936264 4 C pz 159 -10.385450 6 C s
73 9.248196 3 C px 102 7.542928 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935400D-01
MO Center= 1.5D-03, 7.5D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.431482 3 C pz 307 10.348388 11 C pz
72 10.221702 3 C s 219 -10.215870 8 C py
220 -10.214444 8 C pz 130 -8.703742 5 C s
133 -7.589912 5 C pz 73 6.027404 3 C px
162 5.928751 6 C pz 104 -5.681463 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045083D-01
MO Center= -4.2D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.357742 5 C s 43 -28.442813 2 C s
72 -26.552923 3 C s 104 25.658634 4 C pz
75 22.735113 3 C pz 132 21.408736 5 C py
159 16.728988 6 C s 102 -16.344290 4 C px
73 -13.609247 3 C px 46 9.595656 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135978D-01
MO Center= -3.1D-01, -1.3D+00, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.451430 3 C s 130 -12.243892 5 C s
43 -11.880931 2 C s 159 10.008432 6 C s
101 -8.464959 4 C s 74 7.309999 3 C py
275 5.610284 10 C s 161 4.942895 6 C py
160 -3.791704 6 C px 213 -3.682038 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231849D-01
MO Center= -5.3D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.824187 3 C s 130 -32.173598 5 C s
43 -21.996332 2 C s 159 20.246846 6 C s
101 -17.507735 4 C s 104 -14.602830 4 C pz
74 13.295728 3 C py 161 9.923872 6 C py
102 9.310294 4 C px 219 -6.586483 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290299D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.921895 3 C s 130 -32.409953 5 C s
43 17.386319 2 C s 104 -15.818716 4 C pz
75 -13.382506 3 C pz 133 -13.441260 5 C pz
74 12.678510 3 C py 102 9.937768 4 C px
73 8.257595 3 C px 131 7.980254 5 C px
Vector 99 Occ=0.000000D+00 E= 3.389017D-01
MO Center= 4.0D-01, -2.3D-04, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.824471 5 C s 72 -8.003735 3 C s
246 -6.032272 9 O s 132 5.689195 5 C py
161 -5.712496 6 C py 104 5.482572 4 C pz
343 -5.356318 14 H s 101 5.278290 4 C s
126 5.114045 5 C s 219 5.093507 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486483D-01
MO Center= 4.4D-01, -3.9D-01, -8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.240032 2 C s 159 -16.925747 6 C s
72 -16.500824 3 C s 74 -13.500831 3 C py
219 -11.724862 8 C py 132 -10.582372 5 C py
101 10.470110 4 C s 306 9.714337 11 C py
75 -6.290606 3 C pz 103 5.736187 4 C py
Vector 101 Occ=0.000000D+00 E= 3.576547D-01
MO Center= 5.9D-01, -2.2D-01, -2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.085950 2 C s 72 -21.063658 3 C s
159 -18.108171 6 C s 75 -11.536253 3 C pz
103 -11.542469 4 C py 101 10.873787 4 C s
161 -10.193843 6 C py 246 -8.415564 9 O s
130 8.152964 5 C s 73 7.388544 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596428D-01
MO Center= -4.4D-01, 6.9D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.834482 3 C s 130 -22.788030 5 C s
159 21.552485 6 C s 43 -18.892854 2 C s
74 18.267999 3 C py 101 -15.938935 4 C s
306 -10.460826 11 C py 104 -8.255766 4 C pz
275 7.735010 10 C s 393 -6.576610 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634243D-01
MO Center= 1.1D-01, 1.5D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.847726 2 C s 130 -12.007683 5 C s
104 -9.387309 4 C pz 132 -7.918648 5 C py
159 -7.788236 6 C s 75 -7.486484 3 C pz
102 6.140784 4 C px 72 5.455213 3 C s
103 5.287868 4 C py 188 -4.625152 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662833D-01
MO Center= -3.6D-02, 1.5D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.068070 2 C s 159 -20.526343 6 C s
75 -12.582027 3 C pz 162 -9.953357 6 C pz
104 -9.653314 4 C pz 72 -9.029722 3 C s
130 -8.360382 5 C s 101 8.265207 4 C s
73 7.886038 3 C px 161 -7.839281 6 C py
Vector 105 Occ=0.000000D+00 E= 3.811726D-01
MO Center= 8.8D-02, 1.2D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.930649 5 C s 72 21.779057 3 C s
43 10.288880 2 C s 104 -8.929977 4 C pz
132 -8.123345 5 C py 74 7.952488 3 C py
75 -7.432689 3 C pz 188 7.185061 7 O s
14 -5.972736 1 O s 102 5.969168 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864186D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.187497 3 C s 130 -10.797143 5 C s
104 -5.741762 4 C pz 68 4.902097 3 C s
103 4.200530 4 C py 75 -3.818735 3 C pz
102 3.625244 4 C px 300 -3.434536 11 C s
275 -3.104986 10 C s 97 2.932263 4 C s
Vector 107 Occ=0.000000D+00 E= 3.927754D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.493644 3 C s 159 23.139883 6 C s
43 -22.883625 2 C s 101 -16.097755 4 C s
130 -14.264914 5 C s 74 13.466060 3 C py
219 9.473790 8 C py 275 9.420655 10 C s
75 8.494079 3 C pz 306 -6.972728 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291841D-01
MO Center= -2.3D-01, -5.4D-01, -4.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.915234 5 C s 72 -12.132753 3 C s
75 11.901533 3 C pz 43 -10.626414 2 C s
104 8.200677 4 C pz 159 8.105876 6 C s
73 -7.268065 3 C px 133 6.620480 5 C pz
300 6.286307 11 C s 102 -5.366181 4 C px
Vector 109 Occ=0.000000D+00 E= 4.383523D-01
MO Center= -2.6D-02, -8.1D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.577267 2 C s 159 -7.636534 6 C s
72 -6.500636 3 C s 306 -4.766377 11 C py
39 -4.597176 2 C s 75 -4.562834 3 C pz
300 4.472066 11 C s 219 3.839388 8 C py
188 3.631931 7 O s 101 3.342445 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479399D-01
MO Center= 3.1D-01, -2.0D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.024926 2 C s 159 -28.118761 6 C s
75 -20.901300 3 C pz 101 15.146624 4 C s
72 -13.580773 3 C s 73 12.361928 3 C px
74 -10.198193 3 C py 188 8.885573 7 O s
132 -8.666681 5 C py 133 -8.332908 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606699D-01
MO Center= 4.1D-02, 1.2D+00, 3.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.126817 5 C s 72 -12.159254 3 C s
75 7.460962 3 C pz 104 5.804245 4 C pz
132 4.647043 5 C py 213 4.562606 8 C s
73 -4.482757 3 C px 14 -4.455011 1 O s
219 -4.320651 8 C py 275 -4.242629 10 C s
Vector 112 Occ=0.000000D+00 E= 4.664040D-01
MO Center= 7.8D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.344500 2 C s 300 6.805257 11 C s
159 -6.011985 6 C s 155 -5.346706 6 C s
188 5.373213 7 O s 97 -4.539857 4 C s
162 4.527916 6 C pz 213 -4.107535 8 C s
130 -3.576100 5 C s 75 -3.254870 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803340D-01
MO Center= -5.0D-01, 9.5D-01, 7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.625726 3 C s 43 -15.896318 2 C s
159 13.079709 6 C s 130 -10.302947 5 C s
39 -7.458570 2 C s 101 -7.157308 4 C s
14 5.377779 1 O s 126 5.204455 5 C s
188 -4.972698 7 O s 74 4.937155 3 C py
Vector 114 Occ=0.000000D+00 E= 4.842710D-01
MO Center= 1.3D-01, 6.2D-01, -2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.228724 2 C s 219 -4.446175 8 C py
300 4.267639 11 C s 126 4.157796 5 C s
97 -3.992311 4 C s 75 -3.887473 3 C pz
159 -3.363302 6 C s 271 -3.311249 10 C s
275 -3.138217 10 C s 101 2.983408 4 C s
Vector 115 Occ=0.000000D+00 E= 5.044914D-01
MO Center= -2.3D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.627738 4 C s 75 12.452225 3 C pz
130 12.043747 5 C s 43 -9.742786 2 C s
126 -8.268484 5 C s 159 8.184785 6 C s
73 -7.877183 3 C px 132 7.310029 5 C py
300 6.943844 11 C s 72 -5.983724 3 C s
center of mass
--------------
x = 0.06187013 y = 0.06916698 z = 0.08824231
moments of inertia (a.u.)
------------------
2951.088828597461 382.656497158596 676.963358399938
382.656497158596 1630.442230690605 -893.311495978713
676.963358399938 -893.311495978713 2142.812495958107
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.630862 -2.657631 -2.657631 5.946124
1 0 1 0 -0.868607 -0.677240 -0.677240 0.485873
1 0 0 1 -1.522099 -1.911150 -1.911150 2.300200
2 2 0 0 -47.732973 -136.056289 -136.056289 224.379606
2 1 1 0 5.471557 98.523000 98.523000 -191.574444
2 1 0 1 -1.860657 181.230381 181.230381 -364.321418
2 0 2 0 -51.890185 -500.310821 -500.310821 948.731457
2 0 1 1 -6.296516 -239.412933 -239.412933 472.529350
2 0 0 2 -46.133698 -355.563009 -355.563009 664.992320
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.525878 5.173387 4.743044 0.000011 0.000007 0.000006
2 C -2.310978 2.942925 4.272570 0.000017 -0.000019 0.000009
3 C -0.986221 1.898873 2.058201 -0.000146 0.000010 -0.000102
4 C 0.162935 3.480187 0.282581 -0.000023 0.000021 -0.000027
5 C 1.399334 2.419693 -1.753611 0.000092 -0.000012 0.000072
6 C 1.527374 -0.200252 -2.077468 -0.000618 0.000022 -0.000375
7 O 2.841583 -1.230015 -4.050544 0.000025 0.000016 -0.000014
8 C 0.334688 -1.809417 -0.331804 0.001811 -0.000028 0.000407
9 O 0.324798 -4.385048 -0.384601 -0.003151 0.000051 -0.000401
10 C 0.481599 -5.749141 -2.716799 0.001509 -0.000034 0.000123
11 C -0.888611 -0.710000 1.720449 0.000451 -0.000026 0.000282
12 H -3.141624 1.506313 5.549825 -0.000017 0.000007 -0.000002
13 H 0.076847 5.503659 0.535122 -0.000014 -0.000002 -0.000002
14 H 2.325638 3.617236 -3.133916 0.000026 -0.000010 0.000010
15 H 3.530702 0.106332 -5.072907 -0.000080 0.000003 -0.000040
16 H 0.031189 -7.691163 -2.225660 0.000222 -0.000038 0.000056
17 H 2.361233 -5.650818 -3.534289 -0.000058 0.000179 -0.000112
18 H -0.901225 -5.046901 -4.074419 -0.000129 -0.000144 0.000060
19 H -1.781387 -1.962578 3.068522 0.000071 -0.000001 0.000049
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.29 |
----------------------------------------
| WALL | 0.01 | 15.38 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 30 -535.49138253 -1.7D-06 0.00081 0.00013 0.00229 0.00861 1973.2
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.21163 0.00001
2 Stretch 2 3 1.47302 0.00000
3 Stretch 2 12 1.10814 0.00000
4 Stretch 3 4 1.39746 -0.00000
5 Stretch 3 11 1.39304 -0.00000
6 Stretch 4 5 1.37987 -0.00000
7 Stretch 4 13 1.08004 -0.00000
8 Stretch 5 6 1.39861 -0.00000
9 Stretch 5 14 1.08415 -0.00000
10 Stretch 6 7 1.36776 0.00000
11 Stretch 6 8 1.40598 0.00001
12 Stretch 7 15 0.96216 -0.00000
13 Stretch 8 9 1.36326 -0.00000
14 Stretch 8 11 1.39174 0.00000
15 Stretch 9 10 1.43215 -0.00000
16 Stretch 10 16 1.08649 0.00000
17 Stretch 10 17 1.08591 0.00000
18 Stretch 10 18 1.09073 -0.00000
19 Stretch 11 19 1.08233 0.00000
20 Bend 1 2 3 124.99491 -0.00000
21 Bend 1 2 12 120.38052 -0.00000
22 Bend 2 3 4 121.15660 0.00000
23 Bend 2 3 11 119.43422 -0.00000
24 Bend 3 2 12 114.62456 0.00001
25 Bend 3 4 5 119.19887 -0.00001
26 Bend 3 4 13 119.47919 -0.00000
27 Bend 3 11 8 122.11690 0.00001
28 Bend 3 11 19 120.40959 -0.00000
29 Bend 4 3 11 119.40826 0.00000
30 Bend 4 5 6 121.45358 0.00001
31 Bend 4 5 14 120.18255 0.00000
32 Bend 5 4 13 121.32085 0.00001
33 Bend 5 6 7 120.87106 -0.00002
34 Bend 5 6 8 119.87531 -0.00000
35 Bend 6 5 14 118.35728 -0.00001
36 Bend 6 7 15 109.21560 -0.00001
37 Bend 6 8 9 126.42541 0.00006
38 Bend 6 8 11 117.92455 -0.00001
39 Bend 7 6 8 119.24228 0.00002
40 Bend 8 9 10 121.42336 0.00007
41 Bend 8 11 19 117.47338 -0.00000
42 Bend 9 8 11 115.60372 -0.00005
43 Bend 9 10 16 104.94523 -0.00002
44 Bend 9 10 17 111.85222 -0.00000
45 Bend 9 10 18 110.91633 0.00002
46 Bend 16 10 17 109.97155 -0.00000
47 Bend 16 10 18 109.42886 0.00001
48 Bend 17 10 18 109.62099 -0.00001
49 Torsion 1 2 3 4 0.14547 0.00000
50 Torsion 1 2 3 11 -179.50449 -0.00001
51 Torsion 2 3 4 5 179.53187 -0.00001
52 Torsion 2 3 4 13 -0.09382 -0.00001
53 Torsion 2 3 11 8 -179.97489 -0.00000
54 Torsion 2 3 11 19 0.15936 -0.00000
55 Torsion 3 4 5 6 -0.01762 0.00002
56 Torsion 3 4 5 14 -179.06923 -0.00001
57 Torsion 3 11 8 6 0.90112 0.00000
58 Torsion 3 11 8 9 178.58620 0.00007
59 Torsion 4 3 2 12 -179.82780 0.00000
60 Torsion 4 3 11 8 0.36896 -0.00002
61 Torsion 4 3 11 19 -179.49679 -0.00002
62 Torsion 4 5 6 7 -177.45146 -0.00006
63 Torsion 4 5 6 8 1.31366 -0.00004
64 Torsion 5 4 3 11 -0.81808 0.00001
65 Torsion 5 6 7 15 -1.61678 -0.00003
66 Torsion 5 6 8 9 -179.12419 -0.00005
67 Torsion 5 6 8 11 -1.71886 0.00003
68 Torsion 6 5 4 13 179.60093 0.00002
69 Torsion 6 8 9 10 -29.68725 0.00081
70 Torsion 6 8 11 19 -179.22938 -0.00000
71 Torsion 7 6 5 14 1.61693 -0.00003
72 Torsion 7 6 8 9 -0.33891 -0.00003
73 Torsion 7 6 8 11 177.06642 0.00005
74 Torsion 8 6 5 14 -179.61795 -0.00001
75 Torsion 8 6 7 15 179.61038 -0.00005
76 Torsion 8 9 10 16 -168.23105 -0.00023
77 Torsion 8 9 10 17 72.56474 -0.00022
78 Torsion 8 9 10 18 -50.15872 -0.00022
79 Torsion 9 8 11 19 -1.54430 0.00007
80 Torsion 10 9 8 11 152.85491 0.00074
81 Torsion 11 3 2 12 0.52224 -0.00002
82 Torsion 11 3 4 13 179.55624 0.00001
83 Torsion 13 4 5 14 0.54933 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.1D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28725E-07
Largest S eigenvalue : 8.43242E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.57D-06 6.02D-06 8.43D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1710.5
Time prior to 1st pass: 1710.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913770913 -1.12D+03 3.92D-05 3.96D-05 1715.5
d= 0,ls=0.0,diis 2 -535.4913840477 -6.96D-06 2.44D-06 3.00D-07 1720.5
d= 0,ls=0.0,diis 3 -535.4913841175 -6.98D-08 5.73D-07 4.28D-08 1725.4
Total DFT energy = -535.491384117514
One electron energy = -1881.098398042371
Coulomb energy = 836.463146979351
Exchange-Corr. energy = -72.238208692191
Nuclear repulsion energy = 581.382075637697
Numeric. integr. density = 79.999989700897
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019333D+01
MO Center= -2.7D-01, 1.3D+00, 7.0D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.433160 3 C s 88 -0.360895 4 C s
60 0.346883 3 C s 89 -0.289062 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097652D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466953 7 O s 184 0.319900 7 O s
238 0.182628 9 O s 176 -0.158466 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070991D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469720 9 O s 242 0.325499 9 O s
180 -0.200958 7 O s 184 -0.163339 7 O s
213 0.158638 8 C s 234 -0.158622 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046799D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483212 1 O s 10 0.315305 1 O s
35 0.215130 2 C s 2 -0.164863 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780764D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221771 3 C s 296 0.216792 11 C s
93 0.209596 4 C s 122 0.198405 5 C s
151 0.173764 6 C s 209 0.172711 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804646D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260148 8 C s 93 0.236872 4 C s
122 0.202534 5 C s 267 0.192698 10 C s
296 -0.177445 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783906D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270777 3 C s 151 -0.249823 6 C s
122 -0.210411 5 C s 296 0.175842 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111780D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332532 10 C s 93 -0.170236 4 C s
151 0.156792 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671917D-01
MO Center= 6.8D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218323 11 C s 35 0.201494 2 C s
151 0.174347 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445763D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229589 4 C s 35 -0.188919 2 C s
122 -0.188106 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805194D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223853 2 C s 209 0.171574 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745831D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194771 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342938D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121669 9 O py 38 0.120349 2 C pz
321 0.111054 12 H s 96 -0.109548 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088049D-01
MO Center= -1.5D-02, -5.1D-01, 6.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163188 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911778D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191761 3 C s 130 -0.154665 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815574D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181310 9 O px 268 0.180728 10 C px
243 0.156753 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594595D-01
MO Center= -3.6D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139189 6 C s 299 0.137782 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501489D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127715 7 O py 298 0.119549 11 C py
8 0.118954 1 O py 10 0.115307 1 O s
391 -0.115572 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449515D-01
MO Center= 4.2D-02, -7.3D-01, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.141226 10 C py
Vector 30 Occ=2.000000D+00 E=-4.342261D-01
MO Center= 4.8D-01, -3.7D-01, -8.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193256 7 O px 185 0.168974 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216418D-01
MO Center= -8.2D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191286 1 O py 72 -0.180359 3 C s
182 -0.164350 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065798D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219216 1 O px 36 0.188489 2 C px
11 0.182061 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957790D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194121 7 O py 186 0.159898 7 O py
96 -0.150991 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857229D-01
MO Center= 6.4D-03, 2.3D-01, 1.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183523 4 C py 66 -0.154588 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703787D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146707 7 O px 185 0.136308 7 O px
239 -0.132312 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437132D-01
MO Center= 1.2D-01, -6.3D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189244 9 O pz 245 0.175478 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.266439D-01
MO Center= 2.1D-01, -1.1D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252730 9 O px 243 0.238783 9 O px
235 0.174059 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661095D-01
MO Center= 7.4D-02, 4.8D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189017 5 C px 297 -0.178840 11 C px
127 0.167362 5 C px 301 -0.156395 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620054D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325269 1 O pz 13 0.302983 1 O pz
5 0.225217 1 O pz 43 0.204689 2 C s
7 -0.179919 1 O px 11 -0.167702 1 O px
322 -0.164667 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358330D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207448 9 O px 243 0.203704 9 O px
210 -0.162043 8 C px 214 -0.157522 8 C px
Vector 41 Occ=0.000000D+00 E=-6.738645D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274421 2 C px 156 0.208454 6 C px
11 -0.201674 1 O px 36 0.202451 2 C px
102 -0.188788 4 C px 7 -0.186273 1 O px
73 0.184107 3 C px 42 0.166911 2 C pz
152 0.156467 6 C px 158 0.153453 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.005596D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.526402 8 C py 305 -0.476667 11 C px
275 0.463937 10 C s 131 -0.433562 5 C px
220 0.427993 8 C pz 218 0.340566 8 C px
102 0.337888 4 C px 307 -0.316201 11 C pz
133 -0.296437 5 C pz 127 -0.280577 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472532D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -1.717749 14 H s 275 1.562268 10 C s
43 1.102574 2 C s 353 -1.088892 15 H s
133 -1.074592 5 C pz 75 -0.912075 3 C pz
131 0.778262 5 C px 219 0.700824 8 C py
383 -0.577022 18 H s 132 0.567953 5 C py
Vector 44 Occ=0.000000D+00 E=-3.139308D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.226750 10 C s 43 1.854620 2 C s
393 -1.614403 19 H s 383 -1.486262 18 H s
363 -1.387927 16 H s 130 -1.375145 5 C s
343 1.131383 14 H s 75 -1.076662 3 C pz
306 -1.054049 11 C py 307 1.046521 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.508385D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.496612 3 C s 343 -2.390508 14 H s
43 2.348867 2 C s 133 -2.056365 5 C pz
393 -2.001772 19 H s 323 -1.959269 12 H s
75 -1.686613 3 C pz 130 -1.409750 5 C s
306 -1.383700 11 C py 131 1.350591 5 C px
Vector 46 Occ=0.000000D+00 E= 1.496016D-02
MO Center= -8.8D-04, 3.2D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.266817 5 C s 275 2.241540 10 C s
333 -2.214242 13 H s 393 2.084458 19 H s
43 -1.895870 2 C s 343 -1.674533 14 H s
72 -1.636142 3 C s 306 1.555552 11 C py
103 1.476582 4 C py 383 -1.239890 18 H s
Vector 47 Occ=0.000000D+00 E= 2.311822D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.463116 3 C s 383 -2.387741 18 H s
130 -2.372224 5 C s 363 2.149130 16 H s
275 -1.709744 10 C s 373 1.558609 17 H s
219 -1.207524 8 C py 75 -1.135562 3 C pz
102 0.941490 4 C px 104 -0.885693 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730181D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.535862 3 C s 130 -5.291370 5 C s
323 2.870837 12 H s 43 -2.472867 2 C s
104 -2.452151 4 C pz 101 -2.190727 4 C s
162 1.833895 6 C pz 393 -1.786717 19 H s
74 1.419153 3 C py 159 1.403635 6 C s
Vector 49 Occ=0.000000D+00 E= 2.919449D-02
MO Center= 1.6D-01, -9.3D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.100991 5 C s 363 2.995986 16 H s
43 2.958060 2 C s 333 -2.714930 13 H s
103 2.695327 4 C py 275 2.617373 10 C s
159 -2.308091 6 C s 277 1.936532 10 C py
393 1.828394 19 H s 373 -1.799835 17 H s
Vector 50 Occ=0.000000D+00 E= 3.754623D-02
MO Center= -4.9D-02, -6.7D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.138456 2 C s 383 2.362423 18 H s
159 -2.341311 6 C s 75 -2.014371 3 C pz
373 -2.007884 17 H s 333 -1.723101 13 H s
72 -1.491753 3 C s 101 1.440275 4 C s
132 -1.224093 5 C py 103 1.204563 4 C py
Vector 51 Occ=0.000000D+00 E= 4.836186D-02
MO Center= -8.7D-02, -2.0D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.127999 3 C s 343 -3.626775 14 H s
393 -3.429701 19 H s 130 -3.243643 5 C s
363 3.191965 16 H s 333 2.758408 13 H s
373 -2.752640 17 H s 133 -2.445839 5 C pz
307 2.100518 11 C pz 103 -2.054327 4 C py
Vector 52 Occ=0.000000D+00 E= 5.670180D-02
MO Center= 1.0D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.098368 14 H s 333 -4.247627 13 H s
132 -3.736764 5 C py 219 -3.013237 8 C py
101 2.749711 4 C s 393 -2.755825 19 H s
103 2.731677 4 C py 323 2.679236 12 H s
74 -2.215349 3 C py 353 -2.179891 15 H s
Vector 53 Occ=0.000000D+00 E= 6.014330D-02
MO Center= -1.8D-02, 3.6D-01, 9.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.860705 3 C s 130 -4.558192 5 C s
343 3.154309 14 H s 393 -2.963487 19 H s
104 -2.389688 4 C pz 333 -2.374505 13 H s
323 2.219479 12 H s 73 2.192895 3 C px
373 2.026289 17 H s 103 1.999080 4 C py
Vector 54 Occ=0.000000D+00 E= 6.680632D-02
MO Center= 5.3D-01, -8.3D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.406538 3 C s 43 -8.155750 2 C s
130 -6.242771 5 C s 101 -5.820881 4 C s
159 5.733617 6 C s 74 3.631290 3 C py
161 2.390047 6 C py 275 2.219225 10 C s
73 -1.937368 3 C px 46 1.840227 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.115608D-02
MO Center= -8.2D-01, 5.4D-02, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.527158 3 C s 130 -8.432216 5 C s
101 -3.495540 4 C s 43 -3.206973 2 C s
104 -2.847232 4 C pz 75 -2.733411 3 C pz
159 2.370464 6 C s 307 2.346270 11 C pz
393 -2.312592 19 H s 102 2.214171 4 C px
Vector 56 Occ=0.000000D+00 E= 8.432108D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.312569 2 C s 75 -11.051409 3 C pz
159 -9.597938 6 C s 133 -8.569796 5 C pz
73 6.984771 3 C px 101 6.234842 4 C s
343 -5.648636 14 H s 131 5.535641 5 C px
130 -4.998886 5 C s 161 -4.422806 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663540D-02
MO Center= -7.2D-02, 1.0D+00, 5.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.795136 2 C s 159 -8.884955 6 C s
101 6.476995 4 C s 75 -5.525406 3 C pz
72 -4.742938 3 C s 74 -3.972406 3 C py
333 -3.940539 13 H s 132 -3.865319 5 C py
133 -3.448412 5 C pz 103 3.018028 4 C py
Vector 58 Occ=0.000000D+00 E= 9.586309D-02
MO Center= -2.7D-01, -9.0D-01, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.725202 2 C s 219 6.509128 8 C py
306 -4.239831 11 C py 275 3.902954 10 C s
75 -3.717087 3 C pz 373 3.578232 17 H s
133 -3.422627 5 C pz 383 -3.246944 18 H s
393 -3.201846 19 H s 130 -2.961910 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010950D-01
MO Center= 3.7D-01, -3.8D-01, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.696738 2 C s 219 5.298808 8 C py
159 -3.358274 6 C s 306 -3.109440 11 C py
275 3.050452 10 C s 131 2.905371 5 C px
343 -2.857111 14 H s 160 -2.815713 6 C px
133 -2.575068 5 C pz 75 -2.360631 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055793D-01
MO Center= -1.3D-01, -6.3D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.156775 2 C s 75 -9.561447 3 C pz
159 -9.174039 6 C s 275 -7.521535 10 C s
133 -7.473726 5 C pz 393 -6.543269 19 H s
130 -6.348493 5 C s 73 5.786824 3 C px
162 5.186274 6 C pz 101 5.096179 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122841D-01
MO Center= 5.9D-01, 1.0D+00, -7.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.032256 2 C s 72 -13.504061 3 C s
159 -12.524232 6 C s 132 -6.233444 5 C py
343 5.778367 14 H s 101 5.479094 4 C s
46 -4.640216 2 C pz 75 -4.661728 3 C pz
74 -4.244359 3 C py 161 -4.045495 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142429D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.947641 3 C s 275 8.904932 10 C s
307 6.234255 11 C pz 393 -6.167948 19 H s
130 -5.306014 5 C s 306 -4.754752 11 C py
305 -4.387062 11 C px 323 -3.802384 12 H s
75 -3.279997 3 C pz 74 3.050110 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188426D-01
MO Center= 4.0D-01, 6.0D-01, -9.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.979404 3 C s 130 -10.188044 5 C s
159 7.527841 6 C s 275 6.988438 10 C s
43 -6.372087 2 C s 101 -5.807930 4 C s
74 5.586232 3 C py 104 -3.792437 4 C pz
103 3.512698 4 C py 343 -3.355579 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259932D-01
MO Center= -6.6D-03, -1.7D+00, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.401030 3 C s 43 -15.010117 2 C s
130 -14.537144 5 C s 159 12.264434 6 C s
275 -12.140672 10 C s 219 -8.663252 8 C py
101 -7.434085 4 C s 162 5.890900 6 C pz
74 5.622425 3 C py 161 4.839551 6 C py
Vector 65 Occ=0.000000D+00 E= 1.280539D-01
MO Center= -2.8D-01, -8.8D-01, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.642363 2 C s 159 -9.233732 6 C s
72 -6.177507 3 C s 275 -5.538176 10 C s
101 5.026678 4 C s 75 -4.715892 3 C pz
219 4.303018 8 C py 73 4.191298 3 C px
306 -4.197805 11 C py 161 -3.703994 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314853D-01
MO Center= -2.2D-01, 3.2D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.076705 3 C s 130 -6.621620 5 C s
43 4.471573 2 C s 323 -3.961320 12 H s
104 -3.839622 4 C pz 363 3.395295 16 H s
74 3.308555 3 C py 219 3.184155 8 C py
277 2.775923 10 C py 131 2.710178 5 C px
Vector 67 Occ=0.000000D+00 E= 1.396010D-01
MO Center= -5.4D-02, -9.3D-01, 2.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.418032 16 H s 277 4.053217 10 C py
373 -3.439690 17 H s 275 2.828897 10 C s
305 -2.388033 11 C px 306 2.360571 11 C py
74 -2.270462 3 C py 162 2.164512 6 C pz
383 -2.085025 18 H s 43 -1.960800 2 C s
Vector 68 Occ=0.000000D+00 E= 1.405651D-01
MO Center= -5.4D-01, -4.8D-01, 6.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.510159 3 C s 43 -13.084071 2 C s
159 11.590661 6 C s 101 -7.327429 4 C s
74 6.549207 3 C py 130 -6.267757 5 C s
75 5.551206 3 C pz 46 5.208553 2 C pz
220 4.292849 8 C pz 161 4.237049 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455194D-01
MO Center= -5.2D-01, 3.0D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.243575 2 C s 159 -10.542964 6 C s
132 -8.338603 5 C py 73 7.829236 3 C px
104 -7.668005 4 C pz 75 -7.410877 3 C pz
130 -7.350709 5 C s 46 -6.896060 2 C pz
323 6.170708 12 H s 101 6.102458 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492300D-01
MO Center= -3.0D-01, 2.8D-01, 1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.766440 3 C s 130 -6.372727 5 C s
104 -5.328266 4 C pz 103 -5.044107 4 C py
323 4.948354 12 H s 101 -4.852019 4 C s
275 -4.848120 10 C s 159 4.796938 6 C s
43 -4.163779 2 C s 102 3.982955 4 C px
Vector 71 Occ=0.000000D+00 E= 1.505638D-01
MO Center= 5.1D-01, 1.3D+00, -8.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.062071 2 C s 159 -9.296008 6 C s
103 8.776871 4 C py 132 -8.509897 5 C py
333 -8.537833 13 H s 75 -7.804363 3 C pz
101 7.365158 4 C s 130 -6.811189 5 C s
102 5.983613 4 C px 343 5.716899 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601991D-01
MO Center= 3.5D-02, 5.3D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.434489 14 H s 132 -7.176018 5 C py
162 -5.775712 6 C pz 133 5.730830 5 C pz
72 -5.258026 3 C s 220 4.653109 8 C pz
103 4.467041 4 C py 333 -3.754512 13 H s
393 -3.097602 19 H s 353 -3.032413 15 H s
Vector 73 Occ=0.000000D+00 E= 1.638772D-01
MO Center= 4.3D-01, -3.4D-01, 3.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.136416 2 C s 159 -12.509379 6 C s
72 -11.746759 3 C s 75 -10.900120 3 C pz
101 8.682898 4 C s 133 -5.187998 5 C pz
307 4.744394 11 C pz 393 -4.586152 19 H s
219 -4.014241 8 C py 44 3.917457 2 C px
Vector 74 Occ=0.000000D+00 E= 1.642579D-01
MO Center= -4.0D-01, -9.2D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.351544 3 C s 130 -25.020685 5 C s
101 -11.618850 4 C s 104 -11.268923 4 C pz
43 -10.707322 2 C s 74 10.037046 3 C py
159 9.928280 6 C s 393 -8.681278 19 H s
102 6.783160 4 C px 323 5.345917 12 H s
Vector 75 Occ=0.000000D+00 E= 1.707961D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.401469 3 C s 130 -5.370798 5 C s
103 5.193169 4 C py 43 -4.480509 2 C s
333 -4.327185 13 H s 306 3.814594 11 C py
343 3.455633 14 H s 307 3.409041 11 C pz
132 -3.192528 5 C py 45 2.928734 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810329D-01
MO Center= -4.3D-01, 5.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.095271 2 C s 130 -9.620602 5 C s
72 6.953667 3 C s 75 -6.687592 3 C pz
133 -6.237024 5 C pz 102 5.999369 4 C px
333 5.795105 13 H s 159 -5.109659 6 C s
104 -5.065201 4 C pz 103 -4.902792 4 C py
Vector 77 Occ=0.000000D+00 E= 1.822647D-01
MO Center= 5.0D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.545301 5 C s 43 -18.436399 2 C s
104 14.839871 4 C pz 72 -13.781993 3 C s
75 12.133666 3 C pz 159 9.918308 6 C s
132 8.368742 5 C py 73 -7.721215 3 C px
102 -7.601389 4 C px 131 -6.429706 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928356D-01
MO Center= 1.7D-01, 1.7D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.933164 2 C s 72 -17.473962 3 C s
159 -15.207349 6 C s 101 9.144683 4 C s
46 -6.106023 2 C pz 73 5.407632 3 C px
131 5.012738 5 C px 74 -4.680968 3 C py
104 -4.531589 4 C pz 130 4.452724 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977730D-01
MO Center= -7.9D-02, -3.8D-02, 8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.410904 2 C s 130 -10.753269 5 C s
75 -10.639476 3 C pz 159 -10.410030 6 C s
73 10.195026 3 C px 161 -7.799514 6 C py
131 7.494729 5 C px 133 -6.480820 5 C pz
306 -6.487220 11 C py 104 -5.948051 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.022944D-01
MO Center= 2.5D-01, 1.1D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.090228 3 C s 130 -36.863452 5 C s
104 -16.695817 4 C pz 101 -13.926646 4 C s
74 10.894479 3 C py 159 10.048187 6 C s
102 9.713318 4 C px 43 -8.481589 2 C s
161 6.843098 6 C py 132 -5.593577 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072357D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.918845 3 C s 130 -31.812682 5 C s
133 -14.413183 5 C pz 219 13.623521 8 C py
74 12.757759 3 C py 75 -12.665945 3 C pz
104 -10.485536 4 C pz 162 10.537194 6 C pz
101 -10.076244 4 C s 275 9.354941 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242611D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.058200 2 C s 159 -16.240308 6 C s
72 -11.815345 3 C s 132 -9.959172 5 C py
219 -8.560731 8 C py 104 -8.354465 4 C pz
46 -7.531554 2 C pz 162 6.170175 6 C pz
101 5.957378 4 C s 102 5.717326 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350854D-01
MO Center= 4.2D-01, -4.2D-01, -5.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.501843 3 C s 219 -12.536632 8 C py
275 -11.579340 10 C s 130 -9.183477 5 C s
73 6.926454 3 C px 220 -5.744634 8 C pz
104 -5.097585 4 C pz 75 -4.850616 3 C pz
213 4.436630 8 C s 217 4.294131 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411811D-01
MO Center= 4.3D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.960100 5 C s 72 47.304164 3 C s
104 -26.219706 4 C pz 75 -24.063891 3 C pz
43 19.002830 2 C s 102 18.396353 4 C px
133 -15.712701 5 C pz 132 -14.086673 5 C py
73 12.674091 3 C px 103 11.435862 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460544D-01
MO Center= 5.8D-02, -9.4D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.528874 3 C s 130 -14.571361 5 C s
101 -14.437550 4 C s 159 13.292757 6 C s
43 -12.314700 2 C s 275 11.200689 10 C s
74 9.897093 3 C py 219 8.542769 8 C py
75 7.431748 3 C pz 104 -7.330453 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.518831D-01
MO Center= 4.7D-01, -7.1D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.776535 5 C s 72 22.586769 3 C s
104 -12.558341 4 C pz 75 -11.790577 3 C pz
132 -11.042305 5 C py 73 10.818281 3 C px
219 -10.105216 8 C py 43 9.861558 2 C s
133 -6.875488 5 C pz 306 6.824721 11 C py
Vector 87 Occ=0.000000D+00 E= 2.577030D-01
MO Center= 2.3D-01, 2.5D-01, 6.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.541400 3 C s 130 -18.731791 5 C s
104 -11.921597 4 C pz 219 10.732070 8 C py
306 -8.561415 11 C py 101 -7.461629 4 C s
74 7.355572 3 C py 393 -5.874529 19 H s
102 4.905250 4 C px 73 4.778991 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617804D-01
MO Center= 1.5D-01, 6.9D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.254880 2 C s 72 -44.340320 3 C s
159 -40.342284 6 C s 101 25.568272 4 C s
75 -20.124719 3 C pz 74 -16.205465 3 C py
161 -14.833841 6 C py 73 12.302204 3 C px
130 10.957412 5 C s 162 -10.816119 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670952D-01
MO Center= -3.5D-01, 1.3D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.785190 2 C s 159 -39.393837 6 C s
72 -26.099179 3 C s 75 -25.599751 3 C pz
101 22.581682 4 C s 132 -18.456117 5 C py
73 15.039704 3 C px 275 10.617103 10 C s
104 -9.958169 4 C pz 74 -9.455450 3 C py
Vector 90 Occ=0.000000D+00 E= 2.725296D-01
MO Center= -2.9D-01, 5.7D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.000849 3 C s 130 -15.700834 5 C s
43 -9.012052 2 C s 133 -7.551870 5 C pz
275 7.416506 10 C s 101 -7.111472 4 C s
307 7.131750 11 C pz 162 6.856776 6 C pz
159 6.421786 6 C s 75 -5.426775 3 C pz
Vector 91 Occ=0.000000D+00 E= 2.770850D-01
MO Center= 7.5D-01, 6.6D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.468645 2 C s 159 -29.527812 6 C s
75 -22.834293 3 C pz 133 -16.179719 5 C pz
73 13.948003 3 C px 101 13.562992 4 C s
130 -13.174952 5 C s 104 -11.483607 4 C pz
131 10.095974 5 C px 72 -8.945257 3 C s
Vector 92 Occ=0.000000D+00 E= 2.873359D-01
MO Center= -1.8D-02, -2.5D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.456725 3 C s 130 -24.514838 5 C s
275 -17.647890 10 C s 104 -13.757667 4 C pz
219 -10.131959 8 C py 102 8.678982 4 C px
132 -7.858510 5 C py 75 -6.979022 3 C pz
133 -6.420867 5 C pz 307 6.149152 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901745D-01
MO Center= -1.7D-01, 3.3D-01, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.860261 2 C s 130 -19.494267 5 C s
75 -15.021636 3 C pz 72 13.803103 3 C s
275 -13.473558 10 C s 132 -12.290266 5 C py
104 -11.888246 4 C pz 159 -10.394377 6 C s
73 9.220519 3 C px 102 7.513034 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935907D-01
MO Center= 9.5D-03, 7.4D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.635739 3 C pz 307 10.390554 11 C pz
72 10.332520 3 C s 220 -10.296220 8 C pz
219 -10.244516 8 C py 130 -8.939858 5 C s
133 -7.677086 5 C pz 73 6.146243 3 C px
162 5.937094 6 C pz 104 -5.814829 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045200D-01
MO Center= -4.6D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.300768 5 C s 43 -28.347654 2 C s
72 -26.549905 3 C s 104 25.605233 4 C pz
75 22.679655 3 C pz 132 21.372565 5 C py
159 16.670837 6 C s 102 -16.307704 4 C px
73 -13.555939 3 C px 46 9.582152 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136180D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.404605 3 C s 130 -12.119877 5 C s
43 -11.964321 2 C s 159 10.046692 6 C s
101 -8.483053 4 C s 74 7.308072 3 C py
275 5.610459 10 C s 161 4.930403 6 C py
160 -3.785743 6 C px 213 -3.699982 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231884D-01
MO Center= -5.1D-02, -4.3D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.887237 3 C s 130 -32.142615 5 C s
43 -22.029293 2 C s 159 20.257221 6 C s
101 -17.512635 4 C s 104 -14.604781 4 C pz
74 13.277530 3 C py 161 9.933121 6 C py
102 9.316018 4 C px 219 -6.597419 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291149D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.835008 3 C s 130 -32.397842 5 C s
43 17.593035 2 C s 104 -15.825474 4 C pz
75 -13.474624 3 C pz 133 -13.491938 5 C pz
74 12.619933 3 C py 102 9.943564 4 C px
73 8.304235 3 C px 131 8.002258 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388896D-01
MO Center= 4.0D-01, 1.7D-03, 9.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.045237 5 C s 72 8.267475 3 C s
246 6.043393 9 O s 132 -5.723001 5 C py
161 5.726200 6 C py 104 -5.610174 4 C pz
101 -5.337932 4 C s 343 5.346793 14 H s
126 -5.124134 5 C s 219 -5.097577 8 C py
Vector 100 Occ=0.000000D+00 E= 3.487217D-01
MO Center= 4.3D-01, -3.9D-01, -8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.192480 2 C s 159 -16.856699 6 C s
72 -16.466748 3 C s 74 -13.487661 3 C py
219 -11.717320 8 C py 132 -10.545886 5 C py
101 10.471084 4 C s 306 9.733414 11 C py
75 -6.271333 3 C pz 103 5.762175 4 C py
Vector 101 Occ=0.000000D+00 E= 3.576006D-01
MO Center= 6.0D-01, -2.3D-01, -4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.023577 3 C s 43 21.698960 2 C s
159 -18.704820 6 C s 75 -11.703577 3 C pz
101 11.298660 4 C s 103 -11.324802 4 C py
161 -10.272221 6 C py 130 8.512876 5 C s
246 -8.365232 9 O s 73 7.466819 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596763D-01
MO Center= -4.4D-01, 6.1D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.462191 3 C s 130 -22.495414 5 C s
159 21.304639 6 C s 43 -18.662451 2 C s
74 18.146407 3 C py 101 -15.764189 4 C s
306 -10.610114 11 C py 104 -8.177525 4 C pz
275 7.674310 10 C s 393 -6.748792 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634350D-01
MO Center= 1.1D-01, 2.0D-02, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.596028 2 C s 130 -12.139779 5 C s
104 -9.385670 4 C pz 132 -7.932335 5 C py
159 -7.562684 6 C s 75 -7.346081 3 C pz
102 6.145681 4 C px 72 5.734218 3 C s
103 5.393742 4 C py 188 -4.686370 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662614D-01
MO Center= -3.4D-02, 1.5D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.074118 2 C s 159 -20.515933 6 C s
75 -12.597051 3 C pz 162 -9.969115 6 C pz
104 -9.657304 4 C pz 72 -9.038861 3 C s
130 -8.387564 5 C s 101 8.249728 4 C s
73 7.897281 3 C px 161 -7.835873 6 C py
Vector 105 Occ=0.000000D+00 E= 3.810876D-01
MO Center= 8.9D-02, 1.4D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.834578 5 C s 72 21.624247 3 C s
43 10.356182 2 C s 104 -8.870386 4 C pz
132 -8.118156 5 C py 74 7.925927 3 C py
75 -7.418958 3 C pz 188 7.160633 7 O s
14 -5.981139 1 O s 102 5.938997 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864021D-01
MO Center= -2.7D-01, 2.2D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.554050 3 C s 130 -11.009011 5 C s
104 -5.809458 4 C pz 68 4.916310 3 C s
103 4.262726 4 C py 75 -3.799033 3 C pz
102 3.666707 4 C px 300 -3.463198 11 C s
275 -3.069416 10 C s 97 2.938295 4 C s
Vector 107 Occ=0.000000D+00 E= 3.926535D-01
MO Center= 3.2D-01, -3.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.546484 3 C s 159 23.072973 6 C s
43 -22.795536 2 C s 101 -16.056701 4 C s
130 -14.285906 5 C s 74 13.460519 3 C py
219 9.436422 8 C py 275 9.377191 10 C s
75 8.463896 3 C pz 306 -6.970484 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292084D-01
MO Center= -2.3D-01, -5.3D-01, 4.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.904807 5 C s 72 -12.173768 3 C s
75 11.873344 3 C pz 43 -10.531918 2 C s
104 8.175912 4 C pz 159 8.056715 6 C s
73 -7.248153 3 C px 133 6.605737 5 C pz
300 6.331187 11 C s 102 -5.347614 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382161D-01
MO Center= -2.3D-02, -8.0D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.834891 2 C s 159 -7.848338 6 C s
72 -6.513757 3 C s 75 -4.787089 3 C pz
306 -4.717867 11 C py 39 -4.600859 2 C s
300 4.379895 11 C s 219 3.837618 8 C py
188 3.679581 7 O s 101 3.440692 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478541D-01
MO Center= 3.1D-01, -2.2D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.812530 2 C s 159 -27.970419 6 C s
75 -20.815658 3 C pz 101 15.046997 4 C s
72 -13.510313 3 C s 73 12.294022 3 C px
74 -10.192982 3 C py 188 8.815807 7 O s
132 -8.603790 5 C py 133 -8.272472 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606844D-01
MO Center= 3.9D-02, 1.2D+00, 3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.091357 5 C s 72 -12.283608 3 C s
75 7.335379 3 C pz 104 5.762014 4 C pz
132 4.574169 5 C py 213 4.516782 8 C s
14 -4.446217 1 O s 73 -4.397751 3 C px
219 -4.372577 8 C py 275 -4.267306 10 C s
Vector 112 Occ=0.000000D+00 E= 4.664176D-01
MO Center= 8.0D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.454051 2 C s 300 6.766804 11 C s
159 -6.075490 6 C s 188 5.429617 7 O s
155 -5.391620 6 C s 97 -4.565793 4 C s
162 4.554633 6 C pz 213 -4.137861 8 C s
130 -3.834911 5 C s 75 -3.384192 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803911D-01
MO Center= -5.0D-01, 9.5D-01, 7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.622159 3 C s 43 -15.916683 2 C s
159 13.080411 6 C s 130 -10.234833 5 C s
39 -7.470056 2 C s 101 -7.131487 4 C s
14 5.388933 1 O s 126 5.206354 5 C s
188 -5.002168 7 O s 219 -4.945013 8 C py
Vector 114 Occ=0.000000D+00 E= 4.842119D-01
MO Center= 1.3D-01, 6.2D-01, -2.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.411759 2 C s 219 -4.434842 8 C py
300 4.282861 11 C s 126 4.124791 5 C s
97 -4.009416 4 C s 75 -3.945753 3 C pz
159 -3.516832 6 C s 271 -3.278923 10 C s
275 -3.158177 10 C s 101 3.063354 4 C s
Vector 115 Occ=0.000000D+00 E= 5.045315D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.636689 4 C s 75 12.457026 3 C pz
130 12.038408 5 C s 43 -9.759550 2 C s
126 -8.267055 5 C s 159 8.207332 6 C s
73 -7.875157 3 C px 132 7.315845 5 C py
300 6.946135 11 C s 72 -5.946978 3 C s
center of mass
--------------
x = 0.06170428 y = 0.06912258 z = 0.08835956
moments of inertia (a.u.)
------------------
2951.224697580583 382.786752421388 676.924873837919
382.786752421388 1630.417786080510 -893.364351753946
676.924873837919 -893.364351753946 2142.621585600605
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.629992 -2.652231 -2.652231 5.934454
1 0 1 0 -0.868821 -0.675781 -0.675781 0.482740
1 0 0 1 -1.522758 -1.915573 -1.915573 2.308388
2 2 0 0 -47.744118 -136.007380 -136.007380 224.270642
2 1 1 0 5.468108 98.565341 98.565341 -191.662575
2 1 0 1 -1.856117 181.222816 181.222816 -364.301748
2 0 2 0 -51.890254 -500.302986 -500.302986 948.715718
2 0 1 1 -6.295529 -239.425660 -239.425660 472.555791
2 0 0 2 -46.121193 -355.606985 -355.606985 665.092777
Line search:
step= 1.00 grad=-1.8D-06 hess= 2.2D-07 energy= -535.491384 mode=accept
new step= 1.00 predicted energy= -535.491384
--------
Step 31
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33658400 2.73770167 2.51001646
2 C 6.0000 -1.22264990 1.55737358 2.26124261
3 C 6.0000 -0.52192173 1.00483303 1.08929009
4 C 6.0000 0.08588212 1.84159551 0.14945016
5 C 6.0000 0.74003473 1.28036920 -0.92811723
6 C 6.0000 0.80783073 -0.10605008 -1.09939201
7 O 8.0000 1.50342858 -0.65112258 -2.14333011
8 C 6.0000 0.17685097 -0.95753607 -0.17547059
9 O 8.0000 0.17151873 -2.32048211 -0.20352291
10 C 6.0000 0.25561139 -3.04217680 -1.43768351
11 C 6.0000 -0.47017199 -0.37574102 0.91071279
12 H 1.0000 -1.66174856 0.79716943 2.93745806
13 H 1.0000 0.04021169 2.91237868 0.28297232
14 H 1.0000 1.23016614 1.91405688 -1.65859492
15 H 1.0000 1.86614899 0.05595857 -2.68575477
16 H 1.0000 0.01242901 -4.06903389 -1.17899798
17 H 1.0000 1.25197860 -2.99383243 -1.86686600
18 H 1.0000 -0.47218018 -2.66747514 -2.15846496
19 H 1.0000 -0.94233181 -1.03854681 1.62429338
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3820756377
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.9344543571 0.4827404233 2.3083881565
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28725E-07
Largest S eigenvalue : 8.43242E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.57D-06 6.02D-06 8.43D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1725.7
Time prior to 1st pass: 1725.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913841188 -1.12D+03 7.72D-07 3.64D-08 1730.7
d= 0,ls=0.0,diis 2 -535.4913841080 1.08D-08 5.28D-07 1.46D-07 1735.7
Total DFT energy = -535.491384107950
One electron energy = -1881.098509779333
Coulomb energy = 836.463302275472
Exchange-Corr. energy = -72.238252241785
Nuclear repulsion energy = 581.382075637697
Numeric. integr. density = 79.999989700613
Total iterative time = 10.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019332D+01
MO Center= -2.7D-01, 1.3D+00, 7.0D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.431555 3 C s 88 -0.362820 4 C s
60 0.345598 3 C s 89 -0.290604 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097642D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466899 7 O s 184 0.319858 7 O s
238 0.182751 9 O s 176 -0.158448 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070996D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469673 9 O s 242 0.325472 9 O s
180 -0.201078 7 O s 184 -0.163422 7 O s
213 0.158649 8 C s 234 -0.158606 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046808D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483217 1 O s 10 0.315307 1 O s
35 0.215126 2 C s 2 -0.164864 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780700D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221772 3 C s 296 0.216799 11 C s
93 0.209588 4 C s 122 0.198394 5 C s
151 0.173759 6 C s 209 0.172724 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804641D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260228 8 C s 93 0.236894 4 C s
122 0.202340 5 C s 267 0.192760 10 C s
296 -0.177264 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783838D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270711 3 C s 151 -0.249779 6 C s
122 -0.210599 5 C s 296 0.176004 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111813D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332534 10 C s 93 -0.170248 4 C s
151 0.156782 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671890D-01
MO Center= 6.8D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218315 11 C s 35 0.201517 2 C s
151 0.174366 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445709D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229591 4 C s 35 -0.188906 2 C s
122 -0.188118 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805202D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223834 2 C s 209 0.171552 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745757D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194792 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342926D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121677 9 O py 38 0.120359 2 C pz
321 0.111064 12 H s 96 -0.109540 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088061D-01
MO Center= -1.5D-02, -5.1D-01, 6.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163173 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911764D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191762 3 C s 130 -0.154668 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815624D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181322 9 O px 268 0.180752 10 C px
243 0.156764 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594575D-01
MO Center= -3.6D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139188 6 C s 299 0.137751 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501476D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127576 7 O py 8 0.119087 1 O py
298 0.119542 11 C py 10 0.115419 1 O s
391 -0.115598 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449543D-01
MO Center= 4.2D-02, -7.3D-01, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.141177 10 C py
Vector 30 Occ=2.000000D+00 E=-4.342229D-01
MO Center= 4.8D-01, -3.7D-01, -8.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193252 7 O px 185 0.168972 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216428D-01
MO Center= -8.2D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191264 1 O py 72 -0.180346 3 C s
182 -0.164325 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065815D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219238 1 O px 36 0.188493 2 C px
11 0.182079 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957743D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194145 7 O py 186 0.159921 7 O py
96 -0.151006 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857203D-01
MO Center= 6.4D-03, 2.3D-01, 1.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183506 4 C py 66 -0.154567 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703796D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146714 7 O px 185 0.136314 7 O px
239 -0.132332 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437136D-01
MO Center= 1.2D-01, -6.3D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189240 9 O pz 245 0.175476 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.266459D-01
MO Center= 2.1D-01, -1.1D+00, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252732 9 O px 243 0.238785 9 O px
235 0.174060 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661044D-01
MO Center= 7.4D-02, 4.8D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189018 5 C px 297 -0.178832 11 C px
127 0.167359 5 C px 301 -0.156390 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620125D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325268 1 O pz 13 0.302981 1 O pz
5 0.225217 1 O pz 43 0.204688 2 C s
7 -0.179870 1 O px 11 -0.167656 1 O px
322 -0.164654 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358306D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207436 9 O px 243 0.203693 9 O px
210 -0.162050 8 C px 214 -0.157527 8 C px
Vector 41 Occ=0.000000D+00 E=-6.738546D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274439 2 C px 156 0.208446 6 C px
11 -0.201678 1 O px 36 0.202463 2 C px
102 -0.188791 4 C px 7 -0.186277 1 O px
73 0.184094 3 C px 42 0.166922 2 C pz
152 0.156461 6 C px 158 0.153447 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.005195D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.526442 8 C py 305 -0.476701 11 C px
275 0.464026 10 C s 131 -0.433547 5 C px
220 0.428005 8 C pz 218 0.340584 8 C px
102 0.337889 4 C px 307 -0.316212 11 C pz
133 -0.296457 5 C pz 127 -0.280570 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472315D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 -1.717776 14 H s 275 1.562441 10 C s
43 1.102706 2 C s 353 -1.088898 15 H s
133 -1.074637 5 C pz 75 -0.912164 3 C pz
131 0.778308 5 C px 219 0.700855 8 C py
383 -0.577085 18 H s 132 0.567932 5 C py
Vector 44 Occ=0.000000D+00 E=-3.139714D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.226618 10 C s 43 1.854417 2 C s
393 -1.614393 19 H s 383 -1.486182 18 H s
363 -1.387979 16 H s 130 -1.374970 5 C s
343 1.131395 14 H s 75 -1.076512 3 C pz
306 -1.054028 11 C py 307 1.046498 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.508757D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.496695 3 C s 343 -2.390331 14 H s
43 2.349053 2 C s 133 -2.056362 5 C pz
393 -2.001902 19 H s 323 -1.959407 12 H s
75 -1.686667 3 C pz 130 -1.409895 5 C s
306 -1.383800 11 C py 131 1.350571 5 C px
Vector 46 Occ=0.000000D+00 E= 1.496072D-02
MO Center= -7.0D-04, 3.2D-01, -3.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.266707 5 C s 275 2.241368 10 C s
333 -2.214438 13 H s 393 2.084342 19 H s
43 -1.895795 2 C s 343 -1.674706 14 H s
72 -1.635877 3 C s 306 1.555467 11 C py
103 1.476725 4 C py 383 -1.239810 18 H s
Vector 47 Occ=0.000000D+00 E= 2.311846D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.463047 3 C s 383 -2.387952 18 H s
130 -2.372252 5 C s 363 2.149319 16 H s
275 -1.709394 10 C s 373 1.558456 17 H s
219 -1.207456 8 C py 75 -1.135581 3 C pz
102 0.941492 4 C px 104 -0.885678 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730086D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.535279 3 C s 130 -5.290037 5 C s
323 2.871188 12 H s 43 -2.473828 2 C s
104 -2.451715 4 C pz 101 -2.190807 4 C s
162 1.833515 6 C pz 393 -1.787254 19 H s
74 1.418947 3 C py 159 1.404391 6 C s
Vector 49 Occ=0.000000D+00 E= 2.919468D-02
MO Center= 1.7D-01, -9.2D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.102682 5 C s 363 2.995851 16 H s
43 2.957061 2 C s 333 -2.715088 13 H s
103 2.695522 4 C py 275 2.617133 10 C s
159 -2.307486 6 C s 277 1.936352 10 C py
393 1.827677 19 H s 373 -1.799708 17 H s
Vector 50 Occ=0.000000D+00 E= 3.754667D-02
MO Center= -4.9D-02, -6.7D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.138396 2 C s 383 2.362308 18 H s
159 -2.341284 6 C s 75 -2.014372 3 C pz
373 -2.007838 17 H s 333 -1.723065 13 H s
72 -1.491831 3 C s 101 1.440287 4 C s
132 -1.224090 5 C py 103 1.204526 4 C py
Vector 51 Occ=0.000000D+00 E= 4.836143D-02
MO Center= -8.7D-02, -2.0D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.128027 3 C s 343 -3.626564 14 H s
393 -3.429903 19 H s 130 -3.243599 5 C s
363 3.191897 16 H s 333 2.758109 13 H s
373 -2.752608 17 H s 133 -2.445711 5 C pz
307 2.100629 11 C pz 103 -2.054160 4 C py
Vector 52 Occ=0.000000D+00 E= 5.670243D-02
MO Center= 1.0D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.098818 14 H s 333 -4.247927 13 H s
132 -3.736922 5 C py 219 -3.013127 8 C py
101 2.749433 4 C s 393 -2.756008 19 H s
103 2.731970 4 C py 323 2.679383 12 H s
74 -2.215181 3 C py 353 -2.180052 15 H s
Vector 53 Occ=0.000000D+00 E= 6.014356D-02
MO Center= -1.8D-02, 3.6D-01, 9.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.861609 3 C s 130 -4.558884 5 C s
343 3.153876 14 H s 393 -2.963366 19 H s
104 -2.389906 4 C pz 333 -2.374112 13 H s
323 2.219269 12 H s 73 2.192995 3 C px
373 2.026458 17 H s 103 1.998901 4 C py
Vector 54 Occ=0.000000D+00 E= 6.680737D-02
MO Center= 5.3D-01, -8.3D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.408595 3 C s 43 -8.156519 2 C s
130 -6.244328 5 C s 101 -5.821702 4 C s
159 5.734165 6 C s 74 3.631881 3 C py
161 2.390191 6 C py 275 2.219458 10 C s
73 -1.937161 3 C px 46 1.840454 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.115657D-02
MO Center= -8.1D-01, 5.5D-02, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.525624 3 C s 130 -8.431325 5 C s
101 -3.494618 4 C s 43 -3.205532 2 C s
104 -2.847042 4 C pz 75 -2.733727 3 C pz
159 2.369483 6 C s 307 2.346173 11 C pz
393 -2.312434 19 H s 102 2.213970 4 C px
Vector 56 Occ=0.000000D+00 E= 8.432275D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.310529 2 C s 75 -11.050557 3 C pz
159 -9.596565 6 C s 133 -8.569226 5 C pz
73 6.984346 3 C px 101 6.233801 4 C s
343 -5.648806 14 H s 131 5.535388 5 C px
130 -4.998624 5 C s 161 -4.422757 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663592D-02
MO Center= -7.2D-02, 1.0D+00, 5.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.797838 2 C s 159 -8.886486 6 C s
101 6.478032 4 C s 75 -5.527331 3 C pz
72 -4.742740 3 C s 74 -3.972747 3 C py
333 -3.940409 13 H s 132 -3.865846 5 C py
133 -3.449801 5 C pz 103 3.018112 4 C py
Vector 58 Occ=0.000000D+00 E= 9.586278D-02
MO Center= -2.7D-01, -9.0D-01, 2.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.725744 2 C s 219 6.508880 8 C py
306 -4.239755 11 C py 275 3.902801 10 C s
75 -3.717222 3 C pz 373 3.578257 17 H s
133 -3.422616 5 C pz 383 -3.246960 18 H s
393 -3.201814 19 H s 130 -2.961701 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010955D-01
MO Center= 3.7D-01, -3.8D-01, -3.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.699289 2 C s 219 5.298981 8 C py
159 -3.359947 6 C s 306 -3.109879 11 C py
275 3.050238 10 C s 131 2.905702 5 C px
343 -2.857261 14 H s 160 -2.815679 6 C px
133 -2.575824 5 C pz 75 -2.361784 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055797D-01
MO Center= -1.3D-01, -6.3D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.158479 2 C s 75 -9.562005 3 C pz
159 -9.175437 6 C s 275 -7.522351 10 C s
133 -7.473742 5 C pz 393 -6.543170 19 H s
130 -6.348264 5 C s 73 5.787171 3 C px
162 5.186143 6 C pz 101 5.097034 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122852D-01
MO Center= 5.9D-01, 1.0D+00, -7.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.031203 2 C s 72 -13.503399 3 C s
159 -12.523157 6 C s 132 -6.233045 5 C py
343 5.778541 14 H s 101 5.478679 4 C s
46 -4.639716 2 C pz 75 -4.661216 3 C pz
74 -4.244045 3 C py 161 -4.045532 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142425D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.950681 3 C s 275 8.905450 10 C s
307 6.233901 11 C pz 393 -6.167388 19 H s
130 -5.305995 5 C s 306 -4.754306 11 C py
305 -4.386872 11 C px 323 -3.802713 12 H s
75 -3.278430 3 C pz 74 3.051238 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188432D-01
MO Center= 4.0D-01, 6.0D-01, -9.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.979848 3 C s 130 -10.188001 5 C s
159 7.528293 6 C s 275 6.987607 10 C s
43 -6.372883 2 C s 101 -5.808189 4 C s
74 5.586390 3 C py 104 -3.792344 4 C pz
103 3.512961 4 C py 343 -3.355958 14 H s
Vector 64 Occ=0.000000D+00 E= 1.259927D-01
MO Center= -6.5D-03, -1.7D+00, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.399175 3 C s 43 -15.005954 2 C s
130 -14.537372 5 C s 159 12.261994 6 C s
275 -12.141202 10 C s 219 -8.662248 8 C py
101 -7.432670 4 C s 162 5.890245 6 C pz
74 5.622268 3 C py 307 4.862918 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280538D-01
MO Center= -2.8D-01, -8.8D-01, -3.0D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.647062 2 C s 159 -9.236963 6 C s
72 -6.183030 3 C s 275 -5.535638 10 C s
101 5.028595 4 C s 75 -4.716439 3 C pz
219 4.304928 8 C py 73 4.191547 3 C px
306 -4.198249 11 C py 161 -3.705278 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314856D-01
MO Center= -2.2D-01, 3.2D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.074706 3 C s 130 -6.620322 5 C s
43 4.471604 2 C s 323 -3.960863 12 H s
104 -3.839209 4 C pz 363 3.395161 16 H s
74 3.307893 3 C py 219 3.184072 8 C py
277 2.775987 10 C py 131 2.710043 5 C px
Vector 67 Occ=0.000000D+00 E= 1.396011D-01
MO Center= -5.4D-02, -9.3D-01, 2.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.418790 16 H s 277 4.053838 10 C py
373 -3.439509 17 H s 275 2.828941 10 C s
305 -2.387427 11 C px 306 2.361004 11 C py
74 -2.270946 3 C py 162 2.164868 6 C pz
383 -2.085554 18 H s 43 -1.960227 2 C s
Vector 68 Occ=0.000000D+00 E= 1.405653D-01
MO Center= -5.5D-01, -4.8D-01, 6.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.511117 3 C s 43 -13.087058 2 C s
159 11.592645 6 C s 101 -7.328918 4 C s
74 6.549463 3 C py 130 -6.266926 5 C s
75 5.552644 3 C pz 46 5.209937 2 C pz
220 4.293323 8 C pz 161 4.237093 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455195D-01
MO Center= -5.2D-01, 3.0D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.239822 2 C s 159 -10.539807 6 C s
132 -8.337632 5 C py 73 7.828600 3 C px
104 -7.668355 4 C pz 75 -7.409103 3 C pz
130 -7.352070 5 C s 46 -6.894970 2 C pz
323 6.170324 12 H s 101 6.100301 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492298D-01
MO Center= -3.0D-01, 2.8D-01, 1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.765906 3 C s 130 -6.369500 5 C s
104 -5.325989 4 C pz 103 -5.046868 4 C py
323 4.948106 12 H s 101 -4.854455 4 C s
275 -4.846391 10 C s 159 4.800157 6 C s
43 -4.169775 2 C s 102 3.980721 4 C px
Vector 71 Occ=0.000000D+00 E= 1.505652D-01
MO Center= 5.1D-01, 1.3D+00, -8.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.060180 2 C s 159 -9.294131 6 C s
103 8.775129 4 C py 132 -8.508792 5 C py
333 -8.536432 13 H s 75 -7.803821 3 C pz
101 7.363562 4 C s 130 -6.812393 5 C s
102 5.984558 4 C px 343 5.716619 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601996D-01
MO Center= 3.5D-02, 5.3D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.434337 14 H s 132 -7.177066 5 C py
162 -5.774920 6 C pz 133 5.729693 5 C pz
72 -5.258877 3 C s 220 4.652440 8 C pz
103 4.467525 4 C py 333 -3.755031 13 H s
393 -3.098606 19 H s 353 -3.032241 15 H s
Vector 73 Occ=0.000000D+00 E= 1.638771D-01
MO Center= 4.3D-01, -3.4D-01, 3.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.126603 2 C s 159 -12.500478 6 C s
72 -11.719280 3 C s 75 -10.901310 3 C pz
101 8.673159 4 C s 133 -5.189744 5 C pz
307 4.748497 11 C pz 393 -4.592494 19 H s
219 -4.012952 8 C py 44 3.916890 2 C px
Vector 74 Occ=0.000000D+00 E= 1.642576D-01
MO Center= -4.0D-01, -9.2D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.362191 3 C s 130 -25.025799 5 C s
101 -11.625087 4 C s 104 -11.270775 4 C pz
43 -10.716667 2 C s 74 10.040061 3 C py
159 9.936868 6 C s 393 -8.678104 19 H s
102 6.782125 4 C px 323 5.343727 12 H s
Vector 75 Occ=0.000000D+00 E= 1.707963D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.399438 3 C s 130 -5.368730 5 C s
103 5.193302 4 C py 43 -4.480825 2 C s
333 -4.327415 13 H s 306 3.814850 11 C py
343 3.455513 14 H s 307 3.408160 11 C pz
132 -3.191929 5 C py 45 2.928680 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810334D-01
MO Center= -4.3D-01, 5.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.104759 2 C s 130 -9.627221 5 C s
72 6.956162 3 C s 75 -6.692768 3 C pz
133 -6.238861 5 C pz 102 6.001958 4 C px
333 5.794261 13 H s 159 -5.115298 6 C s
104 -5.070944 4 C pz 103 -4.901400 4 C py
Vector 77 Occ=0.000000D+00 E= 1.822641D-01
MO Center= 5.0D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.539413 5 C s 43 -18.430519 2 C s
104 14.836706 4 C pz 72 -13.777378 3 C s
75 12.130473 3 C pz 159 9.915946 6 C s
132 8.367738 5 C py 73 -7.719957 3 C px
102 -7.598462 4 C px 131 -6.428868 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928361D-01
MO Center= 1.7D-01, 1.7D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.936078 2 C s 72 -17.474581 3 C s
159 -15.209042 6 C s 101 9.145491 4 C s
46 -6.106626 2 C pz 73 5.408899 3 C px
131 5.013609 5 C px 74 -4.680951 3 C py
104 -4.532665 4 C pz 130 4.451912 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977735D-01
MO Center= -7.9D-02, -3.8D-02, 8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.408048 2 C s 130 -10.756869 5 C s
75 -10.639631 3 C pz 159 -10.407872 6 C s
73 10.194931 3 C px 161 -7.798671 6 C py
131 7.494834 5 C px 133 -6.481076 5 C pz
306 -6.486775 11 C py 104 -5.949168 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.022941D-01
MO Center= 2.5D-01, 1.1D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.088357 3 C s 130 -36.860628 5 C s
104 -16.694513 4 C pz 101 -13.926689 4 C s
74 10.893434 3 C py 159 10.049574 6 C s
102 9.712497 4 C px 43 -8.484268 2 C s
161 6.843870 6 C py 132 -5.593501 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072366D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.922164 3 C s 130 -31.816361 5 C s
133 -14.414459 5 C pz 219 13.623024 8 C py
74 12.758333 3 C py 75 -12.667656 3 C pz
104 -10.487908 4 C pz 162 10.537888 6 C pz
101 -10.076304 4 C s 275 9.354312 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242612D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.058682 2 C s 159 -16.240457 6 C s
72 -11.812282 3 C s 132 -9.960048 5 C py
219 -8.562277 8 C py 104 -8.355896 4 C pz
46 -7.531694 2 C pz 162 6.170349 6 C pz
101 5.957435 4 C s 102 5.718096 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350851D-01
MO Center= 4.2D-01, -4.2D-01, -4.7D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.503195 3 C s 219 -12.536404 8 C py
275 -11.579577 10 C s 130 -9.183669 5 C s
73 6.926049 3 C px 220 -5.744584 8 C pz
104 -5.097445 4 C pz 75 -4.850205 3 C pz
213 4.436764 8 C s 217 4.294086 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411828D-01
MO Center= 4.2D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.962488 5 C s 72 47.307493 3 C s
104 -26.220739 4 C pz 75 -24.063020 3 C pz
43 19.000827 2 C s 102 18.397203 4 C px
133 -15.712032 5 C pz 132 -14.086656 5 C py
73 12.673270 3 C px 103 11.435680 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460544D-01
MO Center= 5.8D-02, -9.4D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.522961 3 C s 130 -14.565325 5 C s
101 -14.436984 4 C s 159 13.293256 6 C s
43 -12.316793 2 C s 275 11.200807 10 C s
74 9.895942 3 C py 219 8.542286 8 C py
75 7.434563 3 C pz 104 -7.327214 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.518847D-01
MO Center= 4.7D-01, -7.1D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.779690 5 C s 72 22.588659 3 C s
104 -12.560507 4 C pz 75 -11.793046 3 C pz
132 -11.042482 5 C py 73 10.820753 3 C px
219 -10.103175 8 C py 43 9.865500 2 C s
133 -6.877596 5 C pz 306 6.823026 11 C py
Vector 87 Occ=0.000000D+00 E= 2.577049D-01
MO Center= 2.3D-01, 2.5D-01, 6.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.539902 3 C s 130 -18.725908 5 C s
104 -11.918047 4 C pz 219 10.733762 8 C py
306 -8.562380 11 C py 101 -7.464453 4 C s
74 7.356900 3 C py 393 -5.874575 19 H s
102 4.903432 4 C px 73 4.774475 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617812D-01
MO Center= 1.5D-01, 6.9D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.252401 2 C s 72 -44.337515 3 C s
159 -40.340306 6 C s 101 25.566891 4 C s
75 -20.123782 3 C pz 74 -16.204629 3 C py
161 -14.833340 6 C py 73 12.301876 3 C px
130 10.956268 5 C s 162 -10.816261 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670954D-01
MO Center= -3.5D-01, 1.3D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.786949 2 C s 159 -39.395119 6 C s
72 -26.101188 3 C s 75 -25.600095 3 C pz
101 22.582099 4 C s 132 -18.455695 5 C py
73 15.040084 3 C px 275 10.618390 10 C s
104 -9.958401 4 C pz 74 -9.455826 3 C py
Vector 90 Occ=0.000000D+00 E= 2.725293D-01
MO Center= -2.9D-01, 5.7D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.001168 3 C s 130 -15.699232 5 C s
43 -9.016644 2 C s 133 -7.549723 5 C pz
275 7.417819 10 C s 101 -7.113348 4 C s
307 7.131329 11 C pz 162 6.856237 6 C pz
159 6.425232 6 C s 74 5.397590 3 C py
Vector 91 Occ=0.000000D+00 E= 2.770868D-01
MO Center= 7.5D-01, 6.6D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.468058 2 C s 159 -29.527701 6 C s
75 -22.834041 3 C pz 133 -16.179495 5 C pz
73 13.947826 3 C px 101 13.562904 4 C s
130 -13.174060 5 C s 104 -11.483188 4 C pz
131 10.095875 5 C px 72 -8.946110 3 C s
Vector 92 Occ=0.000000D+00 E= 2.873360D-01
MO Center= -1.8D-02, -2.5D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.455295 3 C s 130 -24.513109 5 C s
275 -17.645925 10 C s 104 -13.756351 4 C pz
219 -10.130060 8 C py 102 8.678174 4 C px
132 -7.857462 5 C py 75 -6.977153 3 C pz
133 -6.420049 5 C pz 307 6.148022 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901740D-01
MO Center= -1.7D-01, 3.3D-01, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.861222 2 C s 130 -19.494203 5 C s
75 -15.021657 3 C pz 72 13.802597 3 C s
275 -13.474171 10 C s 132 -12.290675 5 C py
104 -11.888147 4 C pz 159 -10.394729 6 C s
73 9.220419 3 C px 102 7.513062 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935913D-01
MO Center= 9.7D-03, 7.4D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.638367 3 C pz 307 10.392023 11 C pz
72 10.337061 3 C s 220 -10.297537 8 C pz
219 -10.246279 8 C py 130 -8.944215 5 C s
133 -7.678710 5 C pz 73 6.147692 3 C px
162 5.937904 6 C pz 104 -5.817422 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045210D-01
MO Center= -4.6D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.300856 5 C s 43 -28.346122 2 C s
72 -26.550975 3 C s 104 25.604993 4 C pz
75 22.679169 3 C pz 132 21.372539 5 C py
159 16.669702 6 C s 102 -16.307532 4 C px
73 -13.555653 3 C px 46 9.581814 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136171D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.402559 3 C s 130 -12.118459 5 C s
43 -11.963411 2 C s 159 10.045785 6 C s
101 -8.482490 4 C s 74 7.307638 3 C py
275 5.610151 10 C s 161 4.930018 6 C py
160 -3.785877 6 C px 213 -3.699988 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231880D-01
MO Center= -5.1D-02, -4.3D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.889514 3 C s 130 -32.144901 5 C s
43 -22.027901 2 C s 159 20.256510 6 C s
101 -17.512753 4 C s 104 -14.606034 4 C pz
74 13.278230 3 C py 161 9.933027 6 C py
102 9.316766 4 C px 219 -6.598111 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291152D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.835316 3 C s 130 -32.398712 5 C s
43 17.594099 2 C s 104 -15.825903 4 C pz
75 -13.475113 3 C pz 133 -13.492034 5 C pz
74 12.620301 3 C py 102 9.943878 4 C px
73 8.304479 3 C px 131 8.002219 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388900D-01
MO Center= 4.0D-01, 1.6D-03, 9.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.042901 5 C s 72 8.264583 3 C s
246 6.043827 9 O s 132 -5.722611 5 C py
161 5.726013 6 C py 104 -5.608860 4 C pz
101 -5.337517 4 C s 343 5.347027 14 H s
126 -5.123859 5 C s 219 -5.096887 8 C py
Vector 100 Occ=0.000000D+00 E= 3.487221D-01
MO Center= 4.3D-01, -3.9D-01, -8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.191756 2 C s 159 -16.855423 6 C s
72 -16.461717 3 C s 74 -13.485583 3 C py
219 -11.717069 8 C py 132 -10.545990 5 C py
101 10.469482 4 C s 306 9.731836 11 C py
75 -6.271998 3 C pz 103 5.761049 4 C py
Vector 101 Occ=0.000000D+00 E= 3.576014D-01
MO Center= 6.0D-01, -2.3D-01, -4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.029845 3 C s 43 21.704103 2 C s
159 -18.709464 6 C s 75 -11.705012 3 C pz
101 11.301187 4 C s 103 -11.325156 4 C py
161 -10.273260 6 C py 130 8.515062 5 C s
246 -8.365023 9 O s 73 7.467622 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596772D-01
MO Center= -4.4D-01, 6.2D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.460674 3 C s 130 -22.496681 5 C s
159 21.301156 6 C s 43 -18.657224 2 C s
74 18.146062 3 C py 101 -15.762501 4 C s
306 -10.611774 11 C py 104 -8.178976 4 C pz
275 7.672835 10 C s 393 -6.750138 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634353D-01
MO Center= 1.1D-01, 2.1D-02, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.591690 2 C s 130 -12.135587 5 C s
104 -9.382799 4 C pz 132 -7.932255 5 C py
159 -7.561483 6 C s 75 -7.344638 3 C pz
102 6.144010 4 C px 72 5.731131 3 C s
103 5.396527 4 C py 188 -4.683750 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662634D-01
MO Center= -3.4D-02, 1.5D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.076864 2 C s 159 -20.516581 6 C s
75 -12.598612 3 C pz 162 -9.970199 6 C pz
104 -9.660286 4 C pz 72 -9.034591 3 C s
130 -8.392519 5 C s 101 8.249932 4 C s
73 7.898115 3 C px 161 -7.835492 6 C py
Vector 105 Occ=0.000000D+00 E= 3.810881D-01
MO Center= 8.9D-02, 1.4D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.832753 5 C s 72 21.622722 3 C s
43 10.354763 2 C s 104 -8.869287 4 C pz
132 -8.117847 5 C py 74 7.925229 3 C py
75 -7.417995 3 C pz 188 7.161173 7 O s
14 -5.981097 1 O s 102 5.938332 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864032D-01
MO Center= -2.7D-01, 2.2D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.552111 3 C s 130 -11.006474 5 C s
104 -5.807734 4 C pz 68 4.916473 3 C s
103 4.263032 4 C py 75 -3.798105 3 C pz
102 3.665665 4 C px 300 -3.462793 11 C s
275 -3.069790 10 C s 97 2.938453 4 C s
Vector 107 Occ=0.000000D+00 E= 3.926544D-01
MO Center= 3.2D-01, -3.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.548517 3 C s 159 23.074480 6 C s
43 -22.797310 2 C s 101 -16.057561 4 C s
130 -14.286654 5 C s 74 13.461118 3 C py
219 9.436180 8 C py 275 9.377094 10 C s
75 8.464489 3 C pz 306 -6.970483 11 C py
Vector 108 Occ=0.000000D+00 E= 4.292082D-01
MO Center= -2.3D-01, -5.3D-01, 4.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.904324 5 C s 72 -12.174077 3 C s
75 11.872028 3 C pz 43 -10.530660 2 C s
104 8.175337 4 C pz 159 8.055202 6 C s
73 -7.247398 3 C px 133 6.605428 5 C pz
300 6.330838 11 C s 102 -5.347282 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382154D-01
MO Center= -2.3D-02, -8.0D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.828758 2 C s 159 -7.843232 6 C s
72 -6.512098 3 C s 75 -4.783044 3 C pz
306 -4.719079 11 C py 39 -4.600962 2 C s
300 4.380060 11 C s 219 3.838796 8 C py
188 3.677785 7 O s 101 3.437983 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478555D-01
MO Center= 3.1D-01, -2.2D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.813742 2 C s 159 -27.970969 6 C s
75 -20.817104 3 C pz 101 15.046867 4 C s
72 -13.508234 3 C s 73 12.294947 3 C px
74 -10.192502 3 C py 188 8.816331 7 O s
132 -8.603984 5 C py 133 -8.273247 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606857D-01
MO Center= 3.9D-02, 1.2D+00, 3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.091380 5 C s 72 -12.284970 3 C s
75 7.334562 3 C pz 104 5.761778 4 C pz
132 4.573940 5 C py 213 4.516452 8 C s
14 -4.446305 1 O s 73 -4.397276 3 C px
219 -4.372390 8 C py 275 -4.267397 10 C s
Vector 112 Occ=0.000000D+00 E= 4.664194D-01
MO Center= 8.0D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.454856 2 C s 300 6.767594 11 C s
159 -6.076200 6 C s 188 5.430073 7 O s
155 -5.391717 6 C s 97 -4.565949 4 C s
162 4.555031 6 C pz 213 -4.138472 8 C s
130 -3.834358 5 C s 75 -3.384383 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803919D-01
MO Center= -5.0D-01, 9.5D-01, 7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.622981 3 C s 43 -15.918125 2 C s
159 13.081562 6 C s 130 -10.234289 5 C s
39 -7.470172 2 C s 101 -7.131808 4 C s
14 5.388811 1 O s 126 5.206588 5 C s
188 -5.002435 7 O s 219 -4.946047 8 C py
Vector 114 Occ=0.000000D+00 E= 4.842149D-01
MO Center= 1.3D-01, 6.2D-01, -2.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.412125 2 C s 219 -4.434342 8 C py
300 4.282920 11 C s 126 4.123507 5 C s
97 -4.008151 4 C s 75 -3.944786 3 C pz
159 -3.517384 6 C s 271 -3.279422 10 C s
275 -3.158151 10 C s 101 3.063821 4 C s
Vector 115 Occ=0.000000D+00 E= 5.045333D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.637001 4 C s 75 12.456471 3 C pz
130 12.039840 5 C s 43 -9.757214 2 C s
126 -8.267810 5 C s 159 8.205462 6 C s
73 -7.874876 3 C px 132 7.315592 5 C py
300 6.945183 11 C s 72 -5.950290 3 C s
center of mass
--------------
x = 0.06170428 y = 0.06912258 z = 0.08835956
moments of inertia (a.u.)
------------------
2951.224697580583 382.786752421388 676.924873837919
382.786752421388 1630.417786080510 -893.364351753946
676.924873837919 -893.364351753946 2142.621585600605
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.630104 -2.652175 -2.652175 5.934454
1 0 1 0 -0.868834 -0.675787 -0.675787 0.482740
1 0 0 1 -1.522918 -1.915653 -1.915653 2.308388
2 2 0 0 -47.744138 -136.007390 -136.007390 224.270642
2 1 1 0 5.468463 98.565519 98.565519 -191.662575
2 1 0 1 -1.855911 181.222919 181.222919 -364.301748
2 0 2 0 -51.891467 -500.303592 -500.303592 948.715718
2 0 1 1 -6.296187 -239.425989 -239.425989 472.555791
2 0 0 2 -46.121531 -355.607154 -355.607154 665.092777
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.525778 5.173506 4.743243 0.000009 0.000005 0.000005
2 C -2.310473 2.943009 4.273129 0.000019 -0.000019 0.000010
3 C -0.986289 1.898859 2.058460 -0.000151 0.000011 -0.000107
4 C 0.162294 3.480111 0.282420 -0.000018 0.000020 -0.000019
5 C 1.398463 2.419547 -1.753887 0.000094 -0.000013 0.000073
6 C 1.526579 -0.200406 -2.077550 -0.000629 0.000024 -0.000382
7 O 2.841068 -1.230443 -4.050307 0.000049 0.000014 0.000002
8 C 0.334200 -1.809481 -0.331591 0.001778 -0.000028 0.000405
9 O 0.324123 -4.385075 -0.384603 -0.003120 0.000050 -0.000403
10 C 0.483035 -5.748881 -2.716828 0.001500 -0.000033 0.000123
11 C -0.888496 -0.710048 1.720998 0.000455 -0.000026 0.000285
12 H -3.140249 1.506432 5.550991 -0.000015 0.000007 -0.000002
13 H 0.075989 5.503598 0.534740 -0.000017 -0.000002 -0.000004
14 H 2.324677 3.617043 -3.134290 0.000027 -0.000009 0.000011
15 H 3.526510 0.105746 -5.075341 -0.000093 0.000005 -0.000051
16 H 0.023487 -7.689359 -2.227983 0.000212 -0.000037 0.000055
17 H 2.365897 -5.657523 -3.527865 -0.000053 0.000169 -0.000106
18 H -0.892291 -5.040797 -4.078907 -0.000122 -0.000136 0.000055
19 H -1.780749 -1.962569 3.069469 0.000075 -0.000000 0.000050
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.25 |
----------------------------------------
| WALL | 0.01 | 15.38 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 31 -535.49138411 -1.6D-06 0.00081 0.00013 0.00248 0.00895 2022.1
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.21163 0.00000
2 Stretch 2 3 1.47302 0.00000
3 Stretch 2 12 1.10814 0.00000
4 Stretch 3 4 1.39746 -0.00000
5 Stretch 3 11 1.39304 -0.00000
6 Stretch 4 5 1.37987 0.00000
7 Stretch 4 13 1.08004 -0.00000
8 Stretch 5 6 1.39860 -0.00000
9 Stretch 5 14 1.08415 -0.00000
10 Stretch 6 7 1.36776 0.00001
11 Stretch 6 8 1.40599 0.00001
12 Stretch 7 15 0.96216 -0.00000
13 Stretch 8 9 1.36325 -0.00000
14 Stretch 8 11 1.39173 0.00000
15 Stretch 9 10 1.43215 -0.00000
16 Stretch 10 16 1.08650 0.00000
17 Stretch 10 17 1.08595 0.00000
18 Stretch 10 18 1.09069 -0.00000
19 Stretch 11 19 1.08233 0.00000
20 Bend 1 2 3 124.99504 -0.00000
21 Bend 1 2 12 120.38050 -0.00000
22 Bend 2 3 4 121.15622 0.00000
23 Bend 2 3 11 119.43359 -0.00000
24 Bend 3 2 12 114.62445 0.00001
25 Bend 3 4 5 119.19923 -0.00001
26 Bend 3 4 13 119.47908 -0.00000
27 Bend 3 11 8 122.11470 0.00001
28 Bend 3 11 19 120.41000 -0.00000
29 Bend 4 3 11 119.40930 0.00000
30 Bend 4 5 6 121.45262 0.00001
31 Bend 4 5 14 120.18249 0.00000
32 Bend 5 4 13 121.32059 0.00001
33 Bend 5 6 7 120.87480 -0.00002
34 Bend 5 6 8 119.87515 -0.00000
35 Bend 6 5 14 118.35822 -0.00001
36 Bend 6 7 15 109.21680 -0.00001
37 Bend 6 8 9 126.42111 0.00006
38 Bend 6 8 11 117.92625 -0.00001
39 Bend 7 6 8 119.23839 0.00002
40 Bend 8 9 10 121.42049 0.00007
41 Bend 8 11 19 117.47516 -0.00000
42 Bend 9 8 11 115.60639 -0.00005
43 Bend 9 10 16 104.94796 -0.00002
44 Bend 9 10 17 111.84006 -0.00000
45 Bend 9 10 18 110.92746 0.00002
46 Bend 16 10 17 109.97003 -0.00000
47 Bend 16 10 18 109.43128 0.00001
48 Bend 17 10 18 109.61879 -0.00001
49 Torsion 1 2 3 4 0.16114 0.00000
50 Torsion 1 2 3 11 -179.49410 -0.00001
51 Torsion 2 3 4 5 179.52351 -0.00001
52 Torsion 2 3 4 13 -0.10105 -0.00001
53 Torsion 2 3 11 8 -179.97787 -0.00000
54 Torsion 2 3 11 19 0.16109 -0.00000
55 Torsion 3 4 5 6 -0.01084 0.00002
56 Torsion 3 4 5 14 -179.05565 -0.00001
57 Torsion 3 11 8 6 0.91638 0.00000
58 Torsion 3 11 8 9 178.60306 0.00007
59 Torsion 4 3 2 12 -179.81193 0.00000
60 Torsion 4 3 11 8 0.36080 -0.00002
61 Torsion 4 3 11 19 -179.50024 -0.00002
62 Torsion 4 5 6 7 -177.43409 -0.00006
63 Torsion 4 5 6 8 1.31420 -0.00003
64 Torsion 5 4 3 11 -0.82117 0.00001
65 Torsion 5 6 7 15 -1.77270 -0.00004
66 Torsion 5 6 8 9 -179.13752 -0.00005
67 Torsion 5 6 8 11 -1.73020 0.00002
68 Torsion 6 5 4 13 179.60656 0.00002
69 Torsion 6 8 9 10 -29.61664 0.00081
70 Torsion 6 8 11 19 -179.21870 0.00000
71 Torsion 7 6 5 14 1.62761 -0.00003
72 Torsion 7 6 8 9 -0.36871 -0.00003
73 Torsion 7 6 8 11 177.03861 0.00004
74 Torsion 8 6 5 14 -179.62410 -0.00001
75 Torsion 8 6 7 15 179.47114 -0.00006
76 Torsion 8 9 10 16 -167.97724 -0.00022
77 Torsion 8 9 10 17 72.82516 -0.00021
78 Torsion 8 9 10 18 -49.89483 -0.00021
79 Torsion 9 8 11 19 -1.53202 0.00007
80 Torsion 10 9 8 11 152.92358 0.00074
81 Torsion 11 3 2 12 0.53283 -0.00001
82 Torsion 11 3 4 13 179.55428 0.00001
83 Torsion 13 4 5 14 0.56176 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.1D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28763E-07
Largest S eigenvalue : 8.43490E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.55D-06 6.03D-06 8.43D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1753.5
Time prior to 1st pass: 1753.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913698451 -1.12D+03 5.66D-05 8.95D-05 1758.4
d= 0,ls=0.0,diis 2 -535.4913857779 -1.59D-05 3.77D-06 7.03D-07 1763.4
d= 0,ls=0.0,diis 3 -535.4913859269 -1.49D-07 1.19D-06 1.92D-07 1768.4
Total DFT energy = -535.491385926895
One electron energy = -1881.083261861304
Coulomb energy = 836.455625717153
Exchange-Corr. energy = -72.238177634083
Nuclear repulsion energy = 581.374427851339
Numeric. integr. density = 79.999990120260
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019333D+01
MO Center= -2.7D-01, 1.3D+00, 6.9D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.429477 3 C s 88 -0.365306 4 C s
60 0.343934 3 C s 89 -0.292595 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097638D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466991 7 O s 184 0.319896 7 O s
238 0.182573 9 O s 176 -0.158476 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070981D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469751 9 O s 242 0.325491 9 O s
180 -0.200881 7 O s 184 -0.163287 7 O s
213 0.158575 8 C s 234 -0.158630 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046835D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483229 1 O s 10 0.315309 1 O s
35 0.215120 2 C s 2 -0.164867 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780717D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221785 3 C s 296 0.216824 11 C s
93 0.209590 4 C s 122 0.198376 5 C s
151 0.173751 6 C s 209 0.172714 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804596D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260355 8 C s 93 0.236953 4 C s
122 0.202105 5 C s 267 0.192712 10 C s
296 -0.177085 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783868D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270629 3 C s 151 -0.249738 6 C s
122 -0.210841 5 C s 296 0.176184 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111631D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332448 10 C s 93 -0.170244 4 C s
151 0.156807 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672005D-01
MO Center= 6.9D-02, -7.6D-02, 1.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218293 11 C s 35 0.201546 2 C s
151 0.174406 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445712D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229579 4 C s 35 -0.188902 2 C s
122 -0.188141 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805195D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223882 2 C s 209 0.171654 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745776D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194366 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342972D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121646 9 O py 38 0.120312 2 C pz
321 0.111048 12 H s 96 -0.109515 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088123D-01
MO Center= -1.4D-02, -5.1D-01, 6.2D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163210 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911763D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192104 3 C s 130 -0.154856 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815290D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181285 9 O px 268 0.180563 10 C px
243 0.156746 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594665D-01
MO Center= -3.8D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139184 6 C s 299 0.137737 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501900D-01
MO Center= -1.1D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127094 7 O py 298 0.119690 11 C py
8 0.118721 1 O py 391 -0.115778 19 H s
10 0.115104 1 O s
Vector 29 Occ=2.000000D+00 E=-4.449363D-01
MO Center= 4.4D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140890 10 C py
Vector 30 Occ=2.000000D+00 E=-4.342879D-01
MO Center= 4.7D-01, -3.6D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192596 7 O px 185 0.168413 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216368D-01
MO Center= -7.9D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190830 1 O py 72 -0.179453 3 C s
182 -0.164122 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065944D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219181 1 O px 36 0.188300 2 C px
11 0.182024 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957697D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194228 7 O py 186 0.160022 7 O py
96 -0.150976 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857468D-01
MO Center= 6.2D-03, 2.3D-01, 1.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183414 4 C py 66 -0.154460 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703050D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146725 7 O px 185 0.136308 7 O px
239 -0.132334 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437571D-01
MO Center= 1.2D-01, -6.3D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189000 9 O pz 245 0.175202 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.265531D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252754 9 O px 243 0.238848 9 O px
235 0.174081 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661141D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188982 5 C px 297 -0.178744 11 C px
127 0.167371 5 C px 301 -0.156349 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620359D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325157 1 O pz 13 0.302873 1 O pz
5 0.225140 1 O pz 43 0.204617 2 C s
7 -0.179875 1 O px 11 -0.167658 1 O px
322 -0.164609 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358716D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207374 9 O px 243 0.203634 9 O px
210 -0.162093 8 C px 214 -0.157448 8 C px
Vector 41 Occ=0.000000D+00 E=-6.739799D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274369 2 C px 156 0.208586 6 C px
11 -0.201603 1 O px 36 0.202398 2 C px
102 -0.188322 4 C px 7 -0.186206 1 O px
73 0.185087 3 C px 42 0.167051 2 C pz
152 0.156445 6 C px 158 0.153298 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.006502D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.529313 8 C py 305 -0.477155 11 C px
275 0.467590 10 C s 131 -0.428096 5 C px
220 0.426064 8 C pz 102 0.340620 4 C px
218 0.341917 8 C px 307 -0.315288 11 C pz
133 -0.304001 5 C pz 127 -0.280342 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471186D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718744 14 H s 275 -1.551750 10 C s
43 -1.098241 2 C s 353 1.088895 15 H s
133 1.074226 5 C pz 75 0.911672 3 C pz
131 -0.780748 5 C px 219 -0.695242 8 C py
383 0.573356 18 H s 132 -0.566725 5 C py
Vector 44 Occ=0.000000D+00 E=-3.143923D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.219131 10 C s 43 1.847127 2 C s
393 -1.615248 19 H s 383 -1.486826 18 H s
363 -1.387357 16 H s 130 -1.379911 5 C s
343 1.125332 14 H s 75 -1.076627 3 C pz
306 -1.052738 11 C py 307 1.047749 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.507888D-03
MO Center= -3.4D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.505095 3 C s 343 -2.391013 14 H s
43 2.348226 2 C s 133 -2.060230 5 C pz
393 -1.999243 19 H s 323 -1.957881 12 H s
75 -1.689578 3 C pz 130 -1.416837 5 C s
306 -1.378508 11 C py 131 1.353545 5 C px
Vector 46 Occ=0.000000D+00 E= 1.493903D-02
MO Center= -3.3D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.260761 5 C s 275 2.234818 10 C s
333 -2.211902 13 H s 393 2.086279 19 H s
43 -1.897856 2 C s 343 -1.677809 14 H s
72 -1.628483 3 C s 306 1.557692 11 C py
103 1.476845 4 C py 383 -1.241198 18 H s
Vector 47 Occ=0.000000D+00 E= 2.313197D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.496583 3 C s 130 -2.405924 5 C s
383 -2.384874 18 H s 363 2.166977 16 H s
275 -1.722691 10 C s 373 1.548375 17 H s
219 -1.220390 8 C py 75 -1.153728 3 C pz
102 0.954183 4 C px 104 -0.900276 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730624D-02
MO Center= -3.0D-01, -1.5D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.520337 3 C s 130 -5.290964 5 C s
323 2.877380 12 H s 43 -2.463877 2 C s
104 -2.456367 4 C pz 101 -2.187098 4 C s
162 1.823953 6 C pz 393 -1.799804 19 H s
74 1.419920 3 C py 159 1.407407 6 C s
Vector 49 Occ=0.000000D+00 E= 2.924242D-02
MO Center= 1.7D-01, -9.0D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.113833 5 C s 43 2.976576 2 C s
363 2.973166 16 H s 333 -2.719968 13 H s
103 2.698669 4 C py 275 2.604336 10 C s
159 -2.324146 6 C s 277 1.920932 10 C py
393 1.822424 19 H s 373 -1.785120 17 H s
Vector 50 Occ=0.000000D+00 E= 3.754335D-02
MO Center= -5.7D-02, -6.6D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.187409 2 C s 159 -2.376921 6 C s
383 2.366267 18 H s 75 -2.022400 3 C pz
373 -1.987831 17 H s 333 -1.750673 13 H s
72 -1.542095 3 C s 101 1.468913 4 C s
132 -1.240265 5 C py 103 1.223276 4 C py
Vector 51 Occ=0.000000D+00 E= 4.841773D-02
MO Center= -8.2D-02, -2.2D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.093480 3 C s 343 -3.597137 14 H s
393 -3.440610 19 H s 130 -3.265863 5 C s
363 3.183923 16 H s 373 -2.767650 17 H s
333 2.723003 13 H s 133 -2.452776 5 C pz
307 2.106037 11 C pz 103 -2.030827 4 C py
Vector 52 Occ=0.000000D+00 E= 5.667023D-02
MO Center= 1.0D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.097435 14 H s 333 -4.242515 13 H s
132 -3.715853 5 C py 219 -3.011096 8 C py
101 2.736925 4 C s 103 2.724962 4 C py
393 -2.725229 19 H s 323 2.663007 12 H s
74 -2.212543 3 C py 353 -2.170302 15 H s
Vector 53 Occ=0.000000D+00 E= 6.018042D-02
MO Center= -1.0D-02, 3.6D-01, 9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.856515 3 C s 130 -4.544194 5 C s
343 3.188181 14 H s 393 -2.963003 19 H s
333 -2.391487 13 H s 104 -2.375390 4 C pz
323 2.223957 12 H s 73 2.165694 3 C px
373 2.027022 17 H s 103 2.011449 4 C py
Vector 54 Occ=0.000000D+00 E= 6.682273D-02
MO Center= 5.3D-01, -7.0D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.284243 3 C s 43 -8.126631 2 C s
130 -6.183770 5 C s 101 -5.804784 4 C s
159 5.718251 6 C s 74 3.621997 3 C py
161 2.405859 6 C py 275 2.235476 10 C s
73 -1.962126 3 C px 46 1.838133 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.110533D-02
MO Center= -8.2D-01, 4.8D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.604039 3 C s 130 -8.489954 5 C s
101 -3.529854 4 C s 43 -3.267246 2 C s
104 -2.857447 4 C pz 75 -2.736221 3 C pz
159 2.422840 6 C s 307 2.371322 11 C pz
393 -2.329508 19 H s 74 2.220999 3 C py
Vector 56 Occ=0.000000D+00 E= 8.434599D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.090719 2 C s 75 -10.957464 3 C pz
159 -9.449504 6 C s 133 -8.531782 5 C pz
73 6.935540 3 C px 101 6.139233 4 C s
343 -5.643996 14 H s 131 5.511008 5 C px
130 -4.984089 5 C s 161 -4.408048 6 C py
Vector 57 Occ=0.000000D+00 E= 8.664432D-02
MO Center= -5.8D-02, 9.9D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.912840 2 C s 159 -8.958985 6 C s
101 6.537251 4 C s 75 -5.597405 3 C pz
72 -4.750617 3 C s 74 -3.991619 3 C py
333 -3.935670 13 H s 132 -3.897051 5 C py
133 -3.513579 5 C pz 103 3.022092 4 C py
Vector 58 Occ=0.000000D+00 E= 9.591890D-02
MO Center= -2.7D-01, -9.0D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.815603 2 C s 219 6.570320 8 C py
306 -4.259579 11 C py 275 3.954076 10 C s
75 -3.737576 3 C pz 373 3.583967 17 H s
133 -3.434354 5 C pz 383 -3.240494 18 H s
393 -3.196812 19 H s 130 -2.964783 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010776D-01
MO Center= 3.7D-01, -3.9D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.604986 2 C s 219 5.231060 8 C py
159 -3.314934 6 C s 306 -3.050504 11 C py
275 3.018625 10 C s 131 2.909569 5 C px
343 -2.854574 14 H s 160 -2.828551 6 C px
133 -2.573417 5 C pz 75 -2.339621 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054790D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.109700 2 C s 75 -9.490073 3 C pz
159 -9.148053 6 C s 133 -7.439476 5 C pz
275 -7.420411 10 C s 393 -6.526453 19 H s
130 -6.204830 5 C s 73 5.734719 3 C px
162 5.168373 6 C pz 101 5.090368 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122898D-01
MO Center= 5.9D-01, 1.1D+00, -7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.008831 2 C s 72 -13.608711 3 C s
159 -12.558346 6 C s 132 -6.246359 5 C py
343 5.789191 14 H s 101 5.488978 4 C s
46 -4.673450 2 C pz 75 -4.599066 3 C pz
74 -4.279390 3 C py 161 -4.041875 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142517D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.850363 3 C s 275 8.853857 10 C s
307 6.260982 11 C pz 393 -6.213063 19 H s
130 -5.381116 5 C s 306 -4.777111 11 C py
305 -4.403575 11 C px 323 -3.776725 12 H s
75 -3.379221 3 C pz 74 3.006186 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188660D-01
MO Center= 4.0D-01, 5.9D-01, -7.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.141139 3 C s 130 -10.362596 5 C s
159 7.516948 6 C s 275 6.800578 10 C s
43 -6.302332 2 C s 101 -5.793412 4 C s
74 5.615017 3 C py 104 -3.869052 4 C pz
103 3.511520 4 C py 343 -3.365667 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260191D-01
MO Center= 3.3D-03, -1.7D+00, -5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.145079 3 C s 43 -14.582266 2 C s
130 -14.595710 5 C s 275 -12.303753 10 C s
159 12.002911 6 C s 219 -8.585788 8 C py
101 -7.294200 4 C s 162 5.862153 6 C pz
74 5.605144 3 C py 307 4.942442 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280392D-01
MO Center= -2.9D-01, -8.7D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.921256 2 C s 159 -9.480453 6 C s
72 -6.646988 3 C s 275 -5.472558 10 C s
101 5.199966 4 C s 75 -4.748093 3 C pz
219 4.376754 8 C py 73 4.224346 3 C px
306 -4.201902 11 C py 161 -3.814337 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314927D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.745423 3 C s 130 -6.460049 5 C s
43 4.601394 2 C s 323 -3.954637 12 H s
104 -3.790205 4 C pz 363 3.412116 16 H s
219 3.295995 8 C py 74 3.252242 3 C py
277 2.842000 10 C py 131 2.682245 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395827D-01
MO Center= -5.1D-02, -8.9D-01, 5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.304217 16 H s 277 4.000116 10 C py
373 -3.445167 17 H s 275 2.907479 10 C s
305 -2.430648 11 C px 306 2.340703 11 C py
43 -2.268605 2 C s 162 2.098049 6 C pz
74 -2.075479 3 C py 383 -2.007238 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405822D-01
MO Center= -5.4D-01, -4.9D-01, 5.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.630817 3 C s 43 -13.189254 2 C s
159 11.738992 6 C s 101 -7.369135 4 C s
74 6.663603 3 C py 130 -6.302115 5 C s
75 5.579459 3 C pz 46 5.276405 2 C pz
161 4.279157 6 C py 220 4.261115 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.455122D-01
MO Center= -5.1D-01, 3.2D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.135371 2 C s 159 -10.497698 6 C s
132 -8.352984 5 C py 73 7.821535 3 C px
104 -7.611902 4 C pz 75 -7.339666 3 C pz
130 -7.249970 5 C s 46 -6.847057 2 C pz
323 6.140459 12 H s 101 6.089194 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492264D-01
MO Center= -2.9D-01, 2.4D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.774701 3 C s 130 -6.604417 5 C s
104 -5.484936 4 C pz 275 -4.940896 10 C s
323 4.941347 12 H s 103 -4.819418 4 C py
101 -4.680967 4 C s 159 4.578123 6 C s
102 4.123696 4 C px 393 -3.845987 19 H s
Vector 71 Occ=0.000000D+00 E= 1.505111D-01
MO Center= 4.9D-01, 1.3D+00, -6.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.240287 2 C s 159 -9.455034 6 C s
103 8.861513 4 C py 333 -8.624518 13 H s
132 -8.561972 5 C py 75 -7.857725 3 C pz
101 7.505931 4 C s 130 -6.674925 5 C s
102 5.917590 4 C px 343 5.692564 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601864D-01
MO Center= 4.4D-02, 5.4D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.413368 14 H s 132 -7.165265 5 C py
72 -5.846780 3 C s 162 -5.827917 6 C pz
133 5.718450 5 C pz 220 4.575870 8 C pz
103 4.461087 4 C py 333 -3.772820 13 H s
43 3.247574 2 C s 353 -3.046649 15 H s
Vector 73 Occ=0.000000D+00 E= 1.639529D-01
MO Center= 4.9D-01, -1.1D-01, 7.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -17.468212 3 C s 43 16.972811 2 C s
159 -14.189932 6 C s 101 10.670486 4 C s
75 -10.408277 3 C pz 130 8.167211 5 C s
74 -5.519832 3 C py 133 -4.741569 5 C pz
219 -4.259306 8 C py 44 3.946275 2 C px
Vector 74 Occ=0.000000D+00 E= 1.642023D-01
MO Center= -4.8D-01, -1.1D+00, 5.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.572489 3 C s 130 -23.937433 5 C s
104 -11.002067 4 C pz 101 -9.851586 4 C s
393 -9.399026 19 H s 74 9.187781 3 C py
43 -7.785140 2 C s 159 7.519181 6 C s
102 7.210272 4 C px 323 5.854283 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708359D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.076976 3 C s 103 5.194660 4 C py
130 -5.116381 5 C s 43 -4.507669 2 C s
333 -4.353436 13 H s 306 3.824087 11 C py
343 3.499141 14 H s 307 3.399973 11 C pz
132 -3.180901 5 C py 45 2.931367 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809941D-01
MO Center= -4.4D-01, 5.4D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.474524 2 C s 130 -9.989025 5 C s
72 7.165749 3 C s 75 -6.934744 3 C pz
133 -6.294089 5 C pz 102 6.156155 4 C px
333 5.715248 13 H s 104 -5.368212 4 C pz
159 -5.330584 6 C s 103 -4.797763 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824260D-01
MO Center= 5.2D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.357325 5 C s 43 -18.067241 2 C s
104 14.765758 4 C pz 72 -13.698654 3 C s
75 11.901285 3 C pz 159 9.724303 6 C s
132 8.387896 5 C py 73 -7.713671 3 C px
102 -7.445107 4 C px 131 -6.432333 5 C px
Vector 78 Occ=0.000000D+00 E= 1.927809D-01
MO Center= 1.7D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.861980 2 C s 72 -17.172318 3 C s
159 -15.141561 6 C s 101 9.064884 4 C s
46 -6.056350 2 C pz 73 5.449999 3 C px
131 5.057197 5 C px 74 -4.568802 3 C py
104 -4.574706 4 C pz 130 4.312509 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977856D-01
MO Center= -8.3D-02, -1.6D-02, 9.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.500926 2 C s 75 -10.610892 3 C pz
159 -10.553886 6 C s 73 10.137302 3 C px
130 -10.159659 5 C s 161 -7.961353 6 C py
131 7.440098 5 C px 306 -6.570168 11 C py
133 -6.437832 5 C pz 104 -5.641132 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024032D-01
MO Center= 2.5D-01, 9.5D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.467278 3 C s 130 -37.492792 5 C s
104 -16.938672 4 C pz 101 -13.946078 4 C s
74 11.124088 3 C py 102 9.854833 4 C px
159 9.862545 6 C s 43 -8.061852 2 C s
161 6.681981 6 C py 75 -5.632081 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072548D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.532105 3 C s 130 -31.579698 5 C s
133 -14.383585 5 C pz 219 13.589200 8 C py
74 12.672584 3 C py 75 -12.646265 3 C pz
162 10.522198 6 C pz 104 -10.393696 4 C pz
101 -9.958063 4 C s 275 9.356332 10 C s
Vector 82 Occ=0.000000D+00 E= 2.241049D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.228760 2 C s 159 -16.333174 6 C s
72 -11.661164 3 C s 132 -10.044980 5 C py
219 -8.624139 8 C py 104 -8.484514 4 C pz
46 -7.576663 2 C pz 162 6.163602 6 C pz
101 6.016805 4 C s 102 5.789545 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350382D-01
MO Center= 4.2D-01, -4.2D-01, 4.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.580111 3 C s 219 -12.493283 8 C py
275 -11.496582 10 C s 130 -9.218057 5 C s
73 6.897851 3 C px 220 -5.734621 8 C pz
104 -5.102320 4 C pz 75 -4.809202 3 C pz
213 4.439645 8 C s 217 4.300507 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411106D-01
MO Center= 4.0D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.097529 5 C s 72 47.436387 3 C s
104 -26.280871 4 C pz 75 -24.089949 3 C pz
43 18.955982 2 C s 102 18.456177 4 C px
133 -15.733525 5 C pz 132 -14.115303 5 C py
73 12.687039 3 C px 103 11.438069 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461011D-01
MO Center= 6.1D-02, -9.7D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.435769 3 C s 130 -14.653831 5 C s
101 -14.422146 4 C s 159 13.189826 6 C s
43 -12.171693 2 C s 275 11.279839 10 C s
74 9.860104 3 C py 219 8.517010 8 C py
75 7.402675 3 C pz 104 -7.383186 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519451D-01
MO Center= 4.7D-01, -6.0D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.270709 5 C s 72 -22.046683 3 C s
104 12.315927 4 C pz 75 11.760666 3 C pz
132 10.956188 5 C py 73 -10.835747 3 C px
219 10.242062 8 C py 43 -9.892335 2 C s
306 -6.946457 11 C py 133 6.879958 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.576501D-01
MO Center= 2.3D-01, 2.5D-01, 5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.547318 3 C s 130 -18.518814 5 C s
104 -11.726614 4 C pz 219 10.725862 8 C py
306 -8.505966 11 C py 101 -7.534039 4 C s
74 7.391600 3 C py 393 -5.867375 19 H s
102 4.787357 4 C px 73 4.682959 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617526D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.510196 2 C s 72 -44.312344 3 C s
159 -40.570577 6 C s 101 25.670667 4 C s
75 -20.268990 3 C pz 74 -16.240620 3 C py
161 -14.931274 6 C py 73 12.396031 3 C px
130 10.961707 5 C s 162 -10.743098 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670881D-01
MO Center= -3.5D-01, 1.4D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.339876 2 C s 159 -39.149665 6 C s
72 -26.062240 3 C s 75 -25.342624 3 C pz
101 22.525728 4 C s 132 -18.405371 5 C py
73 14.910193 3 C px 275 10.573275 10 C s
104 -9.796800 4 C pz 74 -9.444421 3 C py
Vector 90 Occ=0.000000D+00 E= 2.725144D-01
MO Center= -2.9D-01, 5.5D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.876392 3 C s 130 -15.369542 5 C s
43 -9.562656 2 C s 275 7.477513 10 C s
133 -7.396278 5 C pz 101 -7.229506 4 C s
307 7.163393 11 C pz 162 6.983514 6 C pz
159 6.784102 6 C s 74 5.449781 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771096D-01
MO Center= 7.6D-01, 7.2D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.675175 2 C s 159 -29.646608 6 C s
75 -23.057068 3 C pz 133 -16.362089 5 C pz
73 14.104139 3 C px 101 13.583289 4 C s
130 -13.526160 5 C s 104 -11.736663 4 C pz
131 10.195345 5 C px 161 -8.811962 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872996D-01
MO Center= -2.4D-02, -2.8D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.719702 3 C s 130 -24.899088 5 C s
275 -17.660475 10 C s 104 -13.972196 4 C pz
219 -10.097580 8 C py 102 8.811996 4 C px
132 -8.028973 5 C py 75 -7.122338 3 C pz
133 -6.419963 5 C pz 307 6.239883 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901750D-01
MO Center= -1.6D-01, 3.4D-01, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.852711 2 C s 130 -19.526229 5 C s
75 -15.063557 3 C pz 72 13.860960 3 C s
275 -13.451547 10 C s 132 -12.308581 5 C py
104 -11.955612 4 C pz 159 -10.400007 6 C s
73 9.262518 3 C px 102 7.554302 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935154D-01
MO Center= -8.2D-04, 7.5D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.331852 3 C pz 307 10.323406 11 C pz
219 -10.206699 8 C py 72 10.152787 3 C s
220 -10.182983 8 C pz 130 -8.577410 5 C s
133 -7.544814 5 C pz 73 5.969943 3 C px
162 5.927639 6 C pz 104 -5.614247 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045080D-01
MO Center= -4.1D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.368437 5 C s 43 -28.490268 2 C s
72 -26.549411 3 C s 104 25.676084 4 C pz
75 22.764488 3 C pz 132 21.421818 5 C py
159 16.757650 6 C s 102 -16.357218 4 C px
73 -13.633977 3 C px 46 9.602903 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135824D-01
MO Center= -3.0D-01, -1.3D+00, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.438511 3 C s 130 -12.283987 5 C s
43 -11.825199 2 C s 159 9.979704 6 C s
101 -8.445242 4 C s 74 7.299214 3 C py
275 5.610390 10 C s 161 4.946271 6 C py
160 -3.789746 6 C px 213 -3.677059 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231663D-01
MO Center= -5.4D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.815364 3 C s 130 -32.225271 5 C s
43 -21.935457 2 C s 159 20.228304 6 C s
101 -17.501990 4 C s 104 -14.613354 4 C pz
74 13.312165 3 C py 161 9.912618 6 C py
102 9.313870 4 C px 219 -6.580613 8 C py
Vector 98 Occ=0.000000D+00 E= 3.289994D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.906809 3 C s 130 -32.374807 5 C s
43 17.317015 2 C s 104 -15.793375 4 C pz
133 -13.416749 5 C pz 75 -13.344627 3 C pz
74 12.688995 3 C py 102 9.923668 4 C px
73 8.233847 3 C px 188 8.012047 7 O s
Vector 99 Occ=0.000000D+00 E= 3.389024D-01
MO Center= 4.0D-01, -2.5D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.748866 5 C s 72 -7.887788 3 C s
246 -6.024216 9 O s 132 5.688691 5 C py
161 -5.708723 6 C py 104 5.442516 4 C pz
343 -5.362488 14 H s 101 5.246154 4 C s
126 5.105411 5 C s 219 5.099688 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486119D-01
MO Center= 4.4D-01, -3.8D-01, -8.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.269820 2 C s 159 -16.968091 6 C s
72 -16.539497 3 C s 74 -13.513778 3 C py
219 -11.718749 8 C py 132 -10.594311 5 C py
101 10.473929 4 C s 306 9.702654 11 C py
75 -6.295167 3 C pz 103 5.721885 4 C py
Vector 101 Occ=0.000000D+00 E= 3.576575D-01
MO Center= 5.9D-01, -2.2D-01, -2.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.747804 2 C s 72 -20.445413 3 C s
159 -17.764676 6 C s 103 -11.653612 4 C py
75 -11.453321 3 C pz 101 10.619760 4 C s
161 -10.143313 6 C py 246 -8.428651 9 O s
130 7.887924 5 C s 393 -7.458025 19 H s
Vector 102 Occ=0.000000D+00 E= 3.596206D-01
MO Center= -4.4D-01, 7.6D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.044052 3 C s 130 -22.949660 5 C s
159 21.711111 6 C s 43 -19.044204 2 C s
74 18.321893 3 C py 101 -16.041409 4 C s
306 -10.353659 11 C py 104 -8.293143 4 C pz
275 7.774043 10 C s 393 -6.463875 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634196D-01
MO Center= 1.2D-01, 8.9D-03, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.006364 2 C s 130 -11.968531 5 C s
104 -9.405160 4 C pz 132 -7.922465 5 C py
159 -7.913230 6 C s 75 -7.561870 3 C pz
102 6.148960 4 C px 72 5.332019 3 C s
103 5.245560 4 C py 188 -4.607663 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662907D-01
MO Center= -3.8D-02, 1.5D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.007025 2 C s 159 -20.499474 6 C s
75 -12.546037 3 C pz 162 -9.928791 6 C pz
104 -9.625442 4 C pz 72 -9.021639 3 C s
130 -8.309688 5 C s 101 8.254711 4 C s
73 7.866119 3 C px 161 -7.837570 6 C py
Vector 105 Occ=0.000000D+00 E= 3.811851D-01
MO Center= 8.9D-02, 1.2D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.966401 5 C s 72 21.814741 3 C s
43 10.301973 2 C s 104 -8.958570 4 C pz
132 -8.141068 5 C py 74 7.942033 3 C py
75 -7.460252 3 C pz 188 7.196634 7 O s
14 -5.966141 1 O s 102 5.983951 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864277D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.019172 3 C s 130 -10.683776 5 C s
104 -5.701988 4 C pz 68 4.892984 3 C s
103 4.164392 4 C py 75 -3.812087 3 C pz
102 3.599059 4 C px 300 -3.417720 11 C s
275 -3.109555 10 C s 97 2.929760 4 C s
Vector 107 Occ=0.000000D+00 E= 3.928010D-01
MO Center= 3.3D-01, -4.1D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.508792 3 C s 159 23.189436 6 C s
43 -22.932029 2 C s 101 -16.124317 4 C s
130 -14.289384 5 C s 74 13.480691 3 C py
219 9.474716 8 C py 275 9.438931 10 C s
75 8.502693 3 C pz 306 -6.973614 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291596D-01
MO Center= -2.3D-01, -5.5D-01, -7.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.920444 5 C s 72 -12.118537 3 C s
75 11.916563 3 C pz 43 -10.673205 2 C s
104 8.211662 4 C pz 159 8.129347 6 C s
73 -7.280523 3 C px 133 6.628074 5 C pz
300 6.266703 11 C s 102 -5.373670 4 C px
Vector 109 Occ=0.000000D+00 E= 4.384170D-01
MO Center= -2.8D-02, -8.1D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.512640 2 C s 159 -7.585025 6 C s
72 -6.506789 3 C s 306 -4.779646 11 C py
39 -4.598620 2 C s 75 -4.495143 3 C pz
300 4.515583 11 C s 219 3.831365 8 C py
188 3.620589 7 O s 101 3.320947 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479821D-01
MO Center= 3.1D-01, -1.9D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.093960 2 C s 159 -28.172137 6 C s
75 -20.925644 3 C pz 101 15.184102 4 C s
72 -13.598502 3 C s 73 12.386301 3 C px
74 -10.202716 3 C py 188 8.903185 7 O s
132 -8.692225 5 C py 133 -8.352953 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606577D-01
MO Center= 4.2D-02, 1.2D+00, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.126638 5 C s 72 -12.056234 3 C s
75 7.536473 3 C pz 104 5.821952 4 C pz
132 4.688720 5 C py 213 4.590467 8 C s
73 -4.532082 3 C px 14 -4.457505 1 O s
43 -4.375283 2 C s 219 -4.287554 8 C py
Vector 112 Occ=0.000000D+00 E= 4.663768D-01
MO Center= 7.8D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.298933 2 C s 300 6.826044 11 C s
159 -5.987753 6 C s 155 -5.328332 6 C s
188 5.353721 7 O s 97 -4.529038 4 C s
162 4.519739 6 C pz 213 -4.090058 8 C s
130 -3.446082 5 C s 75 -3.194257 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803010D-01
MO Center= -5.0D-01, 9.5D-01, 7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.662237 3 C s 43 -15.878116 2 C s
159 13.083764 6 C s 130 -10.369805 5 C s
39 -7.455811 2 C s 101 -7.172630 4 C s
14 5.380477 1 O s 126 5.219771 5 C s
74 4.961361 3 C py 188 -4.963942 7 O s
Vector 114 Occ=0.000000D+00 E= 4.842909D-01
MO Center= 1.3D-01, 6.2D-01, -2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.197792 2 C s 219 -4.426490 8 C py
300 4.254145 11 C s 126 4.157694 5 C s
97 -3.982537 4 C s 75 -3.872712 3 C pz
159 -3.334912 6 C s 271 -3.327166 10 C s
275 -3.124669 10 C s 101 2.965608 4 C s
Vector 115 Occ=0.000000D+00 E= 5.044714D-01
MO Center= -2.3D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.621480 4 C s 75 12.451805 3 C pz
130 12.046009 5 C s 43 -9.741771 2 C s
126 -8.266214 5 C s 159 8.178704 6 C s
73 -7.880464 3 C px 132 7.307783 5 C py
300 6.948637 11 C s 72 -6.001202 3 C s
center of mass
--------------
x = 0.06216958 y = 0.06914061 z = 0.08822106
moments of inertia (a.u.)
------------------
2950.765957538126 382.762402822357 677.062068768239
382.762402822357 1630.460745867032 -893.142822929294
677.062068768239 -893.142822929294 2143.010730753944
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.631201 -2.668020 -2.668020 5.967242
1 0 1 0 -0.868235 -0.676133 -0.676133 0.484031
1 0 0 1 -1.522254 -1.910507 -1.910507 2.298759
2 2 0 0 -47.729968 -136.127940 -136.127940 224.525911
2 1 1 0 5.477820 98.543730 98.543730 -191.609640
2 1 0 1 -1.861673 181.252396 181.252396 -364.366466
2 0 2 0 -51.892079 -500.292751 -500.292751 948.693423
2 0 1 1 -6.296700 -239.369126 -239.369126 472.441552
2 0 0 2 -46.137363 -355.496065 -355.496065 664.854767
Line search:
step= 1.00 grad=-2.2D-06 hess= 3.5D-07 energy= -535.491386 mode=accept
new step= 1.00 predicted energy= -535.491386
--------
Step 32
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33706133 2.73751782 2.50960698
2 C 6.0000 -1.22318509 1.55721533 2.26068312
3 C 6.0000 -0.52188073 1.00477434 1.08903724
4 C 6.0000 0.08622513 1.84162167 0.14946011
5 C 6.0000 0.74072796 1.28049496 -0.92794333
6 C 6.0000 0.80874555 -0.10592569 -1.09922435
7 O 8.0000 1.50435979 -0.65080063 -2.14323987
8 C 6.0000 0.17762325 -0.95751411 -0.17550049
9 O 8.0000 0.17282120 -2.32049550 -0.20335043
10 C 6.0000 0.25422052 -3.04225476 -1.43765612
11 C 6.0000 -0.46999912 -0.37578240 0.91036249
12 H 1.0000 -1.66280339 0.79696564 2.93650268
13 H 1.0000 0.04049312 2.91239630 0.28306397
14 H 1.0000 1.23086322 1.91425533 -1.65836095
15 H 1.0000 1.86976137 0.05638322 -2.68374313
16 H 1.0000 0.01791982 -4.07026405 -1.17723296
17 H 1.0000 1.24781977 -2.98878603 -1.87246625
18 H 1.0000 -0.47970602 -2.67169850 -2.15444016
19 H 1.0000 -0.94244150 -1.03866331 1.62368233
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3744278513
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.9672415400 0.4840308736 2.2987590415
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28763E-07
Largest S eigenvalue : 8.43490E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.55D-06 6.03D-06 8.43D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1768.7
Time prior to 1st pass: 1768.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913859383 -1.12D+03 1.50D-06 1.07D-07 1773.6
d= 0,ls=0.0,diis 2 -535.4913859002 3.81D-08 1.01D-06 4.63D-07 1778.6
Total DFT energy = -535.491385900187
One electron energy = -1881.083037609782
Coulomb energy = 836.455343136554
Exchange-Corr. energy = -72.238119278298
Nuclear repulsion energy = 581.374427851339
Numeric. integr. density = 79.999990120554
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019334D+01
MO Center= -2.8D-01, 1.3D+00, 7.1D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.437054 3 C s 88 -0.356144 4 C s
60 0.350001 3 C s 89 -0.285257 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097659D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467095 7 O s 184 0.319978 7 O s
238 0.182339 9 O s 176 -0.158512 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070974D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469838 9 O s 242 0.325540 9 O s
180 -0.200651 7 O s 184 -0.163128 7 O s
213 0.158551 8 C s 234 -0.158659 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046816D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483220 1 O s 10 0.315305 1 O s
35 0.215127 2 C s 2 -0.164865 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780776D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221769 3 C s 296 0.216791 11 C s
93 0.209609 4 C s 122 0.198411 5 C s
151 0.173775 6 C s 209 0.172695 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804601D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260287 8 C s 93 0.236926 4 C s
122 0.202288 5 C s 267 0.192660 10 C s
296 -0.177254 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783937D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270704 3 C s 151 -0.249781 6 C s
122 -0.210653 5 C s 296 0.176040 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111626D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332446 10 C s 93 -0.170222 4 C s
151 0.156819 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672026D-01
MO Center= 6.9D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218305 11 C s 35 0.201499 2 C s
151 0.174369 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445792D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229586 4 C s 35 -0.188930 2 C s
122 -0.188109 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805177D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223911 2 C s 209 0.171681 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745902D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194333 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343000D-01
MO Center= -9.2D-02, 8.5D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121647 9 O py 38 0.120289 2 C pz
321 0.111029 12 H s 96 -0.109528 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088082D-01
MO Center= -1.4D-02, -5.1D-01, 6.2D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163211 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911782D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192094 3 C s 130 -0.154843 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815253D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181259 9 O px 268 0.180542 10 C px
243 0.156725 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594669D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139176 6 C s 299 0.137761 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501903D-01
MO Center= -1.1D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127280 7 O py 298 0.119718 11 C py
8 0.118503 1 O py 391 -0.115751 19 H s
10 0.114925 1 O s
Vector 29 Occ=2.000000D+00 E=-4.449344D-01
MO Center= 4.4D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140944 10 C py
Vector 30 Occ=2.000000D+00 E=-4.342963D-01
MO Center= 4.7D-01, -3.6D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192625 7 O px 185 0.168436 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216348D-01
MO Center= -7.9D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190888 1 O py 72 -0.179484 3 C s
182 -0.164183 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065888D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219148 1 O px 36 0.188298 2 C px
11 0.181999 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957776D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194189 7 O py 186 0.159984 7 O py
96 -0.150946 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857488D-01
MO Center= 5.9D-03, 2.3D-01, 1.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183428 4 C py 66 -0.154503 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703040D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146699 7 O px 185 0.136285 7 O px
239 -0.132312 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437568D-01
MO Center= 1.2D-01, -6.3D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189008 9 O pz 245 0.175207 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.265502D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252753 9 O px 243 0.238847 9 O px
235 0.174080 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661177D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188977 5 C px 297 -0.178757 11 C px
127 0.167374 5 C px 301 -0.156357 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620202D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325159 1 O pz 13 0.302879 1 O pz
5 0.225141 1 O pz 43 0.204611 2 C s
7 -0.179953 1 O px 11 -0.167733 1 O px
322 -0.164631 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358747D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207396 9 O px 243 0.203655 9 O px
210 -0.162086 8 C px 214 -0.157443 8 C px
Vector 41 Occ=0.000000D+00 E=-6.739616D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274341 2 C px 156 0.208598 6 C px
11 -0.201597 1 O px 36 0.202379 2 C px
102 -0.188327 4 C px 7 -0.186200 1 O px
73 0.185109 3 C px 42 0.167035 2 C pz
152 0.156455 6 C px 158 0.153313 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.006889D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.529279 8 C py 305 -0.477106 11 C px
275 0.467512 10 C s 131 -0.428119 5 C px
220 0.426042 8 C pz 102 0.340634 4 C px
218 0.341880 8 C px 307 -0.315273 11 C pz
133 -0.304010 5 C pz 127 -0.280357 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471697D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718626 14 H s 275 -1.551435 10 C s
43 -1.097974 2 C s 353 1.088884 15 H s
133 1.074085 5 C pz 75 0.911477 3 C pz
131 -0.780643 5 C px 219 -0.695144 8 C py
383 0.573253 18 H s 132 -0.566744 5 C py
Vector 44 Occ=0.000000D+00 E=-3.144234D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.219486 10 C s 43 1.847109 2 C s
393 -1.614889 19 H s 383 -1.487021 18 H s
363 -1.387301 16 H s 130 -1.379910 5 C s
343 1.125517 14 H s 75 -1.076620 3 C pz
306 -1.052525 11 C py 307 1.047560 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.507966D-03
MO Center= -3.4D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.504975 3 C s 343 -2.391358 14 H s
43 2.348099 2 C s 133 -2.060300 5 C pz
393 -1.999140 19 H s 323 -1.957632 12 H s
75 -1.689635 3 C pz 130 -1.416686 5 C s
306 -1.378429 11 C py 131 1.353651 5 C px
Vector 46 Occ=0.000000D+00 E= 1.493794D-02
MO Center= -3.7D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.261430 5 C s 275 2.235084 10 C s
333 -2.211428 13 H s 393 2.086740 19 H s
43 -1.898305 2 C s 343 -1.677497 14 H s
72 -1.629390 3 C s 306 1.557997 11 C py
103 1.476475 4 C py 383 -1.241225 18 H s
Vector 47 Occ=0.000000D+00 E= 2.313163D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.497246 3 C s 130 -2.406427 5 C s
383 -2.385080 18 H s 363 2.166952 16 H s
275 -1.722887 10 C s 373 1.548695 17 H s
219 -1.220492 8 C py 75 -1.153811 3 C pz
102 0.954241 4 C px 104 -0.900531 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730722D-02
MO Center= -3.0D-01, -1.5D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.520382 3 C s 130 -5.291866 5 C s
323 2.877046 12 H s 43 -2.462999 2 C s
104 -2.456587 4 C pz 101 -2.186963 4 C s
162 1.824250 6 C pz 393 -1.798906 19 H s
74 1.420024 3 C py 159 1.406627 6 C s
Vector 49 Occ=0.000000D+00 E= 2.924211D-02
MO Center= 1.7D-01, -9.0D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.111949 5 C s 43 2.977980 2 C s
363 2.973267 16 H s 333 -2.719954 13 H s
103 2.698529 4 C py 275 2.604593 10 C s
159 -2.325028 6 C s 277 1.921076 10 C py
393 1.823072 19 H s 373 -1.785599 17 H s
Vector 50 Occ=0.000000D+00 E= 3.754302D-02
MO Center= -5.8D-02, -6.6D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.187418 2 C s 159 -2.376904 6 C s
383 2.366237 18 H s 75 -2.022444 3 C pz
373 -1.987730 17 H s 333 -1.750538 13 H s
72 -1.541955 3 C s 101 1.468909 4 C s
132 -1.240205 5 C py 103 1.223170 4 C py
Vector 51 Occ=0.000000D+00 E= 4.841835D-02
MO Center= -8.2D-02, -2.2D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.093579 3 C s 343 -3.597935 14 H s
393 -3.440409 19 H s 130 -3.265829 5 C s
363 3.183835 16 H s 373 -2.767561 17 H s
333 2.724038 13 H s 133 -2.453098 5 C pz
307 2.105927 11 C pz 103 -2.031526 4 C py
Vector 52 Occ=0.000000D+00 E= 5.666972D-02
MO Center= 1.0D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.096564 14 H s 333 -4.241947 13 H s
132 -3.715681 5 C py 219 -3.011345 8 C py
101 2.737535 4 C s 103 2.724389 4 C py
393 -2.725258 19 H s 323 2.662905 12 H s
74 -2.212865 3 C py 353 -2.170064 15 H s
Vector 53 Occ=0.000000D+00 E= 6.018042D-02
MO Center= -1.0D-02, 3.6D-01, 9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.856379 3 C s 130 -4.544090 5 C s
343 3.188543 14 H s 393 -2.963539 19 H s
333 -2.391857 13 H s 104 -2.375419 4 C pz
323 2.224407 12 H s 73 2.165653 3 C px
373 2.026702 17 H s 103 2.011635 4 C py
Vector 54 Occ=0.000000D+00 E= 6.682082D-02
MO Center= 5.3D-01, -7.0D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.280015 3 C s 43 -8.125009 2 C s
130 -6.180599 5 C s 101 -5.803203 4 C s
159 5.717079 6 C s 74 3.620904 3 C py
161 2.405634 6 C py 275 2.235130 10 C s
73 -1.962732 3 C px 46 1.837751 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.110452D-02
MO Center= -8.2D-01, 4.7D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.607224 3 C s 130 -8.492104 5 C s
101 -3.531506 4 C s 43 -3.269424 2 C s
104 -2.857995 4 C pz 75 -2.736021 3 C pz
159 2.424364 6 C s 307 2.371759 11 C pz
393 -2.329971 19 H s 74 2.221957 3 C py
Vector 56 Occ=0.000000D+00 E= 8.434233D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.096038 2 C s 75 -10.959740 3 C pz
159 -9.453089 6 C s 133 -8.533322 5 C pz
73 6.936670 3 C px 101 6.141791 4 C s
343 -5.643610 14 H s 131 5.511707 5 C px
130 -4.984950 5 C s 161 -4.408250 6 C py
Vector 57 Occ=0.000000D+00 E= 8.664344D-02
MO Center= -5.9D-02, 9.9D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.906010 2 C s 159 -8.955230 6 C s
101 6.534779 4 C s 75 -5.592353 3 C pz
72 -4.751784 3 C s 74 -3.990983 3 C py
333 -3.936039 13 H s 132 -3.895765 5 C py
133 -3.509866 5 C pz 103 3.021883 4 C py
Vector 58 Occ=0.000000D+00 E= 9.591955D-02
MO Center= -2.7D-01, -9.0D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.813400 2 C s 219 6.570118 8 C py
306 -4.259258 11 C py 275 3.954091 10 C s
75 -3.736610 3 C pz 373 3.584032 17 H s
133 -3.433681 5 C pz 383 -3.240736 18 H s
393 -3.196521 19 H s 130 -2.964346 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010765D-01
MO Center= 3.7D-01, -3.9D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.601242 2 C s 219 5.231730 8 C py
159 -3.312237 6 C s 306 -3.050196 11 C py
275 3.019479 10 C s 131 2.909162 5 C px
343 -2.854675 14 H s 160 -2.828570 6 C px
133 -2.572423 5 C pz 75 -2.337819 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054780D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.105960 2 C s 75 -9.488692 3 C pz
159 -9.145312 6 C s 133 -7.439377 5 C pz
275 -7.420245 10 C s 393 -6.525978 19 H s
130 -6.204554 5 C s 73 5.733758 3 C px
162 5.168471 6 C pz 101 5.088765 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122874D-01
MO Center= 5.9D-01, 1.1D+00, -7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.011457 2 C s 72 -13.607088 3 C s
159 -12.559752 6 C s 132 -6.247178 5 C py
343 5.788653 14 H s 101 5.489719 4 C s
46 -4.673701 2 C pz 75 -4.601138 3 C pz
74 -4.278927 3 C py 161 -4.042228 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142532D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.848972 3 C s 275 8.854314 10 C s
307 6.261163 11 C pz 393 -6.213131 19 H s
130 -5.381227 5 C s 306 -4.777179 11 C py
305 -4.403624 11 C px 323 -3.776483 12 H s
75 -3.380594 3 C pz 74 3.005581 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188654D-01
MO Center= 4.0D-01, 5.9D-01, -7.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.137776 3 C s 130 -10.361325 5 C s
159 7.514985 6 C s 275 6.800811 10 C s
43 -6.300136 2 C s 101 -5.792275 4 C s
74 5.613875 3 C py 104 -3.868942 4 C pz
103 3.511386 4 C py 343 -3.364953 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260196D-01
MO Center= 3.3D-03, -1.7D+00, -5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.148382 3 C s 43 -14.585626 2 C s
130 -14.596601 5 C s 275 -12.302918 10 C s
159 12.005425 6 C s 219 -8.586173 8 C py
101 -7.295640 4 C s 162 5.862852 6 C pz
74 5.606019 3 C py 307 4.942501 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280391D-01
MO Center= -2.9D-01, -8.7D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.917979 2 C s 159 -9.478149 6 C s
72 -6.643219 3 C s 275 -5.473217 10 C s
101 5.198611 4 C s 75 -4.747729 3 C pz
219 4.375819 8 C py 73 4.224365 3 C px
306 -4.201906 11 C py 161 -3.813587 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314925D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.747619 3 C s 130 -6.461659 5 C s
43 4.602011 2 C s 323 -3.955220 12 H s
104 -3.790727 4 C pz 363 3.412656 16 H s
219 3.295941 8 C py 74 3.252764 3 C py
277 2.842071 10 C py 131 2.682503 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395824D-01
MO Center= -5.2D-02, -8.9D-01, 5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.303759 16 H s 277 3.999518 10 C py
373 -3.445165 17 H s 275 2.906950 10 C s
305 -2.431460 11 C px 306 2.339912 11 C py
43 -2.267098 2 C s 162 2.098320 6 C pz
74 -2.075417 3 C py 383 -2.007220 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405814D-01
MO Center= -5.4D-01, -4.9D-01, 5.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.631264 3 C s 43 -13.186727 2 C s
159 11.737414 6 C s 101 -7.368020 4 C s
74 6.663328 3 C py 130 -6.304070 5 C s
75 5.577945 3 C pz 46 5.274966 2 C pz
161 4.279373 6 C py 220 4.260697 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.455124D-01
MO Center= -5.1D-01, 3.2D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.141651 2 C s 159 -10.502914 6 C s
132 -8.354469 5 C py 73 7.822397 3 C px
104 -7.610456 4 C pz 75 -7.342134 3 C pz
130 -7.246566 5 C s 46 -6.848071 2 C pz
323 6.139756 12 H s 101 6.093252 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492265D-01
MO Center= -2.9D-01, 2.4D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.771668 3 C s 130 -6.607635 5 C s
104 -5.487967 4 C pz 275 -4.944122 10 C s
323 4.941409 12 H s 103 -4.814274 4 C py
101 -4.675110 4 C s 159 4.570717 6 C s
102 4.126764 4 C px 393 -3.845480 19 H s
Vector 71 Occ=0.000000D+00 E= 1.505092D-01
MO Center= 4.9D-01, 1.3D+00, -6.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.242520 2 C s 159 -9.457683 6 C s
103 8.864191 4 C py 333 -8.626613 13 H s
132 -8.563129 5 C py 75 -7.858180 3 C pz
101 7.508479 4 C s 130 -6.671891 5 C s
102 5.915688 4 C px 343 5.692675 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601854D-01
MO Center= 4.4D-02, 5.4D-01, -1.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.414002 14 H s 132 -7.163698 5 C py
72 -5.846492 3 C s 162 -5.829671 6 C pz
133 5.720820 5 C pz 220 4.576845 8 C pz
103 4.461049 4 C py 333 -3.772696 13 H s
43 3.242848 2 C s 353 -3.047066 15 H s
Vector 73 Occ=0.000000D+00 E= 1.639526D-01
MO Center= 4.9D-01, -1.1D-01, 7.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -17.492150 3 C s 43 16.980762 2 C s
159 -14.197245 6 C s 101 10.678918 4 C s
75 -10.406553 3 C pz 130 8.184358 5 C s
74 -5.527275 3 C py 133 -4.738863 5 C pz
219 -4.260491 8 C py 44 3.946522 2 C px
Vector 74 Occ=0.000000D+00 E= 1.642029D-01
MO Center= -4.8D-01, -1.1D+00, 5.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.559583 3 C s 130 -23.931201 5 C s
104 -11.000091 4 C pz 101 -9.844395 4 C s
393 -9.402040 19 H s 74 9.183322 3 C py
43 -7.775061 2 C s 159 7.510090 6 C s
102 7.211199 4 C px 323 5.856850 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708357D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.076702 3 C s 103 5.194514 4 C py
130 -5.116260 5 C s 43 -4.507983 2 C s
333 -4.353240 13 H s 306 3.824199 11 C py
343 3.499362 14 H s 307 3.399961 11 C pz
132 -3.180969 5 C py 45 2.931476 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809940D-01
MO Center= -4.4D-01, 5.4D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.461943 2 C s 130 -9.982024 5 C s
72 7.164522 3 C s 75 -6.928332 3 C pz
133 -6.291096 5 C pz 102 6.153426 4 C px
333 5.715802 13 H s 104 -5.361837 4 C pz
159 -5.322837 6 C s 103 -4.798899 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824251D-01
MO Center= 5.2D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.360960 5 C s 43 -18.075997 2 C s
104 14.768212 4 C pz 72 -13.699178 3 C s
75 11.905127 3 C pz 159 9.728784 6 C s
132 8.388784 5 C py 73 -7.715051 3 C px
102 -7.447694 4 C px 131 -6.433315 5 C px
Vector 78 Occ=0.000000D+00 E= 1.927791D-01
MO Center= 1.7D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.857608 2 C s 72 -17.166533 3 C s
159 -15.138300 6 C s 101 9.062197 4 C s
46 -6.055214 2 C pz 73 5.448978 3 C px
131 5.056779 5 C px 74 -4.566943 3 C py
104 -4.574627 4 C pz 130 4.309617 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977855D-01
MO Center= -8.3D-02, -1.6D-02, 9.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.502718 2 C s 75 -10.610644 3 C pz
159 -10.554877 6 C s 73 10.137566 3 C px
130 -10.158122 5 C s 161 -7.961780 6 C py
131 7.439994 5 C px 306 -6.570561 11 C py
133 -6.437598 5 C pz 104 -5.640855 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024030D-01
MO Center= 2.5D-01, 9.5D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.468032 3 C s 130 -37.494383 5 C s
104 -16.939970 4 C pz 101 -13.945798 4 C s
74 11.124208 3 C py 102 9.855679 4 C px
159 9.861447 6 C s 43 -8.059806 2 C s
161 6.681451 6 C py 75 -5.633109 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072521D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.533709 3 C s 130 -31.579112 5 C s
133 -14.382370 5 C pz 219 13.588433 8 C py
74 12.673147 3 C py 75 -12.644601 3 C pz
162 10.522122 6 C pz 104 -10.392266 4 C pz
101 -9.959623 4 C s 275 9.356323 10 C s
Vector 82 Occ=0.000000D+00 E= 2.241050D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.230185 2 C s 159 -16.334309 6 C s
72 -11.666256 3 C s 132 -10.044363 5 C py
219 -8.622669 8 C py 104 -8.483085 4 C pz
46 -7.577006 2 C pz 162 6.163069 6 C pz
101 6.017823 4 C s 102 5.788651 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350382D-01
MO Center= 4.2D-01, -4.2D-01, 4.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.573402 3 C s 219 -12.494289 8 C py
275 -11.497167 10 C s 130 -9.212429 5 C s
73 6.897629 3 C px 220 -5.734417 8 C pz
104 -5.099771 4 C pz 75 -4.808052 3 C pz
213 4.439378 8 C s 217 4.300824 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411083D-01
MO Center= 4.0D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.092085 5 C s 72 47.429312 3 C s
104 -26.278130 4 C pz 75 -24.092052 3 C pz
43 18.959849 2 C s 102 18.454026 4 C px
133 -15.734952 5 C pz 132 -14.115146 5 C py
73 12.688960 3 C px 103 11.438462 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461010D-01
MO Center= 6.1D-02, -9.7D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.448619 3 C s 130 -14.666109 5 C s
101 -14.423680 4 C s 159 13.189584 6 C s
43 -12.168827 2 C s 275 11.279884 10 C s
74 9.862475 3 C py 219 8.517285 8 C py
75 7.397318 3 C pz 104 -7.389572 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519422D-01
MO Center= 4.7D-01, -6.0D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.267053 5 C s 72 -22.047646 3 C s
104 12.312417 4 C pz 75 11.755229 3 C pz
132 10.955895 5 C py 73 -10.830835 3 C px
219 10.245804 8 C py 43 -9.881829 2 C s
306 -6.949343 11 C py 133 6.876304 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.576472D-01
MO Center= 2.3D-01, 2.5D-01, 5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.546568 3 C s 130 -18.527674 5 C s
104 -11.732521 4 C pz 219 10.722888 8 C py
306 -8.503779 11 C py 101 -7.527413 4 C s
74 7.387904 3 C py 393 -5.866597 19 H s
102 4.790250 4 C px 73 4.691640 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617522D-01
MO Center= 1.6D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.514809 2 C s 72 -44.317307 3 C s
159 -40.574691 6 C s 101 25.673443 4 C s
75 -20.271017 3 C pz 74 -16.242742 3 C py
161 -14.931899 6 C py 73 12.396787 3 C px
130 10.963644 5 C s 162 -10.743040 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670891D-01
MO Center= -3.5D-01, 1.4D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.337632 2 C s 159 -39.148127 6 C s
72 -26.057338 3 C s 75 -25.343723 3 C pz
101 22.524882 4 C s 132 -18.405215 5 C py
73 14.910587 3 C px 275 10.573954 10 C s
104 -9.797014 4 C pz 74 -9.443574 3 C py
Vector 90 Occ=0.000000D+00 E= 2.725156D-01
MO Center= -2.9D-01, 5.5D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.877342 3 C s 130 -15.369127 5 C s
43 -9.562828 2 C s 275 7.473814 10 C s
133 -7.399631 5 C pz 101 -7.229253 4 C s
307 7.161662 11 C pz 162 6.983683 6 C pz
159 6.783256 6 C s 74 5.448647 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771064D-01
MO Center= 7.6D-01, 7.2D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.674443 2 C s 159 -29.645109 6 C s
75 -23.057049 3 C pz 133 -16.362424 5 C pz
73 14.104174 3 C px 101 13.582314 4 C s
130 -13.529707 5 C s 104 -11.738355 4 C pz
131 10.195440 5 C px 161 -8.811138 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872991D-01
MO Center= -2.4D-02, -2.8D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.726051 3 C s 130 -24.908038 5 C s
275 -17.665646 10 C s 104 -13.978021 4 C pz
219 -10.101710 8 C py 102 8.815722 4 C px
132 -8.034508 5 C py 75 -7.129768 3 C pz
133 -6.422905 5 C pz 307 6.243580 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901761D-01
MO Center= -1.6D-01, 3.4D-01, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.848414 2 C s 130 -19.519629 5 C s
75 -15.060896 3 C pz 72 13.855260 3 C s
275 -13.446182 10 C s 132 -12.304909 5 C py
104 -11.951645 4 C pz 159 -10.398642 6 C s
73 9.261106 3 C px 102 7.551673 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935142D-01
MO Center= -1.2D-03, 7.5D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.324689 3 C pz 307 10.320217 11 C pz
219 -10.203626 8 C py 72 10.144139 3 C s
220 -10.180193 8 C pz 130 -8.567021 5 C s
133 -7.540793 5 C pz 73 5.965955 3 C px
162 5.926051 6 C pz 104 -5.607899 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045078D-01
MO Center= -4.1D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.372905 5 C s 43 -28.490924 2 C s
72 -26.554448 3 C s 104 25.678624 4 C pz
75 22.766037 3 C pz 132 21.422490 5 C py
159 16.757785 6 C s 102 -16.358896 4 C px
73 -13.634814 3 C px 46 9.603202 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135839D-01
MO Center= -3.0D-01, -1.3D+00, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.437863 3 C s 130 -12.280835 5 C s
43 -11.829795 2 C s 159 9.982985 6 C s
101 -8.445920 4 C s 74 7.299309 3 C py
275 5.610776 10 C s 161 4.946394 6 C py
160 -3.789243 6 C px 213 -3.676823 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231676D-01
MO Center= -5.4D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.808961 3 C s 130 -32.217832 5 C s
43 -21.939828 2 C s 159 20.230842 6 C s
101 -17.501595 4 C s 104 -14.609177 4 C pz
74 13.310572 3 C py 161 9.912358 6 C py
102 9.311252 4 C px 219 -6.579034 8 C py
Vector 98 Occ=0.000000D+00 E= 3.289991D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.909159 3 C s 130 -32.375502 5 C s
43 17.314355 2 C s 104 -15.793662 4 C pz
133 -13.416488 5 C pz 75 -13.343763 3 C pz
74 12.689021 3 C py 102 9.923790 4 C px
73 8.233427 3 C px 188 8.012617 7 O s
Vector 99 Occ=0.000000D+00 E= 3.389025D-01
MO Center= 4.0D-01, -2.4D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.754171 5 C s 72 -7.897018 3 C s
246 -6.023806 9 O s 132 5.688843 5 C py
161 -5.710281 6 C py 104 5.444647 4 C pz
343 -5.362216 14 H s 101 5.249119 4 C s
126 5.106207 5 C s 219 5.100314 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486110D-01
MO Center= 4.4D-01, -3.8D-01, -8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.266634 2 C s 159 -16.967151 6 C s
72 -16.545846 3 C s 74 -13.515837 3 C py
219 -11.718648 8 C py 132 -10.592829 5 C py
101 10.474787 4 C s 306 9.704401 11 C py
75 -6.292429 3 C pz 103 5.722875 4 C py
Vector 101 Occ=0.000000D+00 E= 3.576558D-01
MO Center= 5.9D-01, -2.2D-01, -2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.743597 2 C s 72 -20.437481 3 C s
159 -17.760570 6 C s 103 -11.652021 4 C py
75 -11.452815 3 C pz 101 10.617499 4 C s
161 -10.141976 6 C py 246 -8.427968 9 O s
130 7.883673 5 C s 393 -7.458105 19 H s
Vector 102 Occ=0.000000D+00 E= 3.596208D-01
MO Center= -4.4D-01, 7.6D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.045584 3 C s 130 -22.946291 5 C s
159 21.717048 6 C s 43 -19.053266 2 C s
74 18.322970 3 C py 101 -16.044189 4 C s
306 -10.352528 11 C py 104 -8.289851 4 C pz
275 7.776199 10 C s 393 -6.462915 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634183D-01
MO Center= 1.2D-01, 9.4D-03, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.017099 2 C s 130 -11.978186 5 C s
104 -9.411998 4 C pz 132 -7.924591 5 C py
159 -7.917068 6 C s 75 -7.565281 3 C pz
102 6.153030 4 C px 72 5.338173 3 C s
103 5.241680 4 C py 188 -4.613159 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662882D-01
MO Center= -3.9D-02, 1.5D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.999737 2 C s 159 -20.496842 6 C s
75 -12.542011 3 C pz 162 -9.926716 6 C pz
104 -9.619116 4 C pz 72 -9.029729 3 C s
130 -8.299240 5 C s 101 8.253742 4 C s
73 7.863902 3 C px 161 -7.837867 6 C py
Vector 105 Occ=0.000000D+00 E= 3.811851D-01
MO Center= 8.9D-02, 1.2D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.969881 5 C s 72 21.816237 3 C s
43 10.306833 2 C s 104 -8.961116 4 C pz
132 -8.142625 5 C py 74 7.942543 3 C py
75 -7.463054 3 C pz 188 7.195662 7 O s
14 -5.965896 1 O s 102 5.985478 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864278D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.021585 3 C s 130 -10.685290 5 C s
104 -5.703333 4 C pz 68 4.893210 3 C s
103 4.163228 4 C py 75 -3.811616 3 C pz
102 3.599799 4 C px 300 -3.418045 11 C s
275 -3.108304 10 C s 97 2.930299 4 C s
Vector 107 Occ=0.000000D+00 E= 3.928002D-01
MO Center= 3.3D-01, -4.1D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.504926 3 C s 159 23.185947 6 C s
43 -22.927706 2 C s 101 -16.122372 4 C s
130 -14.288338 5 C s 74 13.479696 3 C py
219 9.474657 8 C py 275 9.438697 10 C s
75 8.501270 3 C pz 306 -6.973569 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291605D-01
MO Center= -2.3D-01, -5.5D-01, -7.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.920864 5 C s 72 -12.116496 3 C s
75 11.918784 3 C pz 43 -10.677893 2 C s
104 8.212594 4 C pz 159 8.132707 6 C s
73 -7.281884 3 C px 133 6.628966 5 C pz
300 6.265796 11 C s 102 -5.374254 4 C px
Vector 109 Occ=0.000000D+00 E= 4.384182D-01
MO Center= -2.8D-02, -8.1D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.516187 2 C s 159 -7.588038 6 C s
72 -6.512146 3 C s 306 -4.779776 11 C py
39 -4.598255 2 C s 75 -4.495973 3 C pz
300 4.516426 11 C s 219 3.831351 8 C py
188 3.621556 7 O s 101 3.322994 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479789D-01
MO Center= 3.1D-01, -1.9D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.093404 2 C s 159 -28.172042 6 C s
75 -20.924010 3 C pz 101 15.184781 4 C s
72 -13.602241 3 C s 73 12.385259 3 C px
74 -10.203635 3 C py 188 8.902497 7 O s
132 -8.691756 5 C py 133 -8.352115 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606565D-01
MO Center= 4.2D-02, 1.2D+00, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.127613 5 C s 72 -12.054318 3 C s
75 7.538778 3 C pz 104 5.822871 4 C pz
132 4.689597 5 C py 213 4.591684 8 C s
73 -4.533483 3 C px 14 -4.457266 1 O s
43 -4.379935 2 C s 219 -4.287466 8 C py
Vector 112 Occ=0.000000D+00 E= 4.663746D-01
MO Center= 7.8D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.299603 2 C s 300 6.825883 11 C s
159 -5.988134 6 C s 155 -5.327918 6 C s
188 5.353118 7 O s 97 -4.529152 4 C s
162 4.519035 6 C pz 213 -4.088607 8 C s
130 -3.444943 5 C s 75 -3.194200 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803018D-01
MO Center= -5.0D-01, 9.5D-01, 7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.661080 3 C s 43 -15.876733 2 C s
159 13.082599 6 C s 130 -10.370538 5 C s
39 -7.455849 2 C s 101 -7.172644 4 C s
14 5.380658 1 O s 126 5.219512 5 C s
74 4.960803 3 C py 188 -4.963469 7 O s
Vector 114 Occ=0.000000D+00 E= 4.842866D-01
MO Center= 1.3D-01, 6.2D-01, -2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.197011 2 C s 219 -4.427734 8 C py
300 4.253856 11 C s 126 4.159869 5 C s
97 -3.985041 4 C s 75 -3.874650 3 C pz
159 -3.333963 6 C s 271 -3.326370 10 C s
275 -3.124867 10 C s 101 2.964891 4 C s
Vector 115 Occ=0.000000D+00 E= 5.044693D-01
MO Center= -2.3D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.620851 4 C s 75 12.451999 3 C pz
130 12.043688 5 C s 43 -9.743916 2 C s
126 -8.264745 5 C s 159 8.180591 6 C s
73 -7.880504 3 C px 132 7.307707 5 C py
300 6.949885 11 C s 72 -5.996780 3 C s
center of mass
--------------
x = 0.06216958 y = 0.06914061 z = 0.08822106
moments of inertia (a.u.)
------------------
2950.765957538126 382.762402822357 677.062068768239
382.762402822357 1630.460745867032 -893.142822929294
677.062068768239 -893.142822929294 2143.010730753944
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.630875 -2.668183 -2.668183 5.967242
1 0 1 0 -0.868234 -0.676133 -0.676133 0.484031
1 0 0 1 -1.521768 -1.910264 -1.910264 2.298759
2 2 0 0 -47.730006 -136.127959 -136.127959 224.525911
2 1 1 0 5.477203 98.543421 98.543421 -191.609640
2 1 0 1 -1.861870 181.252298 181.252298 -364.366466
2 0 2 0 -51.890506 -500.291965 -500.291965 948.693423
2 0 1 1 -6.295871 -239.368711 -239.368711 472.441552
2 0 0 2 -46.137021 -355.495894 -355.495894 664.854767
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.526680 5.173159 4.742470 0.000011 0.000004 0.000006
2 C -2.311485 2.942710 4.272072 0.000016 -0.000017 0.000008
3 C -0.986212 1.898748 2.057982 -0.000146 0.000008 -0.000099
4 C 0.162942 3.480160 0.282439 -0.000027 0.000022 -0.000029
5 C 1.399773 2.419785 -1.753559 0.000092 -0.000010 0.000074
6 C 1.528307 -0.200171 -2.077233 -0.000617 0.000018 -0.000370
7 O 2.842828 -1.229835 -4.050136 0.000017 0.000013 -0.000019
8 C 0.335659 -1.809439 -0.331648 0.001824 -0.000029 0.000406
9 O 0.326585 -4.385101 -0.384277 -0.003164 0.000049 -0.000399
10 C 0.480407 -5.749028 -2.716776 0.001515 -0.000034 0.000122
11 C -0.888170 -0.710126 1.720336 0.000449 -0.000024 0.000284
12 H -3.142243 1.506047 5.549185 -0.000017 0.000007 -0.000004
13 H 0.076521 5.503631 0.534913 -0.000014 -0.000001 -0.000001
14 H 2.325994 3.617418 -3.133848 0.000027 -0.000009 0.000009
15 H 3.533337 0.106549 -5.071539 -0.000071 0.000008 -0.000040
16 H 0.033864 -7.691684 -2.224648 0.000226 -0.000038 0.000057
17 H 2.358037 -5.647987 -3.538448 -0.000061 0.000181 -0.000113
18 H -0.906513 -5.048778 -4.071302 -0.000132 -0.000147 0.000062
19 H -1.780956 -1.962789 3.068315 0.000072 -0.000000 0.000047
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 14.28 |
----------------------------------------
| WALL | 0.01 | 15.38 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 32 -535.49138590 -1.8D-06 0.00081 0.00013 0.00378 0.01418 2071.0
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 1.21163 0.00000
2 Stretch 2 3 1.47301 0.00000
3 Stretch 2 12 1.10814 0.00000
4 Stretch 3 4 1.39747 -0.00000
5 Stretch 3 11 1.39304 -0.00000
6 Stretch 4 5 1.37987 -0.00000
7 Stretch 4 13 1.08005 -0.00000
8 Stretch 5 6 1.39862 0.00000
9 Stretch 5 14 1.08416 0.00000
10 Stretch 6 7 1.36775 0.00001
11 Stretch 6 8 1.40598 0.00001
12 Stretch 7 15 0.96217 0.00000
13 Stretch 8 9 1.36327 -0.00000
14 Stretch 8 11 1.39173 0.00001
15 Stretch 9 10 1.43216 -0.00000
16 Stretch 10 16 1.08649 0.00000
17 Stretch 10 17 1.08589 -0.00000
18 Stretch 10 18 1.09075 -0.00000
19 Stretch 11 19 1.08233 -0.00000
20 Bend 1 2 3 124.99494 -0.00000
21 Bend 1 2 12 120.38050 -0.00000
22 Bend 2 3 4 121.15633 0.00000
23 Bend 2 3 11 119.43485 -0.00000
24 Bend 3 2 12 114.62455 0.00001
25 Bend 3 4 5 119.19947 -0.00001
26 Bend 3 4 13 119.47842 -0.00000
27 Bend 3 11 8 122.11699 0.00001
28 Bend 3 11 19 120.40974 -0.00000
29 Bend 4 3 11 119.40789 0.00000
30 Bend 4 5 6 121.45271 0.00001
31 Bend 4 5 14 120.18296 0.00000
32 Bend 5 4 13 121.32101 0.00001
33 Bend 5 6 7 120.87134 -0.00002
34 Bend 5 6 8 119.87566 -0.00000
35 Bend 6 5 14 118.35776 -0.00001
36 Bend 6 7 15 109.21636 -0.00001
37 Bend 6 8 9 126.42137 0.00006
38 Bend 6 8 11 117.92477 -0.00001
39 Bend 7 6 8 119.24172 0.00002
40 Bend 8 9 10 121.41712 0.00007
41 Bend 8 11 19 117.47315 -0.00000
42 Bend 9 8 11 115.60729 -0.00005
43 Bend 9 10 16 104.94549 -0.00002
44 Bend 9 10 17 111.85703 -0.00000
45 Bend 9 10 18 110.91048 0.00002
46 Bend 16 10 17 109.97264 -0.00000
47 Bend 16 10 18 109.42736 0.00001
48 Bend 17 10 18 109.62205 -0.00001
49 Torsion 1 2 3 4 0.13962 0.00000
50 Torsion 1 2 3 11 -179.50781 -0.00001
51 Torsion 2 3 4 5 179.53410 -0.00001
52 Torsion 2 3 4 13 -0.09097 -0.00001
53 Torsion 2 3 11 8 -179.97410 -0.00000
54 Torsion 2 3 11 19 0.15802 -0.00000
55 Torsion 3 4 5 6 -0.01964 0.00002
56 Torsion 3 4 5 14 -179.07244 -0.00001
57 Torsion 3 11 8 6 0.89730 0.00000
58 Torsion 3 11 8 9 178.57585 0.00007
59 Torsion 4 3 2 12 -179.83370 0.00000
60 Torsion 4 3 11 8 0.37224 -0.00002
61 Torsion 4 3 11 19 -179.49564 -0.00002
62 Torsion 4 5 6 7 -177.45418 -0.00006
63 Torsion 4 5 6 8 1.31510 -0.00004
64 Torsion 5 4 3 11 -0.81837 0.00001
65 Torsion 5 6 7 15 -1.55492 -0.00003
66 Torsion 5 6 8 9 -179.11564 -0.00005
67 Torsion 5 6 8 11 -1.71741 0.00003
68 Torsion 6 5 4 13 179.59829 0.00002
69 Torsion 6 8 9 10 -29.78565 0.00081
70 Torsion 6 8 11 19 -179.23112 -0.00000
71 Torsion 7 6 5 14 1.61538 -0.00003
72 Torsion 7 6 8 9 -0.32627 -0.00003
73 Torsion 7 6 8 11 177.07196 0.00005
74 Torsion 8 6 5 14 -179.61534 -0.00001
75 Torsion 8 6 7 15 179.66810 -0.00005
76 Torsion 8 9 10 16 -168.30397 -0.00024
77 Torsion 8 9 10 17 72.48781 -0.00022
78 Torsion 8 9 10 18 -50.23621 -0.00023
79 Torsion 9 8 11 19 -1.55257 0.00007
80 Torsion 10 9 8 11 152.76354 0.00073
81 Torsion 11 3 2 12 0.51887 -0.00002
82 Torsion 11 3 4 13 179.55656 0.00001
83 Torsion 13 4 5 14 0.54549 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.1D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28852E-07
Largest S eigenvalue : 8.43519E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.56D-06 6.02D-06 8.44D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1796.4
Time prior to 1st pass: 1796.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913770492 -1.12D+03 4.75D-05 5.92D-05 1801.4
d= 0,ls=0.0,diis 2 -535.4913874897 -1.04D-05 3.01D-06 4.47D-07 1806.3
d= 0,ls=0.0,diis 3 -535.4913875912 -1.01D-07 8.47D-07 9.58D-08 1811.3
Total DFT energy = -535.491387591170
One electron energy = -1881.099342632743
Coulomb energy = 836.463614155919
Exchange-Corr. energy = -72.238234067765
Nuclear repulsion energy = 581.382574953419
Numeric. integr. density = 79.999989879940
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019333D+01
MO Center= -2.8D-01, 1.3D+00, 7.1D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.434710 3 C s 88 -0.359022 4 C s
60 0.348124 3 C s 89 -0.287562 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097660D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467001 7 O s 184 0.319932 7 O s
238 0.182520 9 O s 176 -0.158482 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070985D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469757 9 O s 242 0.325512 9 O s
180 -0.200852 7 O s 184 -0.163263 7 O s
213 0.158622 8 C s 234 -0.158634 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046792D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483207 1 O s 10 0.315301 1 O s
35 0.215137 2 C s 2 -0.164862 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780791D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221763 3 C s 296 0.216787 11 C s
93 0.209598 4 C s 122 0.198411 5 C s
151 0.173777 6 C s 209 0.172706 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804620D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260115 8 C s 93 0.236867 4 C s
122 0.202633 5 C s 267 0.192655 10 C s
296 -0.177532 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783947D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270809 3 C s 151 -0.249842 6 C s
122 -0.210322 5 C s 296 0.175774 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111733D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332543 10 C s 93 -0.170220 4 C s
151 0.156783 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672000D-01
MO Center= 6.9D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218313 11 C s 35 0.201482 2 C s
151 0.174347 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445792D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229594 4 C s 35 -0.188928 2 C s
122 -0.188099 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805191D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223880 2 C s 209 0.171620 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745883D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194671 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342966D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121659 9 O py 38 0.120335 2 C pz
321 0.111045 12 H s 96 -0.109543 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088046D-01
MO Center= -1.5D-02, -5.1D-01, 6.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163195 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911766D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191844 3 C s 130 -0.154679 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815532D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181294 9 O px 268 0.180649 10 C px
243 0.156743 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594626D-01
MO Center= -3.6D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139199 6 C s 299 0.137830 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501579D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127705 7 O py 298 0.119577 11 C py
8 0.118920 1 O py 10 0.115289 1 O s
391 -0.115533 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449523D-01
MO Center= 4.3D-02, -7.3D-01, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.141075 10 C py
Vector 30 Occ=2.000000D+00 E=-4.342389D-01
MO Center= 4.8D-01, -3.7D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193138 7 O px 185 0.168871 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216395D-01
MO Center= -8.2D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191281 1 O py 72 -0.180122 3 C s
182 -0.164307 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065784D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219191 1 O px 36 0.188462 2 C px
11 0.182041 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957843D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194142 7 O py 186 0.159919 7 O py
96 -0.150984 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857303D-01
MO Center= 6.4D-03, 2.3D-01, 1.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183480 4 C py 66 -0.154532 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703621D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146641 7 O px 185 0.136246 7 O px
239 -0.132267 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437234D-01
MO Center= 1.2D-01, -6.3D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189096 9 O pz 245 0.175336 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.266070D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252751 9 O px 243 0.238819 9 O px
235 0.174075 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661149D-01
MO Center= 7.4D-02, 4.8D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189005 5 C px 297 -0.178827 11 C px
127 0.167372 5 C px 301 -0.156394 11 C px
Vector 39 Occ=2.000000D+00 E=-2.619988D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325255 1 O pz 13 0.302972 1 O pz
5 0.225208 1 O pz 43 0.204712 2 C s
7 -0.179940 1 O px 11 -0.167725 1 O px
322 -0.164669 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358517D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207438 9 O px 243 0.203693 9 O px
210 -0.162062 8 C px 214 -0.157514 8 C px
Vector 41 Occ=0.000000D+00 E=-6.738865D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274383 2 C px 156 0.208476 6 C px
11 -0.201655 1 O px 36 0.202423 2 C px
102 -0.188691 4 C px 7 -0.186255 1 O px
73 0.184250 3 C px 42 0.166936 2 C pz
152 0.156470 6 C px 158 0.153465 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.006270D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.527310 8 C py 305 -0.476737 11 C px
275 0.464949 10 C s 131 -0.432698 5 C px
220 0.427917 8 C pz 218 0.340776 8 C px
102 0.338278 4 C px 307 -0.316076 11 C pz
133 -0.297536 5 C pz 127 -0.280542 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472601D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.717803 14 H s 275 -1.560110 10 C s
43 -1.100791 2 C s 353 1.088884 15 H s
133 1.074276 5 C pz 75 0.911479 3 C pz
131 -0.778504 5 C px 219 -0.699701 8 C py
383 0.576366 18 H s 132 -0.567887 5 C py
Vector 44 Occ=0.000000D+00 E=-3.141315D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.225104 10 C s 43 1.852319 2 C s
393 -1.614292 19 H s 383 -1.486582 18 H s
363 -1.387737 16 H s 130 -1.376030 5 C s
343 1.130175 14 H s 75 -1.076366 3 C pz
306 -1.053697 11 C py 307 1.046670 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.507637D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.499069 3 C s 343 -2.390917 14 H s
43 2.348687 2 C s 133 -2.057225 5 C pz
393 -2.001177 19 H s 323 -1.958741 12 H s
75 -1.687508 3 C pz 130 -1.411203 5 C s
306 -1.382694 11 C py 131 1.351261 5 C px
Vector 46 Occ=0.000000D+00 E= 1.495304D-02
MO Center= -1.6D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.265187 5 C s 275 2.239512 10 C s
333 -2.213357 13 H s 393 2.085267 19 H s
43 -1.896068 2 C s 343 -1.674997 14 H s
72 -1.634814 3 C s 306 1.556647 11 C py
103 1.476387 4 C py 383 -1.240421 18 H s
Vector 47 Occ=0.000000D+00 E= 2.312226D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.469593 3 C s 130 -2.378584 5 C s
383 -2.387169 18 H s 363 2.153573 16 H s
275 -1.712543 10 C s 373 1.555970 17 H s
219 -1.210101 8 C py 75 -1.138719 3 C pz
102 0.943710 4 C px 104 -0.888072 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730313D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.534578 3 C s 130 -5.295043 5 C s
323 2.871381 12 H s 43 -2.467864 2 C s
104 -2.453997 4 C pz 101 -2.190027 4 C s
162 1.832478 6 C pz 393 -1.788073 19 H s
74 1.419388 3 C py 159 1.403151 6 C s
Vector 49 Occ=0.000000D+00 E= 2.920169D-02
MO Center= 1.7D-01, -9.2D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.098266 5 C s 363 2.990740 16 H s
43 2.963307 2 C s 333 -2.715339 13 H s
103 2.695323 4 C py 275 2.616532 10 C s
159 -2.311987 6 C s 277 1.933476 10 C py
393 1.828589 19 H s 373 -1.797690 17 H s
Vector 50 Occ=0.000000D+00 E= 3.754313D-02
MO Center= -5.0D-02, -6.7D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.150313 2 C s 383 2.362436 18 H s
159 -2.350268 6 C s 75 -2.017345 3 C pz
373 -2.004468 17 H s 333 -1.729556 13 H s
72 -1.500688 3 C s 101 1.446651 4 C s
132 -1.228416 5 C py 103 1.209264 4 C py
Vector 51 Occ=0.000000D+00 E= 4.837317D-02
MO Center= -8.6D-02, -2.0D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.122677 3 C s 343 -3.621375 14 H s
393 -3.431892 19 H s 130 -3.248226 5 C s
363 3.190816 16 H s 333 2.751789 13 H s
373 -2.755619 17 H s 133 -2.446967 5 C pz
307 2.101241 11 C pz 103 -2.049705 4 C py
Vector 52 Occ=0.000000D+00 E= 5.669439D-02
MO Center= 1.0D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.096762 14 H s 333 -4.245532 13 H s
132 -3.731721 5 C py 219 -3.013386 8 C py
101 2.746919 4 C s 393 -2.748179 19 H s
103 2.729718 4 C py 323 2.675148 12 H s
74 -2.215234 3 C py 353 -2.177408 15 H s
Vector 53 Occ=0.000000D+00 E= 6.014721D-02
MO Center= -1.6D-02, 3.6D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.862266 3 C s 130 -4.557881 5 C s
343 3.162476 14 H s 393 -2.965326 19 H s
104 -2.387483 4 C pz 333 -2.379310 13 H s
323 2.221907 12 H s 73 2.187310 3 C px
373 2.025805 17 H s 103 2.002543 4 C py
Vector 54 Occ=0.000000D+00 E= 6.680534D-02
MO Center= 5.3D-01, -8.0D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.378743 3 C s 43 -8.148442 2 C s
130 -6.228470 5 C s 101 -5.815875 4 C s
159 5.730890 6 C s 74 3.627871 3 C py
161 2.394060 6 C py 275 2.221788 10 C s
73 -1.943687 3 C px 46 1.839888 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.115425D-02
MO Center= -8.2D-01, 5.3D-02, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.544387 3 C s 130 -8.445868 5 C s
101 -3.503291 4 C s 43 -3.217937 2 C s
104 -2.849437 4 C pz 75 -2.736079 3 C pz
159 2.381390 6 C s 307 2.351965 11 C pz
393 -2.316247 19 H s 102 2.218392 4 C px
Vector 56 Occ=0.000000D+00 E= 8.432523D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.263420 2 C s 75 -11.029364 3 C pz
159 -9.565380 6 C s 133 -8.559841 5 C pz
73 6.973998 3 C px 101 6.212502 4 C s
343 -5.647109 14 H s 131 5.530703 5 C px
130 -4.994073 5 C s 161 -4.418458 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663561D-02
MO Center= -6.9D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.822619 2 C s 159 -8.902834 6 C s
101 6.489051 4 C s 75 -5.541456 3 C pz
72 -4.743643 3 C s 74 -3.976118 3 C py
333 -3.939434 13 H s 132 -3.872098 5 C py
133 -3.462145 5 C pz 103 3.018901 4 C py
Vector 58 Occ=0.000000D+00 E= 9.586889D-02
MO Center= -2.7D-01, -9.0D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.751879 2 C s 219 6.531661 8 C py
306 -4.250050 11 C py 275 3.919370 10 C s
75 -3.723281 3 C pz 373 3.576952 17 H s
133 -3.427146 5 C pz 383 -3.244297 18 H s
393 -3.204476 19 H s 130 -2.961777 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010879D-01
MO Center= 3.7D-01, -3.8D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.664698 2 C s 219 5.276136 8 C py
159 -3.344699 6 C s 306 -3.091669 11 C py
275 3.038783 10 C s 131 2.902562 5 C px
343 -2.851486 14 H s 160 -2.818031 6 C px
133 -2.565564 5 C pz 75 -2.346199 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055593D-01
MO Center= -1.3D-01, -6.3D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.151884 2 C s 75 -9.551732 3 C pz
159 -9.173007 6 C s 275 -7.507173 10 C s
133 -7.469283 5 C pz 393 -6.539681 19 H s
130 -6.321384 5 C s 73 5.778406 3 C px
162 5.184414 6 C pz 101 5.095880 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122846D-01
MO Center= 5.9D-01, 1.1D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.020769 2 C s 72 -13.530405 3 C s
159 -12.531085 6 C s 132 -6.235863 5 C py
343 5.782284 14 H s 101 5.479592 4 C s
46 -4.647397 2 C pz 75 -4.643348 3 C pz
74 -4.254019 3 C py 161 -4.043422 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142450D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.924198 3 C s 275 8.894152 10 C s
307 6.240787 11 C pz 393 -6.179778 19 H s
130 -5.324425 5 C s 306 -4.762037 11 C py
305 -4.390610 11 C px 323 -3.796522 12 H s
75 -3.304684 3 C pz 74 3.039220 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188453D-01
MO Center= 4.0D-01, 6.0D-01, -9.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.026394 3 C s 130 -10.233172 5 C s
159 7.530110 6 C s 275 6.940662 10 C s
43 -6.361447 2 C s 101 -5.807229 4 C s
74 5.592398 3 C py 104 -3.811259 4 C pz
103 3.513155 4 C py 343 -3.358047 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260033D-01
MO Center= -3.1D-03, -1.7D+00, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.330332 3 C s 43 -14.907600 2 C s
130 -14.541507 5 C s 159 12.206222 6 C s
275 -12.181644 10 C s 219 -8.637524 8 C py
101 -7.401148 4 C s 162 5.879465 6 C pz
74 5.617966 3 C py 307 4.879543 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280508D-01
MO Center= -2.8D-01, -8.8D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.710126 2 C s 159 -9.298628 6 C s
72 -6.312866 3 C s 275 -5.510531 10 C s
101 5.069677 4 C s 75 -4.717374 3 C pz
219 4.325110 8 C py 73 4.195893 3 C px
306 -4.197268 11 C py 161 -3.731244 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314886D-01
MO Center= -2.2D-01, 3.2D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.009243 3 C s 130 -6.591429 5 C s
43 4.508529 2 C s 323 -3.961949 12 H s
104 -3.831086 4 C pz 363 3.399703 16 H s
74 3.296336 3 C py 219 3.206831 8 C py
277 2.789029 10 C py 131 2.706057 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395981D-01
MO Center= -5.4D-02, -9.2D-01, 3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.394117 16 H s 277 4.040612 10 C py
373 -3.441690 17 H s 275 2.845121 10 C s
305 -2.398732 11 C px 306 2.356060 11 C py
74 -2.228044 3 C py 162 2.154773 6 C pz
383 -2.069868 18 H s 43 -2.029036 2 C s
Vector 68 Occ=0.000000D+00 E= 1.405667D-01
MO Center= -5.4D-01, -4.8D-01, 6.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.539687 3 C s 43 -13.103417 2 C s
159 11.621486 6 C s 101 -7.335690 4 C s
74 6.572904 3 C py 130 -6.282217 5 C s
75 5.553434 3 C pz 46 5.221203 2 C pz
220 4.287864 8 C pz 161 4.247425 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455153D-01
MO Center= -5.2D-01, 3.0D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.219209 2 C s 159 -10.533675 6 C s
132 -8.339302 5 C py 73 7.828558 3 C px
104 -7.654137 4 C pz 75 -7.393123 3 C pz
130 -7.325754 5 C s 46 -6.886095 2 C pz
323 6.164676 12 H s 101 6.096759 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492277D-01
MO Center= -3.0D-01, 2.7D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.769698 3 C s 130 -6.434836 5 C s
104 -5.368780 4 C pz 103 -4.984348 4 C py
323 4.947546 12 H s 275 -4.874811 10 C s
101 -4.806231 4 C s 159 4.737860 6 C s
43 -4.048154 2 C s 102 4.022291 4 C px
Vector 71 Occ=0.000000D+00 E= 1.505471D-01
MO Center= 5.0D-01, 1.3D+00, -8.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.116506 2 C s 159 -9.342206 6 C s
103 8.802471 4 C py 132 -8.527713 5 C py
333 -8.562499 13 H s 75 -7.821679 3 C pz
101 7.402647 4 C s 130 -6.780805 5 C s
102 5.966708 4 C px 343 5.712845 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601899D-01
MO Center= 3.6D-02, 5.3D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.423865 14 H s 132 -7.179606 5 C py
162 -5.779440 6 C pz 133 5.716545 5 C pz
72 -5.407768 3 C s 220 4.627421 8 C pz
103 4.461601 4 C py 333 -3.758182 13 H s
393 -3.070872 19 H s 43 3.022762 2 C s
Vector 73 Occ=0.000000D+00 E= 1.638889D-01
MO Center= 4.4D-01, -3.0D-01, 3.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.457967 2 C s 159 -12.798970 6 C s
72 -12.624209 3 C s 75 -10.855119 3 C pz
101 9.002858 4 C s 133 -5.147101 5 C pz
307 4.612059 11 C pz 130 4.464520 5 C s
393 -4.351600 19 H s 219 -4.062824 8 C py
Vector 74 Occ=0.000000D+00 E= 1.642479D-01
MO Center= -4.1D-01, -9.6D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.999470 3 C s 130 -24.912243 5 C s
101 -11.378932 4 C s 104 -11.249347 4 C pz
43 -10.294882 2 C s 74 9.926352 3 C py
159 9.593808 6 C s 393 -8.808860 19 H s
102 6.860588 4 C px 323 5.435629 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708043D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.294525 3 C s 130 -5.283104 5 C s
103 5.194029 4 C py 43 -4.488492 2 C s
333 -4.335508 13 H s 306 3.823714 11 C py
343 3.467141 14 H s 307 3.400668 11 C pz
132 -3.185095 5 C py 45 2.929443 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810185D-01
MO Center= -4.3D-01, 5.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.113107 2 C s 130 -9.646936 5 C s
72 6.974410 3 C s 75 -6.705010 3 C pz
133 -6.232750 5 C pz 102 6.013582 4 C px
333 5.782634 13 H s 159 -5.120920 6 C s
104 -5.087322 4 C pz 103 -4.887934 4 C py
Vector 77 Occ=0.000000D+00 E= 1.822928D-01
MO Center= 5.1D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.522302 5 C s 43 -18.397274 2 C s
104 14.832465 4 C pz 72 -13.773157 3 C s
75 12.107144 3 C pz 159 9.896583 6 C s
132 8.375960 5 C py 73 -7.723531 3 C px
102 -7.583601 4 C px 131 -6.430810 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928282D-01
MO Center= 1.7D-01, 1.7D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.920431 2 C s 72 -17.403864 3 C s
159 -15.197062 6 C s 101 9.126941 4 C s
46 -6.095036 2 C pz 73 5.413639 3 C px
131 5.021468 5 C px 74 -4.659262 3 C py
104 -4.544960 4 C pz 130 4.419275 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977740D-01
MO Center= -8.0D-02, -3.4D-02, 9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.442723 2 C s 75 -10.636183 3 C pz
130 -10.637631 5 C s 159 -10.446116 6 C s
73 10.186714 3 C px 161 -7.833260 6 C py
131 7.487051 5 C px 306 -6.507505 11 C py
133 -6.474322 5 C pz 104 -5.891782 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023191D-01
MO Center= 2.5D-01, 1.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.170713 3 C s 130 -37.003486 5 C s
104 -16.754303 4 C pz 101 -13.927755 4 C s
74 10.933818 3 C py 159 10.002953 6 C s
102 9.750154 4 C px 43 -8.375861 2 C s
161 6.814186 6 C py 132 -5.609719 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072398D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.846824 3 C s 130 -31.770346 5 C s
133 -14.408256 5 C pz 219 13.612838 8 C py
74 12.736550 3 C py 75 -12.670414 3 C pz
162 10.532986 6 C pz 104 -10.466379 4 C pz
101 -10.051295 4 C s 275 9.353789 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242361D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.081563 2 C s 159 -16.255718 6 C s
72 -11.799853 3 C s 132 -9.969246 5 C py
219 -8.567901 8 C py 104 -8.367542 4 C pz
46 -7.539362 2 C pz 162 6.170932 6 C pz
101 5.966996 4 C s 102 5.724226 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350707D-01
MO Center= 4.2D-01, -4.2D-01, 1.5D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.473003 3 C s 219 -12.545923 8 C py
275 -11.572536 10 C s 130 -9.160874 5 C s
73 6.931904 3 C px 220 -5.750761 8 C pz
104 -5.086953 4 C pz 75 -4.845295 3 C pz
213 4.433603 8 C s 217 4.296603 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411629D-01
MO Center= 4.2D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.980215 5 C s 72 47.343354 3 C s
104 -26.226062 4 C pz 75 -24.064974 3 C pz
43 18.979464 2 C s 102 18.400966 4 C px
133 -15.711258 5 C pz 132 -14.085005 5 C py
73 12.678120 3 C px 103 11.437877 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460653D-01
MO Center= 5.8D-02, -9.3D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.493587 3 C s 130 -14.562709 5 C s
101 -14.433873 4 C s 159 13.287734 6 C s
43 -12.305205 2 C s 275 11.197820 10 C s
74 9.888423 3 C py 219 8.534821 8 C py
75 7.440781 3 C pz 104 -7.328516 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.518935D-01
MO Center= 4.7D-01, -7.0D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.689300 5 C s 72 22.498226 3 C s
104 -12.512521 4 C pz 75 -11.778391 3 C pz
132 -11.022788 5 C py 73 10.809760 3 C px
219 -10.117222 8 C py 43 9.856226 2 C s
133 -6.868913 5 C pz 306 6.840318 11 C py
Vector 87 Occ=0.000000D+00 E= 2.577001D-01
MO Center= 2.3D-01, 2.5D-01, 6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.613088 3 C s 130 -18.742298 5 C s
104 -11.903419 4 C pz 219 10.721538 8 C py
306 -8.548199 11 C py 101 -7.492048 4 C s
74 7.376158 3 C py 393 -5.875163 19 H s
102 4.893965 4 C px 73 4.768152 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617698D-01
MO Center= 1.5D-01, 6.9D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.400489 2 C s 72 -44.324821 3 C s
159 -40.453388 6 C s 101 25.607775 4 C s
75 -20.204791 3 C pz 74 -16.213205 3 C py
161 -14.863398 6 C py 73 12.357619 3 C px
130 10.907530 5 C s 162 -10.793958 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670951D-01
MO Center= -3.5D-01, 1.3D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.554915 2 C s 159 -39.248568 6 C s
72 -25.969523 3 C s 75 -25.499948 3 C pz
101 22.501546 4 C s 132 -18.420272 5 C py
73 14.981965 3 C px 275 10.635887 10 C s
104 -9.916625 4 C pz 74 -9.416087 3 C py
Vector 90 Occ=0.000000D+00 E= 2.725001D-01
MO Center= -2.9D-01, 5.6D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.051656 3 C s 130 -15.607850 5 C s
43 -9.304752 2 C s 133 -7.491825 5 C pz
275 7.434435 10 C s 101 -7.211415 4 C s
307 7.128492 11 C pz 162 6.896644 6 C pz
159 6.624095 6 C s 74 5.441384 3 C py
Vector 91 Occ=0.000000D+00 E= 2.770897D-01
MO Center= 7.5D-01, 6.7D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.520101 2 C s 159 -29.561776 6 C s
75 -22.882063 3 C pz 133 -16.217106 5 C pz
73 13.981273 3 C px 101 13.568136 4 C s
130 -13.240968 5 C s 104 -11.533214 4 C pz
131 10.117360 5 C px 72 -8.859257 3 C s
Vector 92 Occ=0.000000D+00 E= 2.873227D-01
MO Center= -1.8D-02, -2.6D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.541756 3 C s 130 -24.626565 5 C s
275 -17.657448 10 C s 104 -13.817275 4 C pz
219 -10.131852 8 C py 102 8.716948 4 C px
132 -7.906242 5 C py 75 -7.031520 3 C pz
133 -6.432007 5 C pz 307 6.173557 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901752D-01
MO Center= -1.7D-01, 3.3D-01, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.878147 2 C s 130 -19.464829 5 C s
75 -15.020028 3 C pz 72 13.761807 3 C s
275 -13.445960 10 C s 132 -12.287557 5 C py
104 -11.882845 4 C pz 159 -10.407878 6 C s
73 9.223393 3 C px 102 7.508904 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935764D-01
MO Center= 8.5D-03, 7.4D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.576238 3 C pz 307 10.372270 11 C pz
72 10.283439 3 C s 219 -10.238767 8 C py
220 -10.279818 8 C pz 130 -8.860279 5 C s
133 -7.648098 5 C pz 73 6.112841 3 C px
162 5.935848 6 C pz 104 -5.773684 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045231D-01
MO Center= -4.5D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.306388 5 C s 43 -28.373510 2 C s
72 -26.554155 3 C s 104 25.614508 4 C pz
75 22.697246 3 C pz 132 21.378991 5 C py
159 16.685006 6 C s 102 -16.314808 4 C px
73 -13.570087 3 C px 46 9.586401 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136084D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.385646 3 C s 130 -12.131480 5 C s
43 -11.935896 2 C s 159 10.032208 6 C s
101 -8.470488 4 C s 74 7.299155 3 C py
275 5.611917 10 C s 161 4.932022 6 C py
160 -3.782528 6 C px 213 -3.698635 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231728D-01
MO Center= -5.1D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.881382 3 C s 130 -32.172224 5 C s
43 -21.989054 2 C s 159 20.246585 6 C s
101 -17.508395 4 C s 104 -14.608793 4 C pz
74 13.287513 3 C py 161 9.924308 6 C py
102 9.316788 4 C px 219 -6.591744 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291025D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.817608 3 C s 130 -32.370393 5 C s
43 17.561025 2 C s 104 -15.807066 4 C pz
75 -13.455566 3 C pz 133 -13.478687 5 C pz
74 12.620996 3 C py 102 9.933768 4 C px
73 8.290967 3 C px 131 7.997930 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388876D-01
MO Center= 4.0D-01, 1.6D-04, 9.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.019147 5 C s 72 8.216547 3 C s
246 6.037861 9 O s 132 -5.729278 5 C py
161 5.727459 6 C py 104 -5.597778 4 C pz
343 5.351684 14 H s 101 -5.322538 4 C s
126 -5.119111 5 C s 219 -5.104651 8 C py
Vector 100 Occ=0.000000D+00 E= 3.487017D-01
MO Center= 4.3D-01, -3.8D-01, -8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.211050 2 C s 159 -16.883421 6 C s
72 -16.504178 3 C s 74 -13.499693 3 C py
219 -11.711187 8 C py 132 -10.547339 5 C py
101 10.477068 4 C s 306 9.726047 11 C py
75 -6.271269 3 C pz 103 5.752081 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575955D-01
MO Center= 6.0D-01, -2.3D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.646666 3 C s 43 21.508982 2 C s
159 -18.507111 6 C s 75 -11.661150 3 C pz
103 -11.387783 4 C py 101 11.149578 4 C s
161 -10.244571 6 C py 130 8.344647 5 C s
246 -8.369754 9 O s 73 7.450665 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596610D-01
MO Center= -4.4D-01, 6.5D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.588636 3 C s 130 -22.583155 5 C s
159 21.411065 6 C s 43 -18.770134 2 C s
74 18.181736 3 C py 101 -15.830919 4 C s
306 -10.548376 11 C py 104 -8.192563 4 C pz
275 7.702028 10 C s 393 -6.683798 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634313D-01
MO Center= 1.1D-01, 1.7D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.695886 2 C s 130 -12.144426 5 C s
104 -9.410114 4 C pz 132 -7.939966 5 C py
159 -7.630008 6 C s 75 -7.389939 3 C pz
102 6.159206 4 C px 72 5.693021 3 C s
103 5.371026 4 C py 188 -4.688288 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662636D-01
MO Center= -3.6D-02, 1.5D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.017002 2 C s 159 -20.488993 6 C s
75 -12.564765 3 C pz 162 -9.948736 6 C pz
104 -9.627899 4 C pz 72 -9.039723 3 C s
130 -8.339678 5 C s 101 8.237623 4 C s
73 7.879769 3 C px 161 -7.832647 6 C py
Vector 105 Occ=0.000000D+00 E= 3.810877D-01
MO Center= 9.0D-02, 1.3D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.858811 5 C s 72 21.644829 3 C s
43 10.373564 2 C s 104 -8.889334 4 C pz
132 -8.133217 5 C py 74 7.916673 3 C py
75 -7.441068 3 C pz 188 7.166634 7 O s
14 -5.976910 1 O s 102 5.949273 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864072D-01
MO Center= -2.8D-01, 2.3D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.469036 3 C s 130 -10.943453 5 C s
104 -5.785595 4 C pz 68 4.911563 3 C s
103 4.239880 4 C py 75 -3.787259 3 C pz
102 3.650538 4 C px 300 -3.453176 11 C s
275 -3.065069 10 C s 97 2.938910 4 C s
Vector 107 Occ=0.000000D+00 E= 3.926546D-01
MO Center= 3.2D-01, -3.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.559189 3 C s 159 23.102100 6 C s
43 -22.821885 2 C s 101 -16.070893 4 C s
130 -14.303970 5 C s 74 13.470625 3 C py
219 9.432176 8 C py 275 9.386613 10 C s
75 8.467007 3 C pz 306 -6.969702 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291936D-01
MO Center= -2.3D-01, -5.3D-01, 3.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.907078 5 C s 72 -12.164561 3 C s
75 11.883987 3 C pz 43 -10.563310 2 C s
104 8.181933 4 C pz 159 8.072898 6 C s
73 -7.257162 3 C px 133 6.610600 5 C pz
300 6.320168 11 C s 102 -5.351612 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382519D-01
MO Center= -2.3D-02, -8.0D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.820049 2 C s 159 -7.837227 6 C s
72 -6.525945 3 C s 75 -4.762120 3 C pz
306 -4.723205 11 C py 39 -4.602332 2 C s
300 4.403561 11 C s 219 3.831027 8 C py
188 3.677568 7 O s 101 3.438148 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478740D-01
MO Center= 3.1D-01, -2.2D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.841323 2 C s 159 -27.994513 6 C s
75 -20.823736 3 C pz 101 15.064574 4 C s
72 -13.517309 3 C s 73 12.304921 3 C px
74 -10.198172 3 C py 188 8.820568 7 O s
132 -8.615768 5 C py 133 -8.280299 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606751D-01
MO Center= 3.9D-02, 1.2D+00, 3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.085443 5 C s 72 -12.211761 3 C s
75 7.381883 3 C pz 104 5.770773 4 C pz
132 4.598705 5 C py 213 4.533969 8 C s
14 -4.446512 1 O s 73 -4.427510 3 C px
219 -4.352876 8 C py 275 -4.254156 10 C s
Vector 112 Occ=0.000000D+00 E= 4.663934D-01
MO Center= 8.0D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.439901 2 C s 300 6.780744 11 C s
159 -6.070499 6 C s 188 5.423863 7 O s
155 -5.382162 6 C s 97 -4.560632 4 C s
162 4.552133 6 C pz 213 -4.129984 8 C s
130 -3.767179 5 C s 75 -3.357158 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803729D-01
MO Center= -5.0D-01, 9.5D-01, 7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.653537 3 C s 43 -15.902468 2 C s
159 13.082322 6 C s 130 -10.284441 5 C s
39 -7.470905 2 C s 101 -7.141430 4 C s
14 5.393814 1 O s 126 5.218309 5 C s
188 -4.998024 7 O s 74 4.926705 3 C py
Vector 114 Occ=0.000000D+00 E= 4.842160D-01
MO Center= 1.3D-01, 6.2D-01, -2.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.408055 2 C s 219 -4.416548 8 C py
300 4.271643 11 C s 126 4.123523 5 C s
97 -4.007243 4 C s 75 -3.941185 3 C pz
159 -3.511335 6 C s 271 -3.287391 10 C s
275 -3.149782 10 C s 101 3.058348 4 C s
Vector 115 Occ=0.000000D+00 E= 5.045203D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.632829 4 C s 75 12.457655 3 C pz
130 12.034670 5 C s 43 -9.765435 2 C s
126 -8.263556 5 C s 159 8.209088 6 C s
73 -7.877872 3 C px 132 7.315093 5 C py
300 6.952160 11 C s 72 -5.948045 3 C s
center of mass
--------------
x = 0.06193986 y = 0.06908849 z = 0.08836045
moments of inertia (a.u.)
------------------
2950.960803561994 382.909834819823 677.005153081143
382.909834819823 1630.428068072117 -893.222429337869
677.005153081143 -893.222429337869 2142.757200747022
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.629822 -2.660616 -2.660616 5.951055
1 0 1 0 -0.868310 -0.674332 -0.674332 0.480353
1 0 0 1 -1.522451 -1.915464 -1.915464 2.308477
2 2 0 0 -47.743305 -136.061421 -136.061421 224.379537
2 1 1 0 5.472300 98.592322 98.592322 -191.712344
2 1 0 1 -1.856551 181.240785 181.240785 -364.338122
2 0 2 0 -51.889767 -500.283422 -500.283422 948.677077
2 0 1 1 -6.294184 -239.387981 -239.387981 472.481778
2 0 0 2 -46.121851 -355.555499 -355.555499 664.989147
Line search:
step= 1.00 grad=-2.0D-06 hess= 3.0D-07 energy= -535.491388 mode=accept
new step= 1.00 predicted energy= -535.491388
--------
Step 33
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33697517 2.73760819 2.50975044
2 C 6.0000 -1.22285750 1.55728250 2.26105296
3 C 6.0000 -0.52191332 1.00477148 1.08921795
4 C 6.0000 0.08584828 1.84157099 0.14937681
5 C 6.0000 0.74017918 1.28039217 -0.92810970
6 C 6.0000 0.80819449 -0.10603085 -1.09928806
7 O 8.0000 1.50390269 -0.65108644 -2.14314931
8 C 6.0000 0.17728029 -0.95755419 -0.17536381
9 O 8.0000 0.17232515 -2.32051000 -0.20335821
10 C 6.0000 0.25519322 -3.04208951 -1.43767288
11 C 6.0000 -0.46994653 -0.37580856 0.91071717
12 H 1.0000 -1.66194266 0.79705910 2.93725306
13 H 1.0000 0.04001766 2.91235562 0.28285676
14 H 1.0000 1.23025414 1.91411393 -1.65859700
15 H 1.0000 1.86696659 0.05599639 -2.68534683
16 H 1.0000 0.01298747 -4.06910984 -1.17873170
17 H 1.0000 1.25092062 -2.99310021 -1.86824039
18 H 1.0000 -0.47384638 -2.66777288 -2.15740576
19 H 1.0000 -0.94208471 -1.03864828 1.62427937
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3825749534
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.9510545612 0.4803533834 2.3084770768
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28852E-07
Largest S eigenvalue : 8.43519E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.56D-06 6.02D-06 8.44D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1811.6
Time prior to 1st pass: 1811.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913875936 -1.12D+03 1.28D-06 8.21D-08 1816.6
d= 0,ls=0.0,diis 2 -535.4913875630 3.07D-08 8.81D-07 4.03D-07 1821.5
Total DFT energy = -535.491387562955
One electron energy = -1881.099438265075
Coulomb energy = 836.463777753237
Exchange-Corr. energy = -72.238302004536
Nuclear repulsion energy = 581.382574953419
Numeric. integr. density = 79.999989879472
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019333D+01
MO Center= -2.7D-01, 1.3D+00, 7.0D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.433029 3 C s 88 -0.361052 4 C s
60 0.346778 3 C s 89 -0.289187 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097647D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466942 7 O s 184 0.319886 7 O s
238 0.182657 9 O s 176 -0.158462 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070988D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469707 9 O s 242 0.325484 9 O s
180 -0.200986 7 O s 184 -0.163355 7 O s
213 0.158634 8 C s 234 -0.158617 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046812D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483218 1 O s 10 0.315306 1 O s
35 0.215127 2 C s 2 -0.164864 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780722D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221774 3 C s 296 0.216798 11 C s
93 0.209596 4 C s 122 0.198396 5 C s
151 0.173763 6 C s 209 0.172713 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804601D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260194 8 C s 93 0.236892 4 C s
122 0.202435 5 C s 267 0.192711 10 C s
296 -0.177362 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783872D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270741 3 C s 151 -0.249798 6 C s
122 -0.210516 5 C s 296 0.175926 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111739D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332544 10 C s 93 -0.170235 4 C s
151 0.156776 6 C s
Vector 19 Occ=2.000000D+00 E=-6.671962D-01
MO Center= 6.9D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218306 11 C s 35 0.201513 2 C s
151 0.174372 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445730D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229589 4 C s 35 -0.188913 2 C s
122 -0.188122 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805196D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223858 2 C s 209 0.171597 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745785D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194697 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342947D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121662 9 O py 38 0.120350 2 C pz
321 0.111058 12 H s 96 -0.109533 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088061D-01
MO Center= -1.5D-02, -5.1D-01, 6.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163188 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911754D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191853 3 C s 130 -0.154690 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815555D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181309 9 O px 268 0.180670 10 C px
243 0.156754 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594617D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139194 6 C s 299 0.137777 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501578D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127503 7 O py 8 0.119070 1 O py
298 0.119565 11 C py 10 0.115408 1 O s
391 -0.115596 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449551D-01
MO Center= 4.3D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.141018 10 C py
Vector 30 Occ=2.000000D+00 E=-4.342341D-01
MO Center= 4.8D-01, -3.7D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193127 7 O px 185 0.168863 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216422D-01
MO Center= -8.2D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191205 1 O py 72 -0.180086 3 C s
182 -0.164277 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065848D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219228 1 O px 36 0.188466 2 C px
11 0.182070 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957793D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194171 7 O py 186 0.159946 7 O py
96 -0.150996 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857285D-01
MO Center= 6.5D-03, 2.3D-01, 1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183465 4 C py 66 -0.154509 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703626D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146662 7 O px 185 0.136265 7 O px
239 -0.132282 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437239D-01
MO Center= 1.2D-01, -6.3D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.189086 9 O pz 245 0.175328 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.266087D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252755 9 O px 243 0.238822 9 O px
235 0.174077 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661102D-01
MO Center= 7.4D-02, 4.8D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189004 5 C px 297 -0.178810 11 C px
127 0.167364 5 C px 301 -0.156381 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620154D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325253 1 O pz 13 0.302966 1 O pz
5 0.225207 1 O pz 43 0.204719 2 C s
7 -0.179852 1 O px 11 -0.167641 1 O px
322 -0.164644 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358484D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207426 9 O px 243 0.203682 9 O px
210 -0.162069 8 C px 214 -0.157519 8 C px
Vector 41 Occ=0.000000D+00 E=-6.738993D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274411 2 C px 156 0.208461 6 C px
11 -0.201659 1 O px 36 0.202443 2 C px
102 -0.188695 4 C px 7 -0.186259 1 O px
73 0.184228 3 C px 42 0.166953 2 C pz
152 0.156459 6 C px 158 0.153451 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.005792D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.527353 8 C py 305 -0.476773 11 C px
275 0.465039 10 C s 131 -0.432694 5 C px
220 0.427930 8 C pz 218 0.340793 8 C px
102 0.338278 4 C px 307 -0.316088 11 C pz
133 -0.297559 5 C pz 127 -0.280537 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472273D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.717888 14 H s 275 -1.560284 10 C s
43 -1.100942 2 C s 353 1.088893 15 H s
133 1.074353 5 C pz 75 0.911586 3 C pz
131 -0.778571 5 C px 219 -0.699754 8 C py
383 0.576417 18 H s 132 -0.567883 5 C py
Vector 44 Occ=0.000000D+00 E=-3.140821D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.224966 10 C s 43 1.852215 2 C s
393 -1.614372 19 H s 383 -1.486472 18 H s
363 -1.387802 16 H s 130 -1.375909 5 C s
343 1.130154 14 H s 75 -1.076272 3 C pz
306 -1.053749 11 C py 307 1.046698 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.507868D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.499015 3 C s 343 -2.390694 14 H s
43 2.348845 2 C s 133 -2.057180 5 C pz
393 -2.001166 19 H s 323 -1.958896 12 H s
75 -1.687514 3 C pz 130 -1.411242 5 C s
306 -1.382708 11 C py 131 1.351207 5 C px
Vector 46 Occ=0.000000D+00 E= 1.495385D-02
MO Center= -1.5D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.264909 5 C s 275 2.239401 10 C s
333 -2.213667 13 H s 393 2.085130 19 H s
43 -1.895992 2 C s 343 -1.675007 14 H s
72 -1.634460 3 C s 306 1.556575 11 C py
103 1.476620 4 C py 383 -1.240341 18 H s
Vector 47 Occ=0.000000D+00 E= 2.312294D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.469101 3 C s 130 -2.378141 5 C s
383 -2.387136 18 H s 363 2.153564 16 H s
275 -1.712286 10 C s 373 1.555805 17 H s
219 -1.209998 8 C py 75 -1.138630 3 C pz
102 0.943654 4 C px 104 -0.887837 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730309D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.534575 3 C s 130 -5.294076 5 C s
323 2.871783 12 H s 43 -2.468975 2 C s
104 -2.453744 4 C pz 101 -2.190267 4 C s
162 1.832176 6 C pz 393 -1.788952 19 H s
74 1.419292 3 C py 159 1.404081 6 C s
Vector 49 Occ=0.000000D+00 E= 2.920211D-02
MO Center= 1.7D-01, -9.2D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.100333 5 C s 363 2.990681 16 H s
43 2.962095 2 C s 333 -2.715508 13 H s
103 2.695588 4 C py 275 2.616087 10 C s
159 -2.311273 6 C s 277 1.933289 10 C py
393 1.827878 19 H s 373 -1.797324 17 H s
Vector 50 Occ=0.000000D+00 E= 3.754375D-02
MO Center= -5.1D-02, -6.7D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.150163 2 C s 383 2.362462 18 H s
159 -2.350186 6 C s 75 -2.017269 3 C pz
373 -2.004433 17 H s 333 -1.729641 13 H s
72 -1.500796 3 C s 101 1.446631 4 C s
132 -1.228478 5 C py 103 1.209311 4 C py
Vector 51 Occ=0.000000D+00 E= 4.837255D-02
MO Center= -8.6D-02, -2.0D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.122464 3 C s 343 -3.621127 14 H s
393 -3.431882 19 H s 130 -3.248163 5 C s
363 3.190820 16 H s 333 2.751252 13 H s
373 -2.755720 17 H s 133 -2.446928 5 C pz
307 2.101344 11 C pz 103 -2.049345 4 C py
Vector 52 Occ=0.000000D+00 E= 5.669512D-02
MO Center= 1.0D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.097494 14 H s 333 -4.245941 13 H s
132 -3.731950 5 C py 219 -3.013250 8 C py
101 2.746469 4 C s 393 -2.748609 19 H s
103 2.730078 4 C py 323 2.675431 12 H s
74 -2.214980 3 C py 353 -2.177659 15 H s
Vector 53 Occ=0.000000D+00 E= 6.014772D-02
MO Center= -1.6D-02, 3.6D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.863283 3 C s 130 -4.558445 5 C s
343 3.161687 14 H s 393 -2.964926 19 H s
104 -2.387617 4 C pz 333 -2.378557 13 H s
323 2.221450 12 H s 73 2.187301 3 C px
373 2.026015 17 H s 103 2.002109 4 C py
Vector 54 Occ=0.000000D+00 E= 6.680695D-02
MO Center= 5.3D-01, -8.0D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.381204 3 C s 43 -8.149441 2 C s
130 -6.230262 5 C s 101 -5.816805 4 C s
159 5.731604 6 C s 74 3.628501 3 C py
161 2.394237 6 C py 275 2.222040 10 C s
73 -1.943440 3 C px 46 1.840170 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.115499D-02
MO Center= -8.2D-01, 5.3D-02, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.542737 3 C s 130 -8.444749 5 C s
101 -3.502359 4 C s 43 -3.216689 2 C s
104 -2.849149 4 C pz 75 -2.736237 3 C pz
159 2.380551 6 C s 307 2.351758 11 C pz
393 -2.316003 19 H s 102 2.218092 4 C px
Vector 56 Occ=0.000000D+00 E= 8.432752D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.260079 2 C s 75 -11.027954 3 C pz
159 -9.563131 6 C s 133 -8.558898 5 C pz
73 6.973285 3 C px 101 6.210883 4 C s
343 -5.647356 14 H s 131 5.530272 5 C px
130 -4.993572 5 C s 161 -4.418326 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663599D-02
MO Center= -6.9D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.827003 2 C s 159 -8.905316 6 C s
101 6.490739 4 C s 75 -5.544512 3 C pz
72 -4.743454 3 C s 74 -3.976665 3 C py
333 -3.939279 13 H s 132 -3.872923 5 C py
133 -3.464341 5 C pz 103 3.019068 4 C py
Vector 58 Occ=0.000000D+00 E= 9.586883D-02
MO Center= -2.7D-01, -9.0D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.753292 2 C s 219 6.531693 8 C py
306 -4.250172 11 C py 275 3.919250 10 C s
75 -3.723843 3 C pz 373 3.576966 17 H s
133 -3.427523 5 C pz 383 -3.244122 18 H s
393 -3.204594 19 H s 130 -2.962014 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010887D-01
MO Center= 3.7D-01, -3.8D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.667428 2 C s 219 5.275944 8 C py
159 -3.346619 6 C s 306 -3.091934 11 C py
275 3.038294 10 C s 131 2.902814 5 C px
343 -2.851434 14 H s 160 -2.818006 6 C px
133 -2.566276 5 C pz 75 -2.347398 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055602D-01
MO Center= -1.3D-01, -6.3D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.154426 2 C s 75 -9.552521 3 C pz
159 -9.175048 6 C s 275 -7.507746 10 C s
133 -7.469227 5 C pz 393 -6.539630 19 H s
130 -6.321276 5 C s 73 5.778928 3 C px
162 5.184291 6 C pz 101 5.097063 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122862D-01
MO Center= 5.9D-01, 1.1D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.019763 2 C s 72 -13.532144 3 C s
159 -12.530521 6 C s 132 -6.235460 5 C py
343 5.782894 14 H s 101 5.479471 4 C s
46 -4.647130 2 C pz 75 -4.642330 3 C pz
74 -4.254376 3 C py 161 -4.043599 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142451D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.927068 3 C s 275 8.894168 10 C s
307 6.240644 11 C pz 393 -6.179503 19 H s
130 -5.324691 5 C s 306 -4.761865 11 C py
305 -4.390536 11 C px 323 -3.796966 12 H s
75 -3.303509 3 C pz 74 3.040310 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188460D-01
MO Center= 4.0D-01, 6.0D-01, -9.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.026542 3 C s 130 -10.233440 5 C s
159 7.530092 6 C s 275 6.940338 10 C s
43 -6.361486 2 C s 101 -5.807366 4 C s
74 5.592474 3 C py 104 -3.811351 4 C pz
103 3.513314 4 C py 343 -3.357838 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260035D-01
MO Center= -3.1D-03, -1.7D+00, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.328276 3 C s 43 -14.904237 2 C s
130 -14.541371 5 C s 159 12.204060 6 C s
275 -12.182217 10 C s 219 -8.636841 8 C py
101 -7.399983 4 C s 162 5.878817 6 C pz
74 5.617618 3 C py 307 4.879634 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280512D-01
MO Center= -2.8D-01, -8.8D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.713785 2 C s 159 -9.301345 6 C s
72 -6.317990 3 C s 275 -5.508720 10 C s
101 5.071293 4 C s 75 -4.717677 3 C pz
219 4.326504 8 C py 73 4.195982 3 C px
306 -4.197394 11 C py 161 -3.732310 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314889D-01
MO Center= -2.2D-01, 3.2D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.007861 3 C s 130 -6.590649 5 C s
43 4.508703 2 C s 323 -3.961731 12 H s
104 -3.830879 4 C pz 363 3.399511 16 H s
74 3.296025 3 C py 219 3.206899 8 C py
277 2.789037 10 C py 131 2.706018 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395987D-01
MO Center= -5.4D-02, -9.2D-01, 3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.394607 16 H s 277 4.041099 10 C py
373 -3.441694 17 H s 275 2.845442 10 C s
305 -2.398155 11 C px 306 2.356545 11 C py
74 -2.228314 3 C py 162 2.154849 6 C pz
383 -2.070095 18 H s 43 -2.029076 2 C s
Vector 68 Occ=0.000000D+00 E= 1.405674D-01
MO Center= -5.4D-01, -4.8D-01, 6.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.539752 3 C s 43 -13.105644 2 C s
159 11.622887 6 C s 101 -7.336721 4 C s
74 6.573031 3 C py 130 -6.280985 5 C s
75 5.554677 3 C pz 46 5.222456 2 C pz
220 4.288163 8 C pz 161 4.247320 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455156D-01
MO Center= -5.2D-01, 3.0D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.216204 2 C s 159 -10.530901 6 C s
132 -8.339143 5 C py 73 7.828116 3 C px
104 -7.654714 4 C pz 75 -7.391775 3 C pz
130 -7.327722 5 C s 46 -6.885006 2 C pz
323 6.164097 12 H s 101 6.094985 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492276D-01
MO Center= -3.0D-01, 2.7D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.771219 3 C s 130 -6.432016 5 C s
104 -5.366841 4 C pz 103 -4.988998 4 C py
323 4.948235 12 H s 275 -4.871806 10 C s
101 -4.810463 4 C s 159 4.742797 6 C s
43 -4.057000 2 C s 102 4.019483 4 C px
Vector 71 Occ=0.000000D+00 E= 1.505484D-01
MO Center= 5.0D-01, 1.3D+00, -8.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.113093 2 C s 159 -9.338947 6 C s
103 8.799575 4 C py 132 -8.526210 5 C py
333 -8.560134 13 H s 75 -7.820651 3 C pz
101 7.399845 4 C s 130 -6.782934 5 C s
102 5.968380 4 C px 343 5.712926 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601905D-01
MO Center= 3.6D-02, 5.3D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.423173 14 H s 132 -7.179578 5 C py
162 -5.778873 6 C pz 133 5.715674 5 C pz
72 -5.408927 3 C s 220 4.626989 8 C pz
103 4.460942 4 C py 333 -3.757743 13 H s
393 -3.072023 19 H s 43 3.024174 2 C s
Vector 73 Occ=0.000000D+00 E= 1.638892D-01
MO Center= 4.4D-01, -3.0D-01, 3.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.452820 2 C s 159 -12.794175 6 C s
72 -12.609334 3 C s 75 -10.855793 3 C pz
101 8.997654 4 C s 133 -5.148326 5 C pz
307 4.614277 11 C pz 130 4.453935 5 C s
393 -4.354587 19 H s 219 -4.062139 8 C py
Vector 74 Occ=0.000000D+00 E= 1.642481D-01
MO Center= -4.1D-01, -9.6D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.005648 3 C s 130 -24.915898 5 C s
101 -11.381919 4 C s 104 -11.250826 4 C pz
43 -10.298541 2 C s 74 9.928100 3 C py
159 9.597637 6 C s 393 -8.807174 19 H s
102 6.860463 4 C px 323 5.434294 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708050D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.293527 3 C s 130 -5.281817 5 C s
103 5.194207 4 C py 43 -4.489239 2 C s
333 -4.335758 13 H s 306 3.823936 11 C py
343 3.467134 14 H s 307 3.400171 11 C pz
132 -3.184653 5 C py 45 2.929507 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810192D-01
MO Center= -4.3D-01, 5.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.122317 2 C s 130 -9.653257 5 C s
72 6.976665 3 C s 75 -6.710022 3 C pz
133 -6.234848 5 C pz 102 6.015926 4 C px
333 5.781905 13 H s 159 -5.126464 6 C s
104 -5.092738 4 C pz 103 -4.886596 4 C py
Vector 77 Occ=0.000000D+00 E= 1.822931D-01
MO Center= 5.1D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.518505 5 C s 43 -18.392371 2 C s
104 14.830424 4 C pz 72 -13.770484 3 C s
75 12.104621 3 C pz 159 9.894530 6 C s
132 8.375582 5 C py 73 -7.722737 3 C px
102 -7.581439 4 C px 131 -6.430224 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928295D-01
MO Center= 1.7D-01, 1.7D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.923035 2 C s 72 -17.406755 3 C s
159 -15.198932 6 C s 101 9.128356 4 C s
46 -6.095688 2 C pz 73 5.414344 3 C px
131 5.021757 5 C px 74 -4.660173 3 C py
104 -4.545241 4 C pz 130 4.420484 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977748D-01
MO Center= -8.0D-02, -3.4D-02, 9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.440656 2 C s 75 -10.636230 3 C pz
130 -10.639293 5 C s 159 -10.444719 6 C s
73 10.186535 3 C px 161 -7.832840 6 C py
131 7.487129 5 C px 306 -6.507197 11 C py
133 -6.474446 5 C pz 104 -5.892167 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023193D-01
MO Center= 2.5D-01, 1.1D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.169716 3 C s 130 -37.002275 5 C s
104 -16.753412 4 C pz 101 -13.927710 4 C s
74 10.933398 3 C py 159 10.003330 6 C s
102 9.749653 4 C px 43 -8.376969 2 C s
161 6.814648 6 C py 132 -5.609770 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072421D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.846334 3 C s 130 -31.771301 5 C s
133 -14.409234 5 C pz 219 13.613081 8 C py
74 12.736267 3 C py 75 -12.671797 3 C pz
162 10.533201 6 C pz 104 -10.467603 4 C pz
101 -10.050248 4 C s 275 9.353550 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242364D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.081986 2 C s 159 -16.255814 6 C s
72 -11.796580 3 C s 132 -9.970125 5 C py
219 -8.568764 8 C py 104 -8.369009 4 C pz
46 -7.539467 2 C pz 162 6.171116 6 C pz
101 5.966713 4 C s 102 5.725120 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350712D-01
MO Center= 4.2D-01, -4.2D-01, 2.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.476592 3 C s 219 -12.545847 8 C py
275 -11.572423 10 C s 130 -9.163937 5 C s
73 6.932114 3 C px 220 -5.750972 8 C pz
104 -5.088376 4 C pz 75 -4.846101 3 C pz
213 4.433807 8 C s 217 4.296509 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411646D-01
MO Center= 4.2D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.982561 5 C s 72 47.346890 3 C s
104 -26.227069 4 C pz 75 -24.063495 3 C pz
43 18.976706 2 C s 102 18.401868 4 C px
133 -15.710238 5 C pz 132 -14.084889 5 C py
73 12.676819 3 C px 103 11.437679 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460657D-01
MO Center= 5.8D-02, -9.3D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.487552 3 C s 130 -14.556312 5 C s
101 -14.433463 4 C s 159 13.288488 6 C s
43 -12.307657 2 C s 275 11.197747 10 C s
74 9.887408 3 C py 219 8.534462 8 C py
75 7.443848 3 C pz 104 -7.325014 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.518960D-01
MO Center= 4.7D-01, -7.0D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.692279 5 C s 72 22.497857 3 C s
104 -12.515267 4 C pz 75 -11.781959 3 C pz
132 -11.023035 5 C py 73 10.813027 3 C px
219 -10.114133 8 C py 43 9.863527 2 C s
133 -6.871260 5 C pz 306 6.838000 11 C py
Vector 87 Occ=0.000000D+00 E= 2.577022D-01
MO Center= 2.3D-01, 2.5D-01, 6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.619527 3 C s 130 -18.737065 5 C s
104 -11.898627 4 C pz 219 10.723692 8 C py
306 -8.549461 11 C py 101 -7.500230 4 C s
74 7.380890 3 C py 393 -5.875433 19 H s
102 4.891574 4 C px 73 4.760293 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617704D-01
MO Center= 1.5D-01, 6.9D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.401427 2 C s 72 -44.321726 3 C s
159 -40.452809 6 C s 101 25.606592 4 C s
75 -20.205118 3 C pz 74 -16.211455 3 C py
161 -14.863857 6 C py 73 12.358477 3 C px
130 10.904301 5 C s 162 -10.794389 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670951D-01
MO Center= -3.5D-01, 1.3D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.555591 2 C s 159 -39.248657 6 C s
72 -25.970992 3 C s 75 -25.498964 3 C pz
101 22.501100 4 C s 132 -18.420109 5 C py
73 14.981697 3 C px 275 10.636605 10 C s
104 -9.917003 4 C pz 74 -9.415939 3 C py
Vector 90 Occ=0.000000D+00 E= 2.724989D-01
MO Center= -2.9D-01, 5.6D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.050108 3 C s 130 -15.609392 5 C s
43 -9.300316 2 C s 133 -7.491124 5 C pz
275 7.436634 10 C s 101 -7.210342 4 C s
307 7.129016 11 C pz 162 6.896092 6 C pz
159 6.621780 6 C s 74 5.441575 3 C py
Vector 91 Occ=0.000000D+00 E= 2.770930D-01
MO Center= 7.5D-01, 6.7D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.518303 2 C s 159 -29.560959 6 C s
75 -22.881218 3 C pz 133 -16.216617 5 C pz
73 13.980735 3 C px 101 13.567661 4 C s
130 -13.239511 5 C s 104 -11.532592 4 C pz
131 10.117151 5 C px 72 -8.860051 3 C s
Vector 92 Occ=0.000000D+00 E= 2.873230D-01
MO Center= -1.9D-02, -2.6D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.533789 3 C s 130 -24.615004 5 C s
275 -17.650686 10 C s 104 -13.809954 4 C pz
219 -10.127486 8 C py 102 8.712292 4 C px
132 -7.899501 5 C py 75 -7.022063 3 C pz
133 -6.427531 5 C pz 307 6.170120 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901741D-01
MO Center= -1.7D-01, 3.3D-01, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.880000 2 C s 130 -19.475457 5 C s
75 -15.023168 3 C pz 72 13.774231 3 C s
275 -13.453437 10 C s 132 -12.291777 5 C py
104 -11.888802 4 C pz 159 -10.407149 6 C s
73 9.225156 3 C px 102 7.512784 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935769D-01
MO Center= 8.8D-03, 7.4D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.580546 3 C pz 307 10.374666 11 C pz
72 10.288007 3 C s 219 -10.241100 8 C py
220 -10.281871 8 C pz 130 -8.865624 5 C s
133 -7.650348 5 C pz 73 6.115116 3 C px
162 5.936969 6 C pz 104 -5.776924 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045240D-01
MO Center= -4.5D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.304425 5 C s 43 -28.371501 2 C s
72 -26.552894 3 C s 104 25.613245 4 C pz
75 22.696029 3 C pz 132 21.378634 5 C py
159 16.683851 6 C s 102 -16.313979 4 C px
73 -13.569402 3 C px 46 9.586106 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136080D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.385713 3 C s 130 -12.132745 5 C s
43 -11.933518 2 C s 159 10.030529 6 C s
101 -8.470195 4 C s 74 7.299227 3 C py
275 5.611552 10 C s 161 4.931898 6 C py
160 -3.782848 6 C px 213 -3.698810 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231723D-01
MO Center= -5.1D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.885460 3 C s 130 -32.176622 5 C s
43 -21.986207 2 C s 159 20.245019 6 C s
101 -17.508709 4 C s 104 -14.611231 4 C pz
74 13.288775 3 C py 161 9.924222 6 C py
102 9.318268 4 C px 219 -6.592739 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291028D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.815110 3 C s 130 -32.369893 5 C s
43 17.564339 2 C s 104 -15.806983 4 C pz
75 -13.456698 3 C pz 133 -13.478979 5 C pz
74 12.620641 3 C py 102 9.933756 4 C px
73 8.291571 3 C px 131 7.998039 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388883D-01
MO Center= 4.0D-01, 6.1D-05, 9.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.016164 5 C s 72 8.211104 3 C s
246 6.038160 9 O s 132 -5.728983 5 C py
161 5.726369 6 C py 104 -5.596566 4 C pz
343 5.351673 14 H s 101 -5.320823 4 C s
126 -5.118550 5 C s 219 -5.104020 8 C py
Vector 100 Occ=0.000000D+00 E= 3.487024D-01
MO Center= 4.3D-01, -3.8D-01, -8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.212243 2 C s 159 -16.883359 6 C s
72 -16.499286 3 C s 74 -13.498282 3 C py
219 -11.711196 8 C py 132 -10.548293 5 C py
101 10.476137 4 C s 306 9.725066 11 C py
75 -6.272780 3 C pz 103 5.751615 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575970D-01
MO Center= 6.0D-01, -2.3D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -21.658762 3 C s 43 21.515638 2 C s
159 -18.513816 6 C s 75 -11.662416 3 C pz
103 -11.388148 4 C py 101 11.153877 4 C s
161 -10.246324 6 C py 130 8.350740 5 C s
246 -8.369966 9 O s 73 7.451364 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596618D-01
MO Center= -4.4D-01, 6.6D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.585663 3 C s 130 -22.586507 5 C s
159 21.403133 6 C s 43 -18.758398 2 C s
74 18.179707 3 C py 101 -15.826894 4 C s
306 -10.549806 11 C py 104 -8.196334 4 C pz
275 7.699508 10 C s 393 -6.685282 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634317D-01
MO Center= 1.1D-01, 1.7D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.690627 2 C s 130 -12.134708 5 C s
104 -9.404199 4 C pz 132 -7.938884 5 C py
159 -7.630076 6 C s 75 -7.388055 3 C pz
102 6.155703 4 C px 72 5.683262 3 C s
103 5.374530 4 C py 188 -4.683873 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662660D-01
MO Center= -3.6D-02, 1.5D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.021554 2 C s 159 -20.490720 6 C s
75 -12.567012 3 C pz 162 -9.950547 6 C pz
104 -9.631708 4 C pz 72 -9.035574 3 C s
130 -8.345552 5 C s 101 8.238499 4 C s
73 7.880963 3 C px 161 -7.832471 6 C py
Vector 105 Occ=0.000000D+00 E= 3.810883D-01
MO Center= 9.0D-02, 1.3D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.855029 5 C s 72 21.640918 3 C s
43 10.372057 2 C s 104 -8.887294 4 C pz
132 -8.132330 5 C py 74 7.915470 3 C py
75 -7.439420 3 C pz 188 7.167144 7 O s
14 -5.977046 1 O s 102 5.948011 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864082D-01
MO Center= -2.8D-01, 2.3D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.468048 3 C s 130 -10.943208 5 C s
104 -5.784870 4 C pz 68 4.911304 3 C s
103 4.240801 4 C py 75 -3.788041 3 C pz
102 3.650176 4 C px 300 -3.453222 11 C s
275 -3.066101 10 C s 97 2.938219 4 C s
Vector 107 Occ=0.000000D+00 E= 3.926562D-01
MO Center= 3.2D-01, -3.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.561925 3 C s 159 23.104244 6 C s
43 -22.824424 2 C s 101 -16.072060 4 C s
130 -14.304848 5 C s 74 13.471294 3 C py
219 9.431855 8 C py 275 9.386492 10 C s
75 8.467785 3 C pz 306 -6.969700 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291936D-01
MO Center= -2.3D-01, -5.3D-01, 3.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.906605 5 C s 72 -12.164777 3 C s
75 11.883021 3 C pz 43 -10.561918 2 C s
104 8.181364 4 C pz 159 8.071711 6 C s
73 -7.256582 3 C px 133 6.610347 5 C pz
300 6.320315 11 C s 102 -5.351267 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382518D-01
MO Center= -2.3D-02, -8.0D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.815677 2 C s 159 -7.833591 6 C s
72 -6.522767 3 C s 75 -4.759989 3 C pz
306 -4.723597 11 C py 39 -4.602610 2 C s
300 4.403488 11 C s 219 3.831319 8 C py
188 3.676301 7 O s 101 3.436089 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478762D-01
MO Center= 3.1D-01, -2.2D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.841897 2 C s 159 -27.994665 6 C s
75 -20.824868 3 C pz 101 15.064318 4 C s
72 -13.515131 3 C s 73 12.305655 3 C px
74 -10.197574 3 C py 188 8.820974 7 O s
132 -8.616045 5 C py 133 -8.280847 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606763D-01
MO Center= 3.9D-02, 1.2D+00, 3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.085930 5 C s 72 -12.214679 3 C s
75 7.380632 3 C pz 104 5.770595 4 C pz
132 4.598292 5 C py 213 4.533307 8 C s
14 -4.446767 1 O s 73 -4.426784 3 C px
219 -4.352515 8 C py 275 -4.254248 10 C s
Vector 112 Occ=0.000000D+00 E= 4.663962D-01
MO Center= 8.0D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.440070 2 C s 300 6.781060 11 C s
159 -6.070691 6 C s 188 5.424035 7 O s
155 -5.382266 6 C s 97 -4.560843 4 C s
162 4.552453 6 C pz 213 -4.130528 8 C s
130 -3.767438 5 C s 75 -3.357430 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803730D-01
MO Center= -5.0D-01, 9.6D-01, 7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.654086 3 C s 43 -15.903314 2 C s
159 13.083080 6 C s 130 -10.283546 5 C s
39 -7.470834 2 C s 101 -7.141029 4 C s
14 5.393692 1 O s 126 5.219024 5 C s
188 -4.998798 7 O s 74 4.926969 3 C py
Vector 114 Occ=0.000000D+00 E= 4.842194D-01
MO Center= 1.3D-01, 6.2D-01, -2.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.410928 2 C s 219 -4.415285 8 C py
300 4.271428 11 C s 126 4.121652 5 C s
97 -4.005664 4 C s 75 -3.940571 3 C pz
159 -3.513943 6 C s 271 -3.288050 10 C s
275 -3.149581 10 C s 101 3.060050 4 C s
Vector 115 Occ=0.000000D+00 E= 5.045218D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.633030 4 C s 75 12.456331 3 C pz
130 12.036574 5 C s 43 -9.760773 2 C s
126 -8.264585 5 C s 159 8.205588 6 C s
73 -7.877122 3 C px 132 7.314469 5 C py
300 6.950886 11 C s 72 -5.953269 3 C s
center of mass
--------------
x = 0.06193986 y = 0.06908849 z = 0.08836045
moments of inertia (a.u.)
------------------
2950.960803561994 382.909834819823 677.005153081143
382.909834819823 1630.428068072117 -893.222429337869
677.005153081143 -893.222429337869 2142.757200747022
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.630016 -2.660519 -2.660519 5.951055
1 0 1 0 -0.868521 -0.674437 -0.674437 0.480353
1 0 0 1 -1.522766 -1.915622 -1.915622 2.308477
2 2 0 0 -47.743330 -136.061434 -136.061434 224.379537
2 1 1 0 5.473035 98.592690 98.592690 -191.712344
2 1 0 1 -1.856230 181.240946 181.240946 -364.338122
2 0 2 0 -51.892104 -500.284590 -500.284590 948.677077
2 0 1 1 -6.295483 -239.388630 -239.388630 472.481778
2 0 0 2 -46.122395 -355.555771 -355.555771 664.989147
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.526517 5.173329 4.742741 0.000010 0.000003 0.000005
2 C -2.310866 2.942837 4.272771 0.000018 -0.000017 0.000010
3 C -0.986273 1.898743 2.058323 -0.000151 0.000009 -0.000103
4 C 0.162230 3.480065 0.282281 -0.000021 0.000021 -0.000023
5 C 1.398736 2.419590 -1.753873 0.000095 -0.000011 0.000074
6 C 1.527266 -0.200369 -2.077353 -0.000630 0.000019 -0.000379
7 O 2.841964 -1.230375 -4.049965 0.000044 0.000013 -0.000001
8 C 0.335011 -1.809515 -0.331390 0.001785 -0.000029 0.000405
9 O 0.325647 -4.385128 -0.384291 -0.003126 0.000050 -0.000401
10 C 0.482245 -5.748716 -2.716808 0.001502 -0.000033 0.000122
11 C -0.888070 -0.710175 1.721006 0.000455 -0.000026 0.000285
12 H -3.140616 1.506223 5.550603 -0.000015 0.000008 -0.000003
13 H 0.075622 5.503554 0.534522 -0.000016 -0.000001 -0.000003
14 H 2.324843 3.617151 -3.134294 0.000028 -0.000009 0.000010
15 H 3.528055 0.105818 -5.074570 -0.000090 0.000006 -0.000050
16 H 0.024543 -7.689503 -2.227480 0.000214 -0.000036 0.000055
17 H 2.363897 -5.656139 -3.530462 -0.000056 0.000171 -0.000106
18 H -0.895440 -5.041360 -4.076906 -0.000122 -0.000138 0.000056
19 H -1.780282 -1.962761 3.069443 0.000074 0.000000 0.000048
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.28 |
----------------------------------------
| WALL | 0.01 | 15.37 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 33 -535.49138756 -1.7D-06 0.00081 0.00013 0.00305 0.01110 2116.8
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 1.21163 0.00000
2 Stretch 2 3 1.47302 0.00000
3 Stretch 2 12 1.10814 -0.00000
4 Stretch 3 4 1.39747 -0.00000
5 Stretch 3 11 1.39304 -0.00000
6 Stretch 4 5 1.37987 0.00000
7 Stretch 4 13 1.08004 -0.00000
8 Stretch 5 6 1.39861 0.00000
9 Stretch 5 14 1.08415 0.00000
10 Stretch 6 7 1.36775 0.00001
11 Stretch 6 8 1.40598 0.00001
12 Stretch 7 15 0.96216 -0.00000
13 Stretch 8 9 1.36325 -0.00000
14 Stretch 8 11 1.39173 0.00000
15 Stretch 9 10 1.43216 -0.00000
16 Stretch 10 16 1.08650 -0.00000
17 Stretch 10 17 1.08594 -0.00000
18 Stretch 10 18 1.09070 -0.00000
19 Stretch 11 19 1.08233 -0.00000
20 Bend 1 2 3 124.99505 -0.00000
21 Bend 1 2 12 120.38044 -0.00000
22 Bend 2 3 4 121.15605 0.00000
23 Bend 2 3 11 119.43402 -0.00000
24 Bend 3 2 12 114.62451 0.00001
25 Bend 3 4 5 119.19993 -0.00001
26 Bend 3 4 13 119.47823 -0.00000
27 Bend 3 11 8 122.11421 0.00001
28 Bend 3 11 19 120.41025 -0.00001
29 Bend 4 3 11 119.40903 0.00000
30 Bend 4 5 6 121.45161 0.00001
31 Bend 4 5 14 120.18297 0.00000
32 Bend 5 4 13 121.32074 0.00001
33 Bend 5 6 7 120.87583 -0.00002
34 Bend 5 6 8 119.87553 -0.00000
35 Bend 6 5 14 118.35877 -0.00001
36 Bend 6 7 15 109.21740 -0.00001
37 Bend 6 8 9 126.41637 0.00006
38 Bend 6 8 11 117.92698 -0.00001
39 Bend 7 6 8 119.23702 0.00002
40 Bend 8 9 10 121.41406 0.00007
41 Bend 8 11 19 117.47540 -0.00000
42 Bend 9 8 11 115.61023 -0.00005
43 Bend 9 10 16 104.94883 -0.00002
44 Bend 9 10 17 111.84190 -0.00000
45 Bend 9 10 18 110.92431 0.00002
46 Bend 16 10 17 109.97082 -0.00000
47 Bend 16 10 18 109.43051 0.00001
48 Bend 17 10 18 109.61919 -0.00001
49 Torsion 1 2 3 4 0.15825 0.00000
50 Torsion 1 2 3 11 -179.49470 -0.00001
51 Torsion 2 3 4 5 179.52552 -0.00001
52 Torsion 2 3 4 13 -0.09778 -0.00001
53 Torsion 2 3 11 8 -179.97842 -0.00000
54 Torsion 2 3 11 19 0.16021 -0.00000
55 Torsion 3 4 5 6 -0.01110 0.00002
56 Torsion 3 4 5 14 -179.05736 -0.00001
57 Torsion 3 11 8 6 0.91387 0.00000
58 Torsion 3 11 8 9 178.59619 0.00007
59 Torsion 4 3 2 12 -179.81490 0.00000
60 Torsion 4 3 11 8 0.36251 -0.00002
61 Torsion 4 3 11 19 -179.49886 -0.00002
62 Torsion 4 5 6 7 -177.43677 -0.00006
63 Torsion 4 5 6 8 1.31361 -0.00004
64 Torsion 5 4 3 11 -0.82144 0.00001
65 Torsion 5 6 7 15 -1.74081 -0.00004
66 Torsion 5 6 8 9 -179.13098 -0.00005
67 Torsion 5 6 8 11 -1.72830 0.00003
68 Torsion 6 5 4 13 179.60503 0.00002
69 Torsion 6 8 9 10 -29.69206 0.00081
70 Torsion 6 8 11 19 -179.22089 -0.00000
71 Torsion 7 6 5 14 1.62636 -0.00003
72 Torsion 7 6 8 9 -0.36008 -0.00003
73 Torsion 7 6 8 11 177.04260 0.00005
74 Torsion 8 6 5 14 -179.62326 -0.00001
75 Torsion 8 6 7 15 179.50093 -0.00006
76 Torsion 8 9 10 16 -167.99718 -0.00022
77 Torsion 8 9 10 17 72.80276 -0.00021
78 Torsion 8 9 10 18 -49.91678 -0.00021
79 Torsion 9 8 11 19 -1.53857 0.00007
80 Torsion 10 9 8 11 152.85277 0.00074
81 Torsion 11 3 2 12 0.53216 -0.00001
82 Torsion 11 3 4 13 179.55525 0.00001
83 Torsion 13 4 5 14 0.55877 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.1D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28881E-07
Largest S eigenvalue : 8.43724E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.55D-06 6.03D-06 8.44D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1839.3
Time prior to 1st pass: 1839.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913771784 -1.12D+03 4.87D-05 6.73D-05 1844.3
d= 0,ls=0.0,diis 2 -535.4913891903 -1.20D-05 3.24D-06 5.23D-07 1849.3
d= 0,ls=0.0,diis 3 -535.4913893064 -1.16D-07 9.26D-07 1.06D-07 1854.2
Total DFT energy = -535.491389306443
One electron energy = -1881.086793064176
Coulomb energy = 836.457375845992
Exchange-Corr. energy = -72.238193581511
Nuclear repulsion energy = 581.376221493253
Numeric. integr. density = 79.999990245728
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019333D+01
MO Center= -2.7D-01, 1.3D+00, 7.0D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.431798 3 C s 88 -0.362548 4 C s
60 0.345793 3 C s 89 -0.290385 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097647D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467033 7 O s 184 0.319928 7 O s
238 0.182475 9 O s 176 -0.158490 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070973D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469783 9 O s 242 0.325504 9 O s
180 -0.200788 7 O s 184 -0.163218 7 O s
213 0.158565 8 C s 234 -0.158640 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046831D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483226 1 O s 10 0.315307 1 O s
35 0.215123 2 C s 2 -0.164866 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780741D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221779 3 C s 296 0.216815 11 C s
93 0.209597 4 C s 122 0.198386 5 C s
151 0.173761 6 C s 209 0.172706 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804563D-01
MO Center= 1.7D-01, -3.5D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260282 8 C s 93 0.236933 4 C s
122 0.202289 5 C s 267 0.192660 10 C s
296 -0.177251 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783902D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270690 3 C s 151 -0.249773 6 C s
122 -0.210670 5 C s 296 0.176041 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111588D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332474 10 C s 93 -0.170227 4 C s
151 0.156795 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672068D-01
MO Center= 6.9D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218286 11 C s 35 0.201533 2 C s
151 0.174403 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445739D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229583 4 C s 35 -0.188912 2 C s
122 -0.188135 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805188D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223902 2 C s 209 0.171686 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745815D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194326 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342988D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121637 9 O py 38 0.120307 2 C pz
321 0.111042 12 H s 96 -0.109513 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088106D-01
MO Center= -1.4D-02, -5.1D-01, 6.2D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163216 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911748D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192151 3 C s 130 -0.154853 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815271D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181270 9 O px 268 0.180503 10 C px
243 0.156734 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594692D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139192 6 C s 299 0.137780 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501943D-01
MO Center= -1.1D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127113 7 O py 298 0.119692 11 C py
8 0.118760 1 O py 391 -0.115732 19 H s
10 0.115144 1 O s
Vector 29 Occ=2.000000D+00 E=-4.449397D-01
MO Center= 4.5D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140754 10 C py 268 0.126711 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342912D-01
MO Center= 4.7D-01, -3.6D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192559 7 O px 185 0.168378 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216370D-01
MO Center= -7.9D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190854 1 O py 72 -0.179310 3 C s
182 -0.164102 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065938D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219177 1 O px 36 0.188304 2 C px
11 0.182022 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957758D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194241 7 O py 186 0.160032 7 O py
96 -0.150970 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857505D-01
MO Center= 6.3D-03, 2.2D-01, 1.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183386 4 C py 66 -0.154419 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702989D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146661 7 O px 185 0.136250 7 O px
239 -0.132275 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437606D-01
MO Center= 1.2D-01, -6.3D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188864 9 O pz 245 0.175078 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.265266D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252777 9 O px 243 0.238880 9 O px
235 0.174097 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661186D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188971 5 C px 297 -0.178739 11 C px
127 0.167374 5 C px 301 -0.156350 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620327D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325162 1 O pz 13 0.302878 1 O pz
5 0.225143 1 O pz 43 0.204644 2 C s
7 -0.179861 1 O px 11 -0.167647 1 O px
322 -0.164608 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358846D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207372 9 O px 243 0.203632 9 O px
210 -0.162107 8 C px 214 -0.157454 8 C px
Vector 41 Occ=0.000000D+00 E=-6.740001D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274350 2 C px 156 0.208571 6 C px
11 -0.201597 1 O px 36 0.202388 2 C px
102 -0.188304 4 C px 7 -0.186200 1 O px
73 0.185084 3 C px 42 0.167058 2 C pz
152 0.156442 6 C px 158 0.153346 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.006956D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.529831 8 C py 305 -0.477167 11 C px
275 0.468091 10 C s 131 -0.428016 5 C px
220 0.426293 8 C pz 102 0.340625 4 C px
218 0.341925 8 C px 307 -0.315291 11 C pz
133 -0.304014 5 C pz 127 -0.280336 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471344D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718710 14 H s 275 -1.551047 10 C s
43 -1.096980 2 C s 353 1.088883 15 H s
133 1.073980 5 C pz 75 0.911099 3 C pz
131 -0.780646 5 C px 219 -0.694903 8 C py
383 0.573216 18 H s 132 -0.566848 5 C py
Vector 44 Occ=0.000000D+00 E=-3.144897D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.218447 10 C s 43 1.845710 2 C s
393 -1.615005 19 H s 383 -1.487091 18 H s
363 -1.387249 16 H s 130 -1.380182 5 C s
343 1.124953 14 H s 75 -1.076310 3 C pz
306 -1.052510 11 C py 307 1.047778 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.507184D-03
MO Center= -3.4D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.506401 3 C s 343 -2.391303 14 H s
43 2.348131 2 C s 133 -2.060554 5 C pz
393 -1.998876 19 H s 323 -1.957542 12 H s
75 -1.690130 3 C pz 130 -1.417348 5 C s
306 -1.378076 11 C py 131 1.353839 5 C px
Vector 46 Occ=0.000000D+00 E= 1.493437D-02
MO Center= -3.9D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.259791 5 C s 275 2.233542 10 C s
333 -2.211362 13 H s 393 2.086902 19 H s
43 -1.897894 2 C s 343 -1.677644 14 H s
72 -1.628030 3 C s 306 1.558580 11 C py
103 1.476690 4 C py 383 -1.241582 18 H s
Vector 47 Occ=0.000000D+00 E= 2.313493D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.497832 3 C s 130 -2.407331 5 C s
383 -2.384559 18 H s 363 2.169076 16 H s
275 -1.723856 10 C s 373 1.546974 17 H s
219 -1.221265 8 C py 75 -1.154448 3 C pz
102 0.954663 4 C px 104 -0.900523 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730713D-02
MO Center= -3.0D-01, -1.5D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.521906 3 C s 130 -5.295284 5 C s
323 2.876985 12 H s 43 -2.460111 2 C s
104 -2.457833 4 C pz 101 -2.186980 4 C s
162 1.823984 6 C pz 393 -1.799408 19 H s
74 1.420040 3 C py 159 1.406595 6 C s
Vector 49 Occ=0.000000D+00 E= 2.924338D-02
MO Center= 1.7D-01, -9.0D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.108935 5 C s 43 2.979132 2 C s
363 2.970728 16 H s 333 -2.719644 13 H s
103 2.698159 4 C py 275 2.605323 10 C s
159 -2.325742 6 C s 277 1.919875 10 C py
393 1.823617 19 H s 373 -1.784646 17 H s
Vector 50 Occ=0.000000D+00 E= 3.754090D-02
MO Center= -5.8D-02, -6.6D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.192769 2 C s 159 -2.381276 6 C s
383 2.365573 18 H s 75 -2.024472 3 C pz
373 -1.987126 17 H s 333 -1.753890 13 H s
72 -1.543880 3 C s 101 1.471391 4 C s
132 -1.242859 5 C py 103 1.225907 4 C py
Vector 51 Occ=0.000000D+00 E= 4.842176D-02
MO Center= -8.2D-02, -2.2D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.092838 3 C s 343 -3.595390 14 H s
393 -3.441405 19 H s 130 -3.267770 5 C s
363 3.183805 16 H s 373 -2.768624 17 H s
333 2.720637 13 H s 133 -2.453002 5 C pz
307 2.106075 11 C pz 103 -2.028980 4 C py
Vector 52 Occ=0.000000D+00 E= 5.666714D-02
MO Center= 1.0D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.096008 14 H s 333 -4.241121 13 H s
132 -3.713492 5 C py 219 -3.011435 8 C py
101 2.735535 4 C s 103 2.723919 4 C py
393 -2.721721 19 H s 323 2.661052 12 H s
74 -2.212646 3 C py 353 -2.169094 15 H s
Vector 53 Occ=0.000000D+00 E= 6.017969D-02
MO Center= -9.2D-03, 3.6D-01, 9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.859615 3 C s 130 -4.546078 5 C s
343 3.191883 14 H s 393 -2.964620 19 H s
333 -2.393826 13 H s 104 -2.374958 4 C pz
323 2.225641 12 H s 73 2.163279 3 C px
373 2.026602 17 H s 103 2.013140 4 C py
Vector 54 Occ=0.000000D+00 E= 6.681966D-02
MO Center= 5.3D-01, -6.9D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.272729 3 C s 43 -8.123080 2 C s
130 -6.176839 5 C s 101 -5.801644 4 C s
159 5.717748 6 C s 74 3.619458 3 C py
161 2.407999 6 C py 275 2.235914 10 C s
73 -1.965245 3 C px 46 1.838177 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.111094D-02
MO Center= -8.2D-01, 4.7D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.611205 3 C s 130 -8.495983 5 C s
101 -3.533226 4 C s 43 -3.270650 2 C s
104 -2.858139 4 C pz 75 -2.738217 3 C pz
159 2.427240 6 C s 307 2.373693 11 C pz
393 -2.330846 19 H s 74 2.222156 3 C py
Vector 56 Occ=0.000000D+00 E= 8.434767D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.067188 2 C s 75 -10.946417 3 C pz
159 -9.434181 6 C s 133 -8.525851 5 C pz
73 6.930488 3 C px 101 6.127699 4 C s
343 -5.643156 14 H s 131 5.509154 5 C px
130 -4.981340 5 C s 161 -4.405325 6 C py
Vector 57 Occ=0.000000D+00 E= 8.664361D-02
MO Center= -5.7D-02, 9.9D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.926879 2 C s 159 -8.968346 6 C s
101 6.541995 4 C s 75 -5.605682 3 C pz
72 -4.749599 3 C s 74 -3.992531 3 C py
333 -3.934984 13 H s 132 -3.900091 5 C py
133 -3.520155 5 C pz 103 3.022490 4 C py
Vector 58 Occ=0.000000D+00 E= 9.591692D-02
MO Center= -2.7D-01, -8.9D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.830755 2 C s 219 6.585563 8 C py
306 -4.267682 11 C py 275 3.964302 10 C s
75 -3.741621 3 C pz 373 3.581702 17 H s
133 -3.438290 5 C pz 383 -3.238330 18 H s
393 -3.200533 19 H s 130 -2.965576 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010729D-01
MO Center= 3.7D-01, -3.9D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.584194 2 C s 219 5.215984 8 C py
159 -3.307211 6 C s 306 -3.039337 11 C py
275 3.010556 10 C s 131 2.905705 5 C px
343 -2.848389 14 H s 160 -2.829051 6 C px
133 -2.562982 5 C pz 75 -2.327148 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054715D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.111949 2 C s 75 -9.490206 3 C pz
159 -9.151531 6 C s 133 -7.439590 5 C pz
275 -7.419744 10 C s 393 -6.524715 19 H s
130 -6.196267 5 C s 73 5.732887 3 C px
162 5.168879 6 C pz 101 5.091321 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122900D-01
MO Center= 5.9D-01, 1.1D+00, -7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.999798 2 C s 72 -13.622996 3 C s
159 -12.560737 6 C s 132 -6.246770 5 C py
343 5.791875 14 H s 101 5.488023 4 C s
46 -4.676040 2 C pz 75 -4.588327 3 C pz
74 -4.284146 3 C py 161 -4.040595 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142532D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.840482 3 C s 275 8.848318 10 C s
307 6.264146 11 C pz 393 -6.218826 19 H s
130 -5.389466 5 C s 306 -4.781346 11 C py
305 -4.404571 11 C px 323 -3.774326 12 H s
75 -3.390753 3 C pz 74 3.001098 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188657D-01
MO Center= 4.0D-01, 5.9D-01, -7.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.166027 3 C s 130 -10.385048 5 C s
159 7.519383 6 C s 275 6.776831 10 C s
43 -6.298656 2 C s 101 -5.793629 4 C s
74 5.616536 3 C py 104 -3.878136 4 C pz
103 3.512107 4 C py 343 -3.366460 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260263D-01
MO Center= 5.5D-03, -1.7D+00, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.105238 3 C s 43 -14.533376 2 C s
130 -14.590932 5 C s 275 -12.322802 10 C s
159 11.977383 6 C s 219 -8.569581 8 C py
101 -7.278394 4 C s 162 5.853957 6 C pz
74 5.601549 3 C py 307 4.948399 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280377D-01
MO Center= -2.9D-01, -8.7D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.952142 2 C s 159 -9.513724 6 C s
72 -6.722265 3 C s 275 -5.452945 10 C s
101 5.220553 4 C s 75 -4.745285 3 C pz
219 4.388807 8 C py 73 4.224405 3 C px
306 -4.200141 11 C py 161 -3.827486 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314958D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.719941 3 C s 130 -6.450178 5 C s
43 4.622600 2 C s 323 -3.956615 12 H s
104 -3.787865 4 C pz 363 3.413882 16 H s
219 3.304889 8 C py 74 3.247375 3 C py
277 2.846412 10 C py 131 2.681654 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395828D-01
MO Center= -5.2D-02, -8.9D-01, 5.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.294565 16 H s 277 3.993900 10 C py
373 -3.446514 17 H s 275 2.913429 10 C s
305 -2.435266 11 C px 306 2.338757 11 C py
43 -2.297350 2 C s 162 2.096955 6 C pz
74 -2.057905 3 C py 383 -2.001923 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405819D-01
MO Center= -5.4D-01, -4.9D-01, 5.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.643242 3 C s 43 -13.192767 2 C s
159 11.748972 6 C s 101 -7.370642 4 C s
74 6.670965 3 C py 130 -6.311790 5 C s
75 5.576717 3 C pz 46 5.279458 2 C pz
161 4.283863 6 C py 220 4.259052 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.455082D-01
MO Center= -5.1D-01, 3.2D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.122327 2 C s 159 -10.492863 6 C s
132 -8.350987 5 C py 73 7.821046 3 C px
104 -7.604914 4 C pz 75 -7.330063 3 C pz
130 -7.237701 5 C s 46 -6.843086 2 C pz
323 6.138326 12 H s 101 6.083999 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492244D-01
MO Center= -2.9D-01, 2.4D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.776970 3 C s 130 -6.639407 5 C s
104 -5.506941 4 C pz 275 -4.956608 10 C s
323 4.940584 12 H s 103 -4.785513 4 C py
101 -4.654156 4 C s 159 4.543257 6 C s
102 4.147044 4 C px 393 -3.844798 19 H s
Vector 71 Occ=0.000000D+00 E= 1.505023D-01
MO Center= 4.9D-01, 1.3D+00, -6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.272405 2 C s 159 -9.482404 6 C s
103 8.877353 4 C py 333 -8.638601 13 H s
132 -8.573977 5 C py 75 -7.868037 3 C pz
101 7.526496 4 C s 130 -6.659630 5 C s
102 5.907371 4 C px 343 5.692064 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601780D-01
MO Center= 4.4D-02, 5.4D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.404404 14 H s 132 -7.170317 5 C py
72 -5.922867 3 C s 162 -5.823999 6 C pz
133 5.704554 5 C pz 220 4.559280 8 C pz
103 4.455493 4 C py 333 -3.773797 13 H s
43 3.313682 2 C s 353 -3.043763 15 H s
Vector 73 Occ=0.000000D+00 E= 1.639525D-01
MO Center= 5.0D-01, -9.0D-02, 7.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -17.944241 3 C s 43 17.111529 2 C s
159 -14.322594 6 C s 101 10.830436 4 C s
75 -10.348197 3 C pz 130 8.547484 5 C s
74 -5.664479 3 C py 133 -4.711191 5 C pz
219 -4.276660 8 C py 44 3.937799 2 C px
Vector 74 Occ=0.000000D+00 E= 1.642025D-01
MO Center= -4.8D-01, -1.2D+00, 5.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.284057 3 C s 130 -23.807506 5 C s
104 -10.963466 4 C pz 101 -9.676935 4 C s
393 -9.447657 19 H s 74 9.092263 3 C py
43 -7.506245 2 C s 159 7.291252 6 C s
102 7.236640 4 C px 323 5.889941 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708397D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.010002 3 C s 103 5.195347 4 C py
130 -5.059337 5 C s 43 -4.513031 2 C s
333 -4.358400 13 H s 306 3.832213 11 C py
343 3.504967 14 H s 307 3.391962 11 C pz
132 -3.174334 5 C py 45 2.931864 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809848D-01
MO Center= -4.4D-01, 5.4D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.432275 2 C s 130 -9.954199 5 C s
72 7.149043 3 C s 75 -6.912826 3 C pz
133 -6.279045 5 C pz 102 6.145246 4 C px
333 5.713931 13 H s 104 -5.341512 4 C pz
159 -5.307786 6 C s 103 -4.798126 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824344D-01
MO Center= 5.2D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.364721 5 C s 43 -18.081363 2 C s
104 14.770685 4 C pz 72 -13.705959 3 C s
75 11.908608 3 C pz 159 9.729587 6 C s
132 8.393062 5 C py 73 -7.717076 3 C px
102 -7.451188 4 C px 131 -6.433263 5 C px
Vector 78 Occ=0.000000D+00 E= 1.927828D-01
MO Center= 1.7D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.857930 2 C s 72 -17.145297 3 C s
159 -15.140155 6 C s 101 9.058056 4 C s
46 -6.052087 2 C pz 73 5.448760 3 C px
131 5.059333 5 C px 74 -4.562610 3 C py
104 -4.581932 4 C pz 130 4.300088 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977844D-01
MO Center= -8.3D-02, -1.6D-02, 9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.521159 2 C s 75 -10.610200 3 C pz
159 -10.571155 6 C s 73 10.136545 3 C px
130 -10.121840 5 C s 161 -7.973611 6 C py
131 7.440096 5 C px 306 -6.579043 11 C py
133 -6.436364 5 C pz 104 -5.626370 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024145D-01
MO Center= 2.5D-01, 9.4D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.494748 3 C s 130 -37.547008 5 C s
104 -16.963747 4 C pz 101 -13.942831 4 C s
74 11.130720 3 C py 102 9.872824 4 C px
159 9.841257 6 C s 43 -8.010034 2 C s
161 6.674417 6 C py 75 -5.672024 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072572D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.511858 3 C s 130 -31.568631 5 C s
133 -14.382931 5 C pz 219 13.582525 8 C py
74 12.661976 3 C py 75 -12.654439 3 C pz
162 10.520021 6 C pz 104 -10.386777 4 C pz
101 -9.947871 4 C s 275 9.354496 10 C s
Vector 82 Occ=0.000000D+00 E= 2.241005D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.230339 2 C s 159 -16.337180 6 C s
72 -11.664544 3 C s 132 -10.044317 5 C py
219 -8.622947 8 C py 104 -8.481487 4 C pz
46 -7.578603 2 C pz 162 6.165509 6 C pz
101 6.018383 4 C s 102 5.787206 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350297D-01
MO Center= 4.2D-01, -4.2D-01, 4.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.534336 3 C s 219 -12.508739 8 C py
275 -11.501090 10 C s 130 -9.186327 5 C s
73 6.907421 3 C px 220 -5.742751 8 C pz
104 -5.089072 4 C pz 75 -4.809333 3 C pz
213 4.435951 8 C s 217 4.302071 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411008D-01
MO Center= 3.9D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.099150 5 C s 72 47.460692 3 C s
104 -26.278869 4 C pz 75 -24.085119 3 C pz
43 18.933993 2 C s 102 18.452480 4 C px
133 -15.727519 5 C pz 132 -14.108390 5 C py
73 12.687300 3 C px 103 11.439017 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461063D-01
MO Center= 6.1D-02, -9.5D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.404567 3 C s 130 -14.624452 5 C s
101 -14.419586 4 C s 159 13.200556 6 C s
43 -12.185128 2 C s 275 11.265519 10 C s
74 9.854421 3 C py 219 8.512547 8 C py
75 7.420097 3 C pz 104 -7.368839 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519485D-01
MO Center= 4.7D-01, -6.1D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.255478 5 C s 72 -22.029028 3 C s
104 12.305938 4 C pz 75 11.758981 3 C pz
132 10.951065 5 C py 73 -10.828472 3 C px
219 10.234451 8 C py 43 -9.894404 2 C s
306 -6.944674 11 C py 133 6.875726 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.576552D-01
MO Center= 2.3D-01, 2.5D-01, 5.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.624277 3 C s 130 -18.564618 5 C s
104 -11.737313 4 C pz 219 10.715987 8 C py
306 -8.500904 11 C py 101 -7.554457 4 C s
74 7.408274 3 C py 393 -5.870090 19 H s
102 4.794115 4 C px 73 4.686339 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617453D-01
MO Center= 1.6D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.632218 2 C s 72 -44.306205 3 C s
159 -40.659451 6 C s 101 25.699821 4 C s
75 -20.334662 3 C pz 74 -16.242788 3 C py
161 -14.949964 6 C py 73 12.442107 3 C px
130 10.910135 5 C s 162 -10.729358 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670886D-01
MO Center= -3.5D-01, 1.3D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.151652 2 C s 159 -39.026091 6 C s
72 -25.932705 3 C s 75 -25.269247 3 C pz
101 22.446315 4 C s 132 -18.372938 5 C py
73 14.863326 3 C px 275 10.600209 10 C s
104 -9.772918 4 C pz 74 -9.402178 3 C py
Vector 90 Occ=0.000000D+00 E= 2.724856D-01
MO Center= -2.9D-01, 5.5D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.943762 3 C s 130 -15.320939 5 C s
43 -9.782282 2 C s 275 7.488141 10 C s
133 -7.357399 5 C pz 101 -7.314218 4 C s
307 7.155051 11 C pz 162 7.007131 6 C pz
159 6.939372 6 C s 74 5.487739 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771133D-01
MO Center= 7.6D-01, 7.3D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.694398 2 C s 159 -29.662607 6 C s
75 -23.070932 3 C pz 133 -16.372405 5 C pz
73 14.113546 3 C px 101 13.584520 4 C s
130 -13.539410 5 C s 104 -11.749943 4 C pz
131 10.202255 5 C px 161 -8.815040 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872896D-01
MO Center= -2.4D-02, -2.8D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.762388 3 C s 130 -24.953328 5 C s
275 -17.661823 10 C s 104 -13.999535 4 C pz
219 -10.097501 8 C py 102 8.829941 4 C px
132 -8.050983 5 C py 75 -7.151514 3 C pz
133 -6.428508 5 C pz 307 6.249282 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901754D-01
MO Center= -1.6D-01, 3.4D-01, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.875753 2 C s 130 -19.503050 5 C s
75 -15.061262 3 C pz 72 13.823032 3 C s
275 -13.433233 10 C s 132 -12.307455 5 C py
104 -11.947871 4 C pz 159 -10.414102 6 C s
73 9.262323 3 C px 102 7.548816 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935117D-01
MO Center= -3.0D-04, 7.5D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.312169 3 C pz 307 10.314878 11 C pz
219 -10.206861 8 C py 220 -10.182289 8 C pz
72 10.129414 3 C s 130 -8.545680 5 C s
133 -7.533579 5 C pz 73 5.959189 3 C px
162 5.928533 6 C pz 104 -5.599102 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045127D-01
MO Center= -4.1D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.363390 5 C s 43 -28.495644 2 C s
72 -26.552975 3 C s 104 25.674960 4 C pz
75 22.770868 3 C pz 132 21.420771 5 C py
159 16.759815 6 C s 102 -16.357130 4 C px
73 -13.636857 3 C px 46 9.604188 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135777D-01
MO Center= -3.0D-01, -1.3D+00, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.410986 3 C s 130 -12.270395 5 C s
43 -11.813535 2 C s 159 9.972800 6 C s
101 -8.435941 4 C s 74 7.289722 3 C py
275 5.611110 10 C s 161 4.944999 6 C py
160 -3.785808 6 C px 213 -3.678713 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231525D-01
MO Center= -5.4D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.826195 3 C s 130 -32.251122 5 C s
43 -21.901376 2 C s 159 20.219173 6 C s
101 -17.498836 4 C s 104 -14.619308 4 C pz
74 13.318796 3 C py 161 9.905965 6 C py
102 9.316651 4 C px 219 -6.577715 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290028D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.867564 3 C s 130 -32.342975 5 C s
43 17.328460 2 C s 104 -15.775588 4 C pz
133 -13.413609 5 C pz 75 -13.344392 3 C pz
74 12.677633 3 C py 102 9.914462 4 C px
73 8.230064 3 C px 188 8.013444 7 O s
Vector 99 Occ=0.000000D+00 E= 3.388993D-01
MO Center= 4.0D-01, -3.6D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.765775 5 C s 72 -7.888242 3 C s
246 -6.021109 9 O s 132 5.700895 5 C py
161 -5.711729 6 C py 104 5.454787 4 C pz
343 -5.364829 14 H s 101 5.241761 4 C s
126 5.102367 5 C s 219 5.107029 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486070D-01
MO Center= 4.4D-01, -3.8D-01, -8.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.279359 2 C s 159 -16.981342 6 C s
72 -16.568526 3 C s 74 -13.522758 3 C py
219 -11.711776 8 C py 132 -10.589958 5 C py
101 10.479848 4 C s 306 9.700356 11 C py
75 -6.292122 3 C pz 103 5.718005 4 C py
Vector 101 Occ=0.000000D+00 E= 3.576420D-01
MO Center= 5.9D-01, -2.2D-01, -2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.679478 2 C s 72 -20.271672 3 C s
159 -17.687579 6 C s 103 -11.670575 4 C py
75 -11.442660 3 C pz 101 10.558134 4 C s
161 -10.130068 6 C py 246 -8.422000 9 O s
130 7.798364 5 C s 393 -7.481231 19 H s
Vector 102 Occ=0.000000D+00 E= 3.596140D-01
MO Center= -4.4D-01, 7.9D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.086966 3 C s 130 -22.979264 5 C s
159 21.755478 6 C s 43 -19.089414 2 C s
74 18.325491 3 C py 101 -16.065324 4 C s
306 -10.320053 11 C py 104 -8.295979 4 C pz
275 7.786745 10 C s 393 -6.432635 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634189D-01
MO Center= 1.2D-01, 5.9D-03, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.061481 2 C s 130 -11.988450 5 C s
104 -9.424763 4 C pz 132 -7.932194 5 C py
159 -7.943807 6 C s 75 -7.579625 3 C pz
102 6.160581 4 C px 72 5.328274 3 C s
103 5.243916 4 C py 188 -4.618170 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662888D-01
MO Center= -4.0D-02, 1.6D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.953899 2 C s 159 -20.472475 6 C s
75 -12.518511 3 C pz 162 -9.912439 6 C pz
104 -9.598252 4 C pz 72 -9.026665 3 C s
101 8.240762 4 C s 130 -8.268313 5 C s
73 7.851779 3 C px 161 -7.834636 6 C py
Vector 105 Occ=0.000000D+00 E= 3.811679D-01
MO Center= 9.0D-02, 1.2D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.968019 5 C s 72 21.797201 3 C s
43 10.336889 2 C s 104 -8.964708 4 C pz
132 -8.155255 5 C py 74 7.925691 3 C py
75 -7.479912 3 C pz 188 7.197387 7 O s
14 -5.963567 1 O s 102 5.987543 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864304D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.003809 3 C s 130 -10.660482 5 C s
104 -5.691865 4 C pz 68 4.890608 3 C s
103 4.154416 4 C py 75 -3.798709 3 C pz
102 3.591279 4 C px 300 -3.413189 11 C s
275 -3.100579 10 C s 97 2.930524 4 C s
Vector 107 Occ=0.000000D+00 E= 3.927813D-01
MO Center= 3.3D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.536701 3 C s 159 23.204769 6 C s
43 -22.939604 2 C s 101 -16.130631 4 C s
130 -14.315067 5 C s 74 13.489856 3 C py
219 9.462626 8 C py 275 9.439348 10 C s
75 8.498775 3 C pz 306 -6.973690 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291487D-01
MO Center= -2.3D-01, -5.5D-01, -7.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.921977 5 C s 72 -12.118585 3 C s
75 11.921580 3 C pz 43 -10.685529 2 C s
104 8.213335 4 C pz 159 8.135354 6 C s
73 -7.285404 3 C px 133 6.630441 5 C pz
300 6.264158 11 C s 102 -5.374247 4 C px
Vector 109 Occ=0.000000D+00 E= 4.384246D-01
MO Center= -2.7D-02, -8.0D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.547303 2 C s 159 -7.614609 6 C s
72 -6.523210 3 C s 306 -4.775520 11 C py
39 -4.600702 2 C s 75 -4.513232 3 C pz
300 4.521945 11 C s 219 3.824984 8 C py
188 3.627598 7 O s 101 3.337341 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479850D-01
MO Center= 3.1D-01, -1.9D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.079340 2 C s 159 -28.165802 6 C s
75 -20.916657 3 C pz 101 15.181507 4 C s
72 -13.591444 3 C s 73 12.383292 3 C px
74 -10.205835 3 C py 188 8.893757 7 O s
132 -8.691592 5 C py 133 -8.348703 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606519D-01
MO Center= 4.2D-02, 1.2D+00, 3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.115903 5 C s 72 -12.013035 3 C s
75 7.557741 3 C pz 104 5.823071 4 C pz
132 4.699093 5 C py 213 4.598892 8 C s
73 -4.544870 3 C px 14 -4.456366 1 O s
43 -4.428180 2 C s 219 -4.278008 8 C py
Vector 112 Occ=0.000000D+00 E= 4.663574D-01
MO Center= 7.8D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.303401 2 C s 300 6.831221 11 C s
159 -5.993008 6 C s 188 5.357697 7 O s
155 -5.328496 6 C s 97 -4.529668 4 C s
162 4.522119 6 C pz 213 -4.085372 8 C s
130 -3.426113 5 C s 75 -3.190292 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802947D-01
MO Center= -5.0D-01, 9.6D-01, 7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.691317 3 C s 43 -15.869702 2 C s
159 13.086814 6 C s 130 -10.402773 5 C s
39 -7.457347 2 C s 101 -7.177098 4 C s
14 5.386296 1 O s 126 5.232012 5 C s
74 4.971883 3 C py 188 -4.966130 7 O s
Vector 114 Occ=0.000000D+00 E= 4.842841D-01
MO Center= 1.3D-01, 6.2D-01, -2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.229349 2 C s 219 -4.408728 8 C py
300 4.248291 11 C s 126 4.149222 5 C s
97 -3.982577 4 C s 75 -3.880859 3 C pz
159 -3.359372 6 C s 271 -3.328911 10 C s
275 -3.120642 10 C s 101 2.975746 4 C s
Vector 115 Occ=0.000000D+00 E= 5.044677D-01
MO Center= -2.3D-01, 9.8D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.618947 4 C s 75 12.451986 3 C pz
130 12.045023 5 C s 43 -9.745062 2 C s
126 -8.262991 5 C s 159 8.180262 6 C s
73 -7.881784 3 C px 132 7.307119 5 C py
300 6.953269 11 C s 72 -6.002441 3 C s
center of mass
--------------
x = 0.06235566 y = 0.06910096 z = 0.08824689
moments of inertia (a.u.)
------------------
2950.544095583396 382.896561904887 677.127497601860
382.896561904887 1630.463748611397 -893.026676718704
677.127497601860 -893.026676718704 2143.104193020085
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.630916 -2.674727 -2.674727 5.980371
1 0 1 0 -0.867941 -0.674595 -0.674595 0.481249
1 0 0 1 -1.522119 -1.911359 -1.911359 2.300599
2 2 0 0 -47.731281 -136.169450 -136.169450 224.607620
2 1 1 0 5.481131 98.575682 98.575682 -191.670233
2 1 0 1 -1.861153 181.267204 181.267204 -364.395562
2 0 2 0 -51.892521 -500.273826 -500.273826 948.655132
2 0 1 1 -6.295753 -239.338299 -239.338299 472.380844
2 0 0 2 -46.135831 -355.455709 -355.455709 664.775586
Line search:
step= 1.00 grad=-2.0D-06 hess= 2.2D-07 energy= -535.491389 mode=accept
new step= 1.00 predicted energy= -535.491389
--------
Step 34
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33739219 2.73745042 2.50939074
2 C 6.0000 -1.22331672 1.55714450 2.26056849
3 C 6.0000 -0.52188902 1.00471916 1.08898967
4 C 6.0000 0.08611788 1.84158855 0.14936511
5 C 6.0000 0.74076590 1.28049671 -0.92797038
6 C 6.0000 0.80900568 -0.10592563 -1.09913032
7 O 8.0000 1.50478844 -0.65081869 -2.14301077
8 C 6.0000 0.17795505 -0.95753710 -0.17538432
9 O 8.0000 0.17347368 -2.32052473 -0.20320794
10 C 6.0000 0.25396648 -3.04214318 -1.43766178
11 C 6.0000 -0.46978863 -0.37584757 0.91041946
12 H 1.0000 -1.66283198 0.79688069 2.93643913
13 H 1.0000 0.04020576 2.91236592 0.28289258
14 H 1.0000 1.23084732 1.91428137 -1.65840115
15 H 1.0000 1.87013822 0.05634663 -2.68356994
16 H 1.0000 0.01773075 -4.07016580 -1.17723153
17 H 1.0000 1.24727747 -2.98871139 -1.87313405
18 H 1.0000 -0.48040736 -2.67140661 -2.15389731
19 H 1.0000 -0.94214323 -1.03875362 1.62377520
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3762214933
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.9803707385 0.4812485103 2.3005991876
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28881E-07
Largest S eigenvalue : 8.43724E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.55D-06 6.03D-06 8.44D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1854.5
Time prior to 1st pass: 1854.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913893113 -1.12D+03 1.19D-06 7.26D-08 1859.5
d= 0,ls=0.0,diis 2 -535.4913892873 2.40D-08 7.99D-07 2.95D-07 1864.5
Total DFT energy = -535.491389287314
One electron energy = -1881.086623621838
Coulomb energy = 836.457161125376
Exchange-Corr. energy = -72.238148284106
Nuclear repulsion energy = 581.376221493253
Numeric. integr. density = 79.999990245989
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019334D+01
MO Center= -2.8D-01, 1.3D+00, 7.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.437837 3 C s 88 -0.355178 4 C s
60 0.350628 3 C s 89 -0.284483 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097664D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467121 7 O s 184 0.319997 7 O s
238 0.182277 9 O s 176 -0.158520 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070968D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469859 9 O s 242 0.325546 9 O s
180 -0.200593 7 O s 184 -0.163084 7 O s
213 0.158545 8 C s 234 -0.158665 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046817D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483220 1 O s 10 0.315305 1 O s
35 0.215128 2 C s 2 -0.164865 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780795D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221770 3 C s 296 0.216789 11 C s
93 0.209616 4 C s 122 0.198413 5 C s
151 0.173778 6 C s 209 0.172686 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804563D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260230 8 C s 93 0.236915 4 C s
122 0.202428 5 C s 267 0.192613 10 C s
296 -0.177388 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783965D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270748 3 C s 151 -0.249807 6 C s
122 -0.210526 5 C s 296 0.175926 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111571D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332471 10 C s 93 -0.170209 4 C s
151 0.156807 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672088D-01
MO Center= 6.9D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218298 11 C s 35 0.201494 2 C s
151 0.174372 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445809D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229585 4 C s 35 -0.188937 2 C s
122 -0.188112 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805174D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223927 2 C s 209 0.171713 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745922D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194295 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343013D-01
MO Center= -9.2D-02, 8.5D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121636 9 O py 38 0.120288 2 C pz
321 0.111026 12 H s 96 -0.109523 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088075D-01
MO Center= -1.4D-02, -5.1D-01, 6.2D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163222 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911768D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192146 3 C s 130 -0.154845 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815229D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181250 9 O px 268 0.180480 10 C px
243 0.156717 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594701D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139184 6 C s 299 0.137794 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501950D-01
MO Center= -1.1D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127262 7 O py 298 0.119716 11 C py
8 0.118564 1 O py 391 -0.115722 19 H s
10 0.114980 1 O s
Vector 29 Occ=2.000000D+00 E=-4.449379D-01
MO Center= 4.5D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140802 10 C py 268 0.126801 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342980D-01
MO Center= 4.7D-01, -3.6D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192584 7 O px 185 0.168398 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216358D-01
MO Center= -7.9D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190888 1 O py 72 -0.179329 3 C s
182 -0.164152 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065908D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219152 1 O px 36 0.188302 2 C px
11 0.182002 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957829D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194206 7 O py 186 0.159999 7 O py
96 -0.150943 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857531D-01
MO Center= 6.1D-03, 2.3D-01, 1.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183400 4 C py 66 -0.154456 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702980D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146641 7 O px 185 0.136232 7 O px
239 -0.132254 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437608D-01
MO Center= 1.2D-01, -6.2D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188869 9 O pz 245 0.175081 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.265245D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252776 9 O px 243 0.238880 9 O px
235 0.174097 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661221D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188967 5 C px 297 -0.178748 11 C px
127 0.167376 5 C px 301 -0.156355 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620218D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325164 1 O pz 13 0.302883 1 O pz
5 0.225144 1 O pz 43 0.204643 2 C s
7 -0.179919 1 O px 11 -0.167703 1 O px
322 -0.164624 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358876D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207390 9 O px 243 0.203648 9 O px
210 -0.162101 8 C px 214 -0.157450 8 C px
Vector 41 Occ=0.000000D+00 E=-6.739954D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274328 2 C px 156 0.208579 6 C px
11 -0.201592 1 O px 36 0.202373 2 C px
102 -0.188308 4 C px 7 -0.186195 1 O px
73 0.185100 3 C px 42 0.167045 2 C pz
152 0.156450 6 C px 158 0.153356 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.007282D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.529803 8 C py 305 -0.477126 11 C px
275 0.468020 10 C s 131 -0.428036 5 C px
220 0.426272 8 C pz 102 0.340638 4 C px
218 0.341894 8 C px 307 -0.315277 11 C pz
133 -0.304027 5 C pz 127 -0.280349 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471749D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718624 14 H s 275 -1.550770 10 C s
43 -1.096754 2 C s 353 1.088878 15 H s
133 1.073869 5 C pz 75 0.910935 3 C pz
131 -0.780560 5 C px 219 -0.694829 8 C py
383 0.573114 18 H s 132 -0.566870 5 C py
Vector 44 Occ=0.000000D+00 E=-3.144722D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.218761 10 C s 43 1.845773 2 C s
393 -1.614759 19 H s 383 -1.487241 18 H s
363 -1.387210 16 H s 130 -1.380220 5 C s
343 1.125081 14 H s 75 -1.076347 3 C pz
306 -1.052376 11 C py 307 1.047650 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.507120D-03
MO Center= -3.4D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.506245 3 C s 343 -2.391593 14 H s
43 2.347992 2 C s 133 -2.060598 5 C pz
393 -1.998728 19 H s 323 -1.957330 12 H s
75 -1.690147 3 C pz 130 -1.417168 5 C s
306 -1.377971 11 C py 131 1.353916 5 C px
Vector 46 Occ=0.000000D+00 E= 1.493347D-02
MO Center= -4.2D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.260309 5 C s 275 2.233813 10 C s
333 -2.210988 13 H s 393 2.087269 19 H s
43 -1.898233 2 C s 343 -1.677325 14 H s
72 -1.628791 3 C s 306 1.558834 11 C py
103 1.476395 4 C py 383 -1.241612 18 H s
Vector 47 Occ=0.000000D+00 E= 2.313480D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.498058 3 C s 130 -2.407392 5 C s
383 -2.384563 18 H s 363 2.168889 16 H s
275 -1.724104 10 C s 373 1.547262 17 H s
219 -1.221341 8 C py 75 -1.154430 3 C pz
102 0.954651 4 C px 104 -0.900582 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730828D-02
MO Center= -3.0D-01, -1.5D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.522271 3 C s 130 -5.296394 5 C s
323 2.876664 12 H s 43 -2.459288 2 C s
104 -2.458155 4 C pz 101 -2.186918 4 C s
162 1.824327 6 C pz 393 -1.798698 19 H s
74 1.420203 3 C py 159 1.405893 6 C s
Vector 49 Occ=0.000000D+00 E= 2.924311D-02
MO Center= 1.7D-01, -9.0D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.107315 5 C s 43 2.980309 2 C s
363 2.970910 16 H s 333 -2.719594 13 H s
103 2.698037 4 C py 275 2.605480 10 C s
159 -2.326490 6 C s 277 1.920039 10 C py
393 1.824269 19 H s 373 -1.784950 17 H s
Vector 50 Occ=0.000000D+00 E= 3.754053D-02
MO Center= -5.8D-02, -6.6D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.192746 2 C s 159 -2.381239 6 C s
383 2.365632 18 H s 75 -2.024454 3 C pz
373 -1.987077 17 H s 333 -1.753803 13 H s
72 -1.543797 3 C s 101 1.471376 4 C s
132 -1.242811 5 C py 103 1.225831 4 C py
Vector 51 Occ=0.000000D+00 E= 4.842225D-02
MO Center= -8.2D-02, -2.2D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.092870 3 C s 343 -3.596072 14 H s
393 -3.441145 19 H s 130 -3.267746 5 C s
363 3.183772 16 H s 373 -2.768581 17 H s
333 2.721456 13 H s 133 -2.453311 5 C pz
307 2.105963 11 C pz 103 -2.029516 4 C py
Vector 52 Occ=0.000000D+00 E= 5.666660D-02
MO Center= 1.0D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.095297 14 H s 333 -4.240636 13 H s
132 -3.713348 5 C py 219 -3.011650 8 C py
101 2.736060 4 C s 103 2.723416 4 C py
393 -2.721774 19 H s 323 2.660957 12 H s
74 -2.212925 3 C py 353 -2.168886 15 H s
Vector 53 Occ=0.000000D+00 E= 6.017965D-02
MO Center= -9.3D-03, 3.6D-01, 9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.859501 3 C s 130 -4.545925 5 C s
343 3.192187 14 H s 393 -2.965029 19 H s
333 -2.394086 13 H s 104 -2.374947 4 C pz
323 2.226012 12 H s 73 2.163185 3 C px
373 2.026311 17 H s 103 2.013256 4 C py
Vector 54 Occ=0.000000D+00 E= 6.681811D-02
MO Center= 5.3D-01, -6.9D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.269183 3 C s 43 -8.121671 2 C s
130 -6.174193 5 C s 101 -5.800262 4 C s
159 5.716728 6 C s 74 3.618481 3 C py
161 2.407799 6 C py 275 2.235600 10 C s
73 -1.965744 3 C px 46 1.837852 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.111047D-02
MO Center= -8.2D-01, 4.7D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.613790 3 C s 130 -8.497655 5 C s
101 -3.534613 4 C s 43 -3.272573 2 C s
104 -2.858541 4 C pz 75 -2.737983 3 C pz
159 2.428586 6 C s 307 2.374004 11 C pz
393 -2.331183 19 H s 74 2.222943 3 C py
Vector 56 Occ=0.000000D+00 E= 8.434468D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.071246 2 C s 75 -10.948153 3 C pz
159 -9.436924 6 C s 133 -8.527010 5 C pz
73 6.931331 3 C px 101 6.129681 4 C s
343 -5.642823 14 H s 131 5.509663 5 C px
130 -4.981971 5 C s 161 -4.405464 6 C py
Vector 57 Occ=0.000000D+00 E= 8.664276D-02
MO Center= -5.8D-02, 9.9D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.921725 2 C s 159 -8.965520 6 C s
101 6.540130 4 C s 75 -5.601825 3 C pz
72 -4.750556 3 C s 74 -3.992054 3 C py
333 -3.935279 13 H s 132 -3.899113 5 C py
133 -3.517305 5 C pz 103 3.022335 4 C py
Vector 58 Occ=0.000000D+00 E= 9.591750D-02
MO Center= -2.7D-01, -8.9D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.829375 2 C s 219 6.585646 8 C py
306 -4.267529 11 C py 275 3.964424 10 C s
75 -3.740969 3 C pz 373 3.581745 17 H s
133 -3.437861 5 C pz 383 -3.238454 18 H s
393 -3.200319 19 H s 130 -2.965364 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010720D-01
MO Center= 3.7D-01, -3.9D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.580846 2 C s 219 5.216309 8 C py
159 -3.304897 6 C s 306 -3.038915 11 C py
275 3.011133 10 C s 131 2.905286 5 C px
343 -2.848359 14 H s 160 -2.829057 6 C px
133 -2.562010 5 C pz 75 -2.325503 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054708D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.108981 2 C s 75 -9.489116 3 C pz
159 -9.149305 6 C s 133 -7.439521 5 C pz
275 -7.419368 10 C s 393 -6.524416 19 H s
130 -6.196182 5 C s 73 5.732147 3 C px
162 5.169000 6 C pz 101 5.090002 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122882D-01
MO Center= 5.9D-01, 1.1D+00, -7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.001986 2 C s 72 -13.622461 3 C s
159 -12.562131 6 C s 132 -6.247452 5 C py
343 5.791509 14 H s 101 5.488729 4 C s
46 -4.676389 2 C pz 75 -4.589866 3 C pz
74 -4.284016 3 C py 161 -4.040885 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142545D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.838716 3 C s 275 8.848591 10 C s
307 6.264349 11 C pz 393 -6.219018 19 H s
130 -5.389573 5 C s 306 -4.781558 11 C py
305 -4.404647 11 C px 323 -3.774120 12 H s
75 -3.392167 3 C pz 74 3.000420 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188651D-01
MO Center= 4.0D-01, 5.9D-01, -7.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.163567 3 C s 130 -10.384303 5 C s
159 7.517790 6 C s 275 6.777122 10 C s
43 -6.296802 2 C s 101 -5.792751 4 C s
74 5.615649 3 C py 104 -3.878161 4 C pz
103 3.511965 4 C py 343 -3.365706 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260270D-01
MO Center= 5.5D-03, -1.7D+00, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.107721 3 C s 43 -14.536327 2 C s
130 -14.591436 5 C s 275 -12.322276 10 C s
159 11.979479 6 C s 219 -8.569954 8 C py
101 -7.279597 4 C s 162 5.854524 6 C pz
74 5.602197 3 C py 307 4.948374 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280378D-01
MO Center= -2.9D-01, -8.7D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.948925 2 C s 159 -9.511600 6 C s
72 -6.719165 3 C s 275 -5.453754 10 C s
101 5.219308 4 C s 75 -4.744798 3 C pz
219 4.387855 8 C py 73 4.224332 3 C px
306 -4.199957 11 C py 161 -3.826776 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314956D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.722035 3 C s 130 -6.451689 5 C s
43 4.623124 2 C s 323 -3.957223 12 H s
104 -3.788372 4 C pz 363 3.414257 16 H s
219 3.304948 8 C py 74 3.247975 3 C py
277 2.846422 10 C py 131 2.681893 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395828D-01
MO Center= -5.2D-02, -8.9D-01, 5.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.293998 16 H s 277 3.993282 10 C py
373 -3.446563 17 H s 275 2.913043 10 C s
305 -2.436053 11 C px 306 2.338063 11 C py
43 -2.296505 2 C s 162 2.097070 6 C pz
74 -2.057615 3 C py 383 -2.001740 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405816D-01
MO Center= -5.4D-01, -4.9D-01, 5.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.643116 3 C s 43 -13.190044 2 C s
159 11.747201 6 C s 101 -7.369358 4 C s
74 6.670684 3 C py 130 -6.313295 5 C s
75 5.575230 3 C pz 46 5.278089 2 C pz
161 4.284006 6 C py 220 4.258565 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.455084D-01
MO Center= -5.1D-01, 3.2D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.128192 2 C s 159 -10.497649 6 C s
132 -8.352571 5 C py 73 7.821888 3 C px
104 -7.603762 4 C pz 75 -7.332455 3 C pz
130 -7.234955 5 C s 46 -6.844046 2 C pz
323 6.137723 12 H s 101 6.087702 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492246D-01
MO Center= -2.9D-01, 2.4D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.775568 3 C s 130 -6.643057 5 C s
104 -5.510041 4 C pz 275 -4.959216 10 C s
323 4.940858 12 H s 103 -4.781208 4 C py
101 -4.649501 4 C s 159 4.537171 6 C s
102 4.149924 4 C px 393 -3.844734 19 H s
Vector 71 Occ=0.000000D+00 E= 1.505004D-01
MO Center= 4.9D-01, 1.3D+00, -6.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.274076 2 C s 159 -9.484527 6 C s
103 8.879534 4 C py 333 -8.640277 13 H s
132 -8.574973 5 C py 75 -7.868297 3 C pz
101 7.528579 4 C s 130 -6.656925 5 C s
102 5.905736 4 C px 343 5.692307 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601771D-01
MO Center= 4.4D-02, 5.4D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.404734 14 H s 132 -7.168595 5 C py
72 -5.922807 3 C s 162 -5.825565 6 C pz
133 5.706650 5 C pz 220 4.560206 8 C pz
103 4.454948 4 C py 333 -3.773270 13 H s
43 3.309141 2 C s 353 -3.044091 15 H s
Vector 73 Occ=0.000000D+00 E= 1.639523D-01
MO Center= 5.0D-01, -8.9D-02, 7.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -17.979325 3 C s 43 17.122214 2 C s
159 -14.332477 6 C s 101 10.842329 4 C s
75 -10.344673 3 C pz 130 8.573611 5 C s
74 -5.675111 3 C py 133 -4.707531 5 C pz
219 -4.278009 8 C py 44 3.937757 2 C px
Vector 74 Occ=0.000000D+00 E= 1.642031D-01
MO Center= -4.8D-01, -1.2D+00, 5.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.263642 3 C s 130 -23.797444 5 C s
104 -10.960142 4 C pz 101 -9.665366 4 C s
393 -9.451296 19 H s 74 9.085629 3 C py
43 -7.489261 2 C s 159 7.276367 6 C s
102 7.237880 4 C px 323 5.892801 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708397D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.010130 3 C s 103 5.195244 4 C py
130 -5.059483 5 C s 43 -4.513543 2 C s
333 -4.358262 13 H s 306 3.832326 11 C py
343 3.505247 14 H s 307 3.392175 11 C pz
132 -3.174471 5 C py 45 2.932024 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809847D-01
MO Center= -4.4D-01, 5.4D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.420347 2 C s 130 -9.947323 5 C s
72 7.147586 3 C s 75 -6.906691 3 C pz
133 -6.276403 5 C pz 102 6.142509 4 C px
333 5.714569 13 H s 104 -5.335268 4 C pz
159 -5.300501 6 C s 103 -4.799300 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824340D-01
MO Center= 5.2D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.369326 5 C s 43 -18.089851 2 C s
104 14.773593 4 C pz 72 -13.707714 3 C s
75 11.912505 3 C pz 159 9.733784 6 C s
132 8.394208 5 C py 73 -7.718580 3 C px
102 -7.454043 4 C px 131 -6.434265 5 C px
Vector 78 Occ=0.000000D+00 E= 1.927815D-01
MO Center= 1.7D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.853729 2 C s 72 -17.141190 3 C s
159 -15.137241 6 C s 101 9.055911 4 C s
46 -6.051060 2 C pz 73 5.447493 3 C px
131 5.058634 5 C px 74 -4.561412 3 C py
104 -4.581423 4 C pz 130 4.298521 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977843D-01
MO Center= -8.3D-02, -1.6D-02, 9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.523371 2 C s 75 -10.609968 3 C pz
159 -10.572546 6 C s 73 10.136770 3 C px
130 -10.119582 5 C s 161 -7.974181 6 C py
131 7.440050 5 C px 306 -6.579494 11 C py
133 -6.436148 5 C pz 104 -5.625849 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024145D-01
MO Center= 2.5D-01, 9.4D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.495694 3 C s 130 -37.548997 5 C s
104 -16.965018 4 C pz 101 -13.942520 4 C s
74 11.131092 3 C py 102 9.873691 4 C px
159 9.839858 6 C s 43 -8.007551 2 C s
161 6.673806 6 C py 75 -5.673551 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072552D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.511497 3 C s 130 -31.566674 5 C s
133 -14.381591 5 C pz 219 13.582230 8 C py
74 12.662102 3 C py 75 -12.652645 3 C pz
162 10.519676 6 C pz 104 -10.384822 4 C pz
101 -9.948841 4 C s 275 9.354700 10 C s
Vector 82 Occ=0.000000D+00 E= 2.241006D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.231275 2 C s 159 -16.337970 6 C s
72 -11.668966 3 C s 132 -10.043651 5 C py
219 -8.621234 8 C py 104 -8.480106 4 C pz
46 -7.578833 2 C pz 162 6.165093 6 C pz
101 6.019006 4 C s 102 5.786420 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350298D-01
MO Center= 4.2D-01, -4.2D-01, 4.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.529377 3 C s 219 -12.509699 8 C py
275 -11.501518 10 C s 130 -9.182648 5 C s
73 6.907527 3 C px 220 -5.742693 8 C pz
104 -5.087553 4 C pz 75 -4.808844 3 C pz
213 4.435726 8 C s 217 4.302325 8 C s
Vector 84 Occ=0.000000D+00 E= 2.410987D-01
MO Center= 4.0D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.094666 5 C s 72 47.454850 3 C s
104 -26.276661 4 C pz 75 -24.086785 3 C pz
43 18.937184 2 C s 102 18.450716 4 C px
133 -15.728663 5 C pz 132 -14.108294 5 C py
73 12.688866 3 C px 103 11.439383 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461063D-01
MO Center= 6.0D-02, -9.5D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.415240 3 C s 130 -14.634665 5 C s
101 -14.420848 4 C s 159 13.200335 6 C s
43 -12.182608 2 C s 275 11.265341 10 C s
74 9.856466 3 C py 219 8.512935 8 C py
75 7.415582 3 C pz 104 -7.374180 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519461D-01
MO Center= 4.7D-01, -6.1D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.252106 5 C s 72 -22.029246 3 C s
104 12.302935 4 C pz 75 11.754338 3 C pz
132 10.950672 5 C py 73 -10.824211 3 C px
219 10.237413 8 C py 43 -9.885800 2 C s
306 -6.947062 11 C py 133 6.872464 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.576526D-01
MO Center= 2.3D-01, 2.5D-01, 5.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.626515 3 C s 130 -18.572603 5 C s
104 -11.741999 4 C pz 219 10.713493 8 C py
306 -8.499028 11 C py 101 -7.550647 4 C s
74 7.406273 3 C py 393 -5.869461 19 H s
102 4.796393 4 C px 73 4.692720 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617447D-01
MO Center= 1.6D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.637038 2 C s 72 -44.310255 3 C s
159 -40.663256 6 C s 101 25.702153 4 C s
75 -20.336705 3 C pz 74 -16.244251 3 C py
161 -14.950802 6 C py 73 12.443104 3 C px
130 10.911164 5 C s 162 -10.729392 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670893D-01
MO Center= -3.5D-01, 1.3D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.149726 2 C s 159 -39.024608 6 C s
72 -25.928568 3 C s 75 -25.269790 3 C pz
101 22.445478 4 C s 132 -18.373094 5 C py
73 14.863500 3 C px 275 10.600232 10 C s
104 -9.773207 4 C pz 74 -9.401380 3 C py
Vector 90 Occ=0.000000D+00 E= 2.724863D-01
MO Center= -2.9D-01, 5.5D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.943733 3 C s 130 -15.321690 5 C s
43 -9.779021 2 C s 275 7.485486 10 C s
133 -7.360663 5 C pz 101 -7.312839 4 C s
307 7.154123 11 C pz 162 7.007377 6 C pz
159 6.936466 6 C s 74 5.486412 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771109D-01
MO Center= 7.6D-01, 7.3D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.693456 2 C s 159 -29.661115 6 C s
75 -23.071013 3 C pz 133 -16.372840 5 C pz
73 14.113639 3 C px 101 13.583510 4 C s
130 -13.542807 5 C s 104 -11.751564 4 C pz
131 10.202427 5 C px 161 -8.814261 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872892D-01
MO Center= -2.4D-02, -2.8D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.765991 3 C s 130 -24.957929 5 C s
275 -17.665057 10 C s 104 -14.002646 4 C pz
219 -10.100534 8 C py 102 8.831919 4 C px
132 -8.053884 5 C py 75 -7.155551 3 C pz
133 -6.429957 5 C pz 307 6.251834 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901760D-01
MO Center= -1.6D-01, 3.4D-01, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.872245 2 C s 130 -19.500458 5 C s
75 -15.059873 3 C pz 72 13.821879 3 C s
275 -13.430625 10 C s 132 -12.305404 5 C py
104 -11.946223 4 C pz 159 -10.412589 6 C s
73 9.261655 3 C px 102 7.547666 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935106D-01
MO Center= -5.9D-04, 7.5D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.306333 3 C pz 307 10.312343 11 C pz
219 -10.204218 8 C py 220 -10.179992 8 C pz
72 10.121667 3 C s 130 -8.536777 5 C s
133 -7.530162 5 C pz 73 5.955896 3 C px
162 5.927190 6 C pz 104 -5.593685 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045122D-01
MO Center= -4.1D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.366306 5 C s 43 -28.496508 2 C s
72 -26.555999 3 C s 104 25.676733 4 C pz
75 22.772060 3 C pz 132 21.421237 5 C py
159 16.760239 6 C s 102 -16.358308 4 C px
73 -13.637505 3 C px 46 9.604520 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135792D-01
MO Center= -3.0D-01, -1.3D+00, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.411185 3 C s 130 -12.268808 5 C s
43 -11.816732 2 C s 159 9.975170 6 C s
101 -8.436544 4 C s 74 7.289909 3 C py
275 5.611472 10 C s 161 4.945187 6 C py
160 -3.785455 6 C px 213 -3.678553 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231536D-01
MO Center= -5.4D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.821388 3 C s 130 -32.245593 5 C s
43 -21.904653 2 C s 159 20.221060 6 C s
101 -17.498599 4 C s 104 -14.616200 4 C pz
74 13.317613 3 C py 161 9.905818 6 C py
102 9.314709 4 C px 219 -6.576440 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290025D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.868559 3 C s 130 -32.342955 5 C s
43 17.326790 2 C s 104 -15.775568 4 C pz
133 -13.413454 5 C pz 75 -13.343795 3 C pz
74 12.677393 3 C py 102 9.914402 4 C px
73 8.229768 3 C px 188 8.013959 7 O s
Vector 99 Occ=0.000000D+00 E= 3.388991D-01
MO Center= 4.0D-01, -3.5D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.770273 5 C s 72 -7.895441 3 C s
246 -6.020745 9 O s 132 5.701193 5 C py
161 -5.712816 6 C py 104 5.456745 4 C pz
343 -5.364580 14 H s 101 5.243866 4 C s
126 5.102976 5 C s 219 5.107623 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486062D-01
MO Center= 4.4D-01, -3.8D-01, -8.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.277654 2 C s 159 -16.981259 6 C s
72 -16.574497 3 C s 74 -13.524888 3 C py
219 -11.711817 8 C py 132 -10.588960 5 C py
101 10.481025 4 C s 306 9.702024 11 C py
75 -6.290173 3 C pz 103 5.718998 4 C py
Vector 101 Occ=0.000000D+00 E= 3.576406D-01
MO Center= 5.9D-01, -2.2D-01, -2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.675571 2 C s 72 -20.265478 3 C s
159 -17.683923 6 C s 103 -11.669386 4 C py
75 -11.441970 3 C pz 101 10.556221 4 C s
161 -10.128997 6 C py 246 -8.421579 9 O s
130 7.795419 5 C s 393 -7.481338 19 H s
Vector 102 Occ=0.000000D+00 E= 3.596138D-01
MO Center= -4.4D-01, 7.8D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.088284 3 C s 130 -22.977161 5 C s
159 21.759613 6 C s 43 -19.095691 2 C s
74 18.326094 3 C py 101 -16.067251 4 C s
306 -10.318881 11 C py 104 -8.293829 4 C pz
275 7.788427 10 C s 393 -6.431677 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634178D-01
MO Center= 1.2D-01, 6.2D-03, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.070920 2 C s 130 -11.995313 5 C s
104 -9.429945 4 C pz 132 -7.933651 5 C py
159 -7.947707 6 C s 75 -7.582624 3 C pz
102 6.163645 4 C px 72 5.331611 3 C s
103 5.240403 4 C py 188 -4.622529 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662864D-01
MO Center= -4.0D-02, 1.6D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.947853 2 C s 159 -20.470434 6 C s
75 -12.515056 3 C pz 162 -9.910768 6 C pz
104 -9.592756 4 C pz 72 -9.034046 3 C s
101 8.240095 4 C s 130 -8.259144 5 C s
73 7.849866 3 C px 161 -7.834940 6 C py
Vector 105 Occ=0.000000D+00 E= 3.811676D-01
MO Center= 9.0D-02, 1.2D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.970615 5 C s 72 21.797999 3 C s
43 10.341085 2 C s 104 -8.966710 4 C pz
132 -8.156434 5 C py 74 7.926032 3 C py
75 -7.482172 3 C pz 188 7.196512 7 O s
14 -5.963417 1 O s 102 5.988735 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864301D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.005962 3 C s 130 -10.662565 5 C s
104 -5.693451 4 C pz 68 4.890650 3 C s
103 4.153589 4 C py 75 -3.799026 3 C pz
102 3.592201 4 C px 300 -3.413637 11 C s
275 -3.099765 10 C s 97 2.930691 4 C s
Vector 107 Occ=0.000000D+00 E= 3.927806D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.533691 3 C s 159 23.202076 6 C s
43 -22.936259 2 C s 101 -16.129107 4 C s
130 -14.314212 5 C s 74 13.489061 3 C py
219 9.462589 8 C py 275 9.439150 10 C s
75 8.497643 3 C pz 306 -6.973686 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291495D-01
MO Center= -2.3D-01, -5.5D-01, -7.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.922445 5 C s 72 -12.117030 3 C s
75 11.923627 3 C pz 43 -10.689257 2 C s
104 8.214181 4 C pz 159 8.138267 6 C s
73 -7.286640 3 C px 133 6.631197 5 C pz
300 6.263685 11 C s 102 -5.374766 4 C px
Vector 109 Occ=0.000000D+00 E= 4.384259D-01
MO Center= -2.7D-02, -8.0D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.551594 2 C s 159 -7.618238 6 C s
72 -6.527104 3 C s 306 -4.775133 11 C py
39 -4.600464 2 C s 75 -4.515158 3 C pz
300 4.522482 11 C s 219 3.824484 8 C py
188 3.628799 7 O s 101 3.339578 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479826D-01
MO Center= 3.1D-01, -1.9D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.078501 2 C s 159 -28.165505 6 C s
75 -20.915072 3 C pz 101 15.181990 4 C s
72 -13.594575 3 C s 73 12.382282 3 C px
74 -10.206564 3 C py 188 8.893101 7 O s
132 -8.691250 5 C py 133 -8.347856 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606508D-01
MO Center= 4.3D-02, 1.2D+00, 3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.116865 5 C s 72 -12.011967 3 C s
75 7.559458 3 C pz 104 5.823848 4 C pz
132 4.699729 5 C py 213 4.599814 8 C s
73 -4.545925 3 C px 14 -4.456216 1 O s
43 -4.431556 2 C s 219 -4.277930 8 C py
Vector 112 Occ=0.000000D+00 E= 4.663557D-01
MO Center= 7.8D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.303667 2 C s 300 6.830818 11 C s
159 -5.993069 6 C s 188 5.357025 7 O s
155 -5.328121 6 C s 97 -4.529736 4 C s
162 4.521435 6 C pz 213 -4.084073 8 C s
130 -3.425443 5 C s 75 -3.190218 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802950D-01
MO Center= -5.0D-01, 9.6D-01, 7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.690095 3 C s 43 -15.868085 2 C s
159 13.085505 6 C s 130 -10.403260 5 C s
39 -7.457291 2 C s 101 -7.176732 4 C s
14 5.386484 1 O s 126 5.232001 5 C s
74 4.971276 3 C py 188 -4.965914 7 O s
Vector 114 Occ=0.000000D+00 E= 4.842804D-01
MO Center= 1.3D-01, 6.2D-01, -2.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.229776 2 C s 219 -4.409461 8 C py
300 4.247908 11 C s 126 4.150872 5 C s
97 -3.984624 4 C s 75 -3.882728 3 C pz
159 -3.359440 6 C s 271 -3.328257 10 C s
275 -3.120710 10 C s 101 2.975633 4 C s
Vector 115 Occ=0.000000D+00 E= 5.044656D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.618361 4 C s 75 12.451887 3 C pz
130 12.043090 5 C s 43 -9.746168 2 C s
126 -8.261835 5 C s 159 8.181392 6 C s
73 -7.881658 3 C px 132 7.306942 5 C py
300 6.954281 11 C s 72 -5.999124 3 C s
center of mass
--------------
x = 0.06235566 y = 0.06910096 z = 0.08824689
moments of inertia (a.u.)
------------------
2950.544095583396 382.896561904887 677.127497601860
382.896561904887 1630.463748611397 -893.026676718704
677.127497601860 -893.026676718704 2143.104193020085
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.630643 -2.674864 -2.674864 5.980371
1 0 1 0 -0.867985 -0.674617 -0.674617 0.481249
1 0 0 1 -1.521777 -1.911188 -1.911188 2.300599
2 2 0 0 -47.731304 -136.169462 -136.169462 224.607620
2 1 1 0 5.480716 98.575475 98.575475 -191.670233
2 1 0 1 -1.861317 181.267123 181.267123 -364.395562
2 0 2 0 -51.891398 -500.273265 -500.273265 948.655132
2 0 1 1 -6.295165 -239.338005 -239.338005 472.380844
2 0 0 2 -46.135534 -355.455560 -355.455560 664.775586
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.527305 5.173031 4.742061 0.000011 0.000005 0.000007
2 C -2.311733 2.942576 4.271855 0.000016 -0.000018 0.000007
3 C -0.986227 1.898644 2.057892 -0.000146 0.000007 -0.000098
4 C 0.162739 3.480098 0.282259 -0.000026 0.000022 -0.000031
5 C 1.399845 2.419788 -1.753610 0.000092 -0.000010 0.000074
6 C 1.528799 -0.200170 -2.077055 -0.000619 0.000016 -0.000371
7 O 2.843638 -1.229869 -4.049703 0.000017 0.000014 -0.000019
8 C 0.336286 -1.809483 -0.331428 0.001823 -0.000029 0.000405
9 O 0.327818 -4.385156 -0.384007 -0.003164 0.000049 -0.000396
10 C 0.479927 -5.748817 -2.716787 0.001516 -0.000033 0.000121
11 C -0.887772 -0.710249 1.720443 0.000450 -0.000023 0.000284
12 H -3.142297 1.505886 5.549065 -0.000017 0.000007 -0.000004
13 H 0.075978 5.503574 0.534589 -0.000014 -0.000001 -0.000001
14 H 2.325964 3.617467 -3.133924 0.000027 -0.000010 0.000009
15 H 3.534049 0.106480 -5.071212 -0.000072 0.000006 -0.000039
16 H 0.033506 -7.691498 -2.224645 0.000226 -0.000038 0.000056
17 H 2.357013 -5.647846 -3.539710 -0.000061 0.000181 -0.000113
18 H -0.907838 -5.048226 -4.070276 -0.000131 -0.000147 0.000062
19 H -1.780393 -1.962960 3.068490 0.000072 -0.000000 0.000047
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.33 |
----------------------------------------
| WALL | 0.01 | 15.41 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 34 -535.49138929 -1.7D-06 0.00081 0.00013 0.00329 0.01237 2165.6
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 1.21163 0.00000
2 Stretch 2 3 1.47301 0.00000
3 Stretch 2 12 1.10814 0.00000
4 Stretch 3 4 1.39747 -0.00000
5 Stretch 3 11 1.39304 -0.00000
6 Stretch 4 5 1.37987 -0.00000
7 Stretch 4 13 1.08005 -0.00000
8 Stretch 5 6 1.39861 0.00000
9 Stretch 5 14 1.08415 0.00000
10 Stretch 6 7 1.36774 0.00001
11 Stretch 6 8 1.40598 0.00000
12 Stretch 7 15 0.96217 -0.00000
13 Stretch 8 9 1.36328 -0.00000
14 Stretch 8 11 1.39173 0.00001
15 Stretch 9 10 1.43216 -0.00000
16 Stretch 10 16 1.08649 -0.00000
17 Stretch 10 17 1.08589 -0.00000
18 Stretch 10 18 1.09075 -0.00000
19 Stretch 11 19 1.08233 -0.00000
20 Bend 1 2 3 124.99497 -0.00000
21 Bend 1 2 12 120.38044 -0.00000
22 Bend 2 3 4 121.15626 0.00000
23 Bend 2 3 11 119.43505 -0.00000
24 Bend 3 2 12 114.62458 0.00001
25 Bend 3 4 5 119.20032 -0.00001
26 Bend 3 4 13 119.47776 -0.00000
27 Bend 3 11 8 122.11606 0.00001
28 Bend 3 11 19 120.41008 -0.00000
29 Bend 4 3 11 119.40776 0.00000
30 Bend 4 5 6 121.45154 0.00001
31 Bend 4 5 14 120.18336 0.00000
32 Bend 5 4 13 121.32083 0.00001
33 Bend 5 6 7 120.87314 -0.00002
34 Bend 5 6 8 119.87601 -0.00000
35 Bend 6 5 14 118.35852 -0.00001
36 Bend 6 7 15 109.21693 -0.00001
37 Bend 6 8 9 126.41605 0.00006
38 Bend 6 8 11 117.92574 -0.00001
39 Bend 7 6 8 119.23955 0.00002
40 Bend 8 9 10 121.41049 0.00007
41 Bend 8 11 19 117.47374 -0.00000
42 Bend 9 8 11 115.61146 -0.00005
43 Bend 9 10 16 104.94684 -0.00002
44 Bend 9 10 17 111.85663 -0.00000
45 Bend 9 10 18 110.90959 0.00002
46 Bend 16 10 17 109.97293 -0.00000
47 Bend 16 10 18 109.42704 0.00001
48 Bend 17 10 18 109.62207 -0.00001
49 Torsion 1 2 3 4 0.14014 0.00000
50 Torsion 1 2 3 11 -179.50708 -0.00001
51 Torsion 2 3 4 5 179.53313 -0.00001
52 Torsion 2 3 4 13 -0.09114 -0.00001
53 Torsion 2 3 11 8 -179.97451 -0.00000
54 Torsion 2 3 11 19 0.15742 -0.00000
55 Torsion 3 4 5 6 -0.01893 0.00002
56 Torsion 3 4 5 14 -179.07069 -0.00001
57 Torsion 3 11 8 6 0.89931 0.00000
58 Torsion 3 11 8 9 178.57335 0.00007
59 Torsion 4 3 2 12 -179.83322 0.00000
60 Torsion 4 3 11 8 0.37204 -0.00002
61 Torsion 4 3 11 19 -179.49604 -0.00002
62 Torsion 4 5 6 7 -177.45119 -0.00006
63 Torsion 4 5 6 8 1.31624 -0.00004
64 Torsion 5 4 3 11 -0.81955 0.00001
65 Torsion 5 6 7 15 -1.55613 -0.00003
66 Torsion 5 6 8 9 -179.11333 -0.00005
67 Torsion 5 6 8 11 -1.71989 0.00003
68 Torsion 6 5 4 13 179.59819 0.00002
69 Torsion 6 8 9 10 -29.84188 0.00081
70 Torsion 6 8 11 19 -179.22892 -0.00000
71 Torsion 7 6 5 14 1.61735 -0.00003
72 Torsion 7 6 8 9 -0.32573 -0.00003
73 Torsion 7 6 8 11 177.06771 0.00005
74 Torsion 8 6 5 14 -179.61522 -0.00001
75 Torsion 8 6 7 15 179.66870 -0.00005
76 Torsion 8 9 10 16 -168.27931 -0.00024
77 Torsion 8 9 10 17 72.51151 -0.00022
78 Torsion 8 9 10 18 -50.21161 -0.00022
79 Torsion 9 8 11 19 -1.55488 0.00007
80 Torsion 10 9 8 11 152.71207 0.00073
81 Torsion 11 3 2 12 0.51956 -0.00002
82 Torsion 11 3 4 13 179.55617 0.00001
83 Torsion 13 4 5 14 0.54643 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.1D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28985E-07
Largest S eigenvalue : 8.43767E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.57D-06 6.02D-06 8.44D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1882.3
Time prior to 1st pass: 1882.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913778755 -1.12D+03 5.26D-05 7.38D-05 1887.2
d= 0,ls=0.0,diis 2 -535.4913908995 -1.30D-05 3.35D-06 5.53D-07 1892.2
d= 0,ls=0.0,diis 3 -535.4913910255 -1.26D-07 9.58D-07 1.18D-07 1897.2
Total DFT energy = -535.491391025532
One electron energy = -1881.103517223432
Coulomb energy = 836.465709730005
Exchange-Corr. energy = -72.238233560271
Nuclear repulsion energy = 581.384650028167
Numeric. integr. density = 79.999989995159
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019334D+01
MO Center= -2.8D-01, 1.3D+00, 7.1D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.437606 3 C s 88 -0.355465 4 C s
60 0.350443 3 C s 89 -0.284712 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097666D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467035 7 O s 184 0.319961 7 O s
238 0.182438 9 O s 176 -0.158493 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070976D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469784 9 O s 242 0.325524 9 O s
180 -0.200776 7 O s 184 -0.163207 7 O s
213 0.158622 8 C s 234 -0.158643 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046792D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483207 1 O s 10 0.315300 1 O s
35 0.215137 2 C s 2 -0.164862 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780804D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221760 3 C s 296 0.216775 11 C s
93 0.209609 4 C s 122 0.198423 5 C s
151 0.173784 6 C s 209 0.172694 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804579D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260037 8 C s 93 0.236844 4 C s
122 0.202821 5 C s 267 0.192607 10 C s
296 -0.177708 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783970D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270873 3 C s 151 -0.249876 6 C s
122 -0.210145 5 C s 296 0.175622 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111686D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332578 10 C s 93 -0.170205 4 C s
151 0.156770 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672042D-01
MO Center= 6.9D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218310 11 C s 35 0.201471 2 C s
151 0.174344 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445812D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229595 4 C s 35 -0.188939 2 C s
122 -0.188097 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805179D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223895 2 C s 209 0.171645 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745904D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194672 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342973D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121652 9 O py 38 0.120336 2 C pz
321 0.111041 12 H s 96 -0.109542 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088016D-01
MO Center= -1.5D-02, -5.1D-01, 6.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163201 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911750D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191864 3 C s 130 -0.154659 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815521D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181286 9 O px 268 0.180605 10 C px
243 0.156734 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594651D-01
MO Center= -3.6D-02, 6.8D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139203 6 C s 299 0.137852 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501586D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127720 7 O py 8 0.119002 1 O py
298 0.119563 11 C py 10 0.115362 1 O s
391 -0.115498 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449578D-01
MO Center= 4.3D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140959 10 C py
Vector 30 Occ=2.000000D+00 E=-4.342351D-01
MO Center= 4.8D-01, -3.7D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193162 7 O px 185 0.168888 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216406D-01
MO Center= -8.2D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191307 1 O py 72 -0.180052 3 C s
182 -0.164307 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065795D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219201 1 O px 36 0.188482 2 C px
11 0.182051 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957910D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194153 7 O py 186 0.159924 7 O py
96 -0.150980 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857321D-01
MO Center= 6.6D-03, 2.3D-01, 1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183457 4 C py 66 -0.154494 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703609D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146584 7 O px 185 0.136195 7 O px
239 -0.132207 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437232D-01
MO Center= 1.2D-01, -6.3D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188981 9 O pz 245 0.175237 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.265872D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252772 9 O px 243 0.238847 9 O px
235 0.174090 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661184D-01
MO Center= 7.4D-02, 4.8D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188997 5 C px 297 -0.178820 11 C px
127 0.167372 5 C px 301 -0.156390 11 C px
Vector 39 Occ=2.000000D+00 E=-2.619992D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325266 1 O pz 13 0.302982 1 O pz
5 0.225216 1 O pz 43 0.204768 2 C s
7 -0.179903 1 O px 11 -0.167692 1 O px
322 -0.164664 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358606D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207444 9 O px 243 0.203698 9 O px
210 -0.162073 8 C px 214 -0.157526 8 C px
Vector 41 Occ=0.000000D+00 E=-6.739088D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274373 2 C px 156 0.208451 6 C px
11 -0.201654 1 O px 36 0.202421 2 C px
102 -0.188700 4 C px 7 -0.186253 1 O px
73 0.184152 3 C px 42 0.166941 2 C pz
152 0.156470 6 C px 158 0.153510 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.006554D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.527610 8 C py 305 -0.476705 11 C px
275 0.465192 10 C s 131 -0.433104 5 C px
220 0.428322 8 C pz 218 0.340667 8 C px
102 0.338048 4 C px 307 -0.316163 11 C pz
133 -0.296891 5 C pz 127 -0.280560 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472833D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.717694 14 H s 275 -1.560359 10 C s
43 -1.099921 2 C s 353 1.088874 15 H s
133 1.074055 5 C pz 75 0.910946 3 C pz
131 -0.778181 5 C px 219 -0.699876 8 C py
383 0.576547 18 H s 132 -0.568146 5 C py
Vector 44 Occ=0.000000D+00 E=-3.141516D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.225152 10 C s 43 1.851643 2 C s
393 -1.613983 19 H s 383 -1.486755 18 H s
363 -1.387688 16 H s 130 -1.375824 5 C s
343 1.130336 14 H s 75 -1.076048 3 C pz
306 -1.053665 11 C py 307 1.046550 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.506954D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.499485 3 C s 343 -2.391153 14 H s
43 2.348750 2 C s 133 -2.057178 5 C pz
393 -2.000984 19 H s 323 -1.958539 12 H s
75 -1.687774 3 C pz 130 -1.410966 5 C s
306 -1.382795 11 C py 131 1.351233 5 C px
Vector 46 Occ=0.000000D+00 E= 1.495069D-02
MO Center= -2.0D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.264754 5 C s 275 2.238950 10 C s
333 -2.213099 13 H s 393 2.085732 19 H s
43 -1.895929 2 C s 343 -1.674487 14 H s
72 -1.635165 3 C s 306 1.557395 11 C py
103 1.476212 4 C py 383 -1.240603 18 H s
Vector 47 Occ=0.000000D+00 E= 2.312404D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.467838 3 C s 130 -2.376625 5 C s
383 -2.386987 18 H s 363 2.153758 16 H s
275 -1.712508 10 C s 373 1.555582 17 H s
219 -1.209711 8 C py 75 -1.137564 3 C pz
102 0.942930 4 C px 104 -0.886790 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730452D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.537674 3 C s 130 -5.299463 5 C s
323 2.870463 12 H s 43 -2.464864 2 C s
104 -2.455142 4 C pz 101 -2.190305 4 C s
162 1.833384 6 C pz 393 -1.786791 19 H s
74 1.419515 3 C py 159 1.402022 6 C s
Vector 49 Occ=0.000000D+00 E= 2.919820D-02
MO Center= 1.6D-01, -9.2D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.092817 5 C s 363 2.990565 16 H s
43 2.964240 2 C s 333 -2.714641 13 H s
103 2.694657 4 C py 275 2.618464 10 C s
159 -2.312150 6 C s 277 1.933808 10 C py
393 1.830160 19 H s 373 -1.798612 17 H s
Vector 50 Occ=0.000000D+00 E= 3.754063D-02
MO Center= -5.0D-02, -6.7D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.151102 2 C s 159 -2.351221 6 C s
383 2.361595 18 H s 75 -2.018565 3 C pz
373 -2.005623 17 H s 333 -1.730025 13 H s
72 -1.497877 3 C s 101 1.446486 4 C s
132 -1.229347 5 C py 103 1.209975 4 C py
Vector 51 Occ=0.000000D+00 E= 4.837163D-02
MO Center= -8.7D-02, -2.0D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.125147 3 C s 343 -3.622640 14 H s
393 -3.431392 19 H s 130 -3.247818 5 C s
363 3.191547 16 H s 333 2.752856 13 H s
373 -2.755302 17 H s 133 -2.446594 5 C pz
307 2.100673 11 C pz 103 -2.050105 4 C py
Vector 52 Occ=0.000000D+00 E= 5.669437D-02
MO Center= 1.0D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.095677 14 H s 333 -4.244708 13 H s
132 -3.731428 5 C py 219 -3.014050 8 C py
101 2.746610 4 C s 393 -2.747679 19 H s
103 2.729383 4 C py 323 2.674856 12 H s
74 -2.215596 3 C py 353 -2.177190 15 H s
Vector 53 Occ=0.000000D+00 E= 6.014286D-02
MO Center= -1.6D-02, 3.6D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.865921 3 C s 130 -4.561266 5 C s
343 3.162470 14 H s 393 -2.967032 19 H s
104 -2.388539 4 C pz 333 -2.379749 13 H s
323 2.223061 12 H s 73 2.187599 3 C px
373 2.025088 17 H s 103 2.002901 4 C py
Vector 54 Occ=0.000000D+00 E= 6.680098D-02
MO Center= 5.3D-01, -8.0D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.378860 3 C s 43 -8.146986 2 C s
130 -6.227878 5 C s 101 -5.814153 4 C s
159 5.731352 6 C s 74 3.626368 3 C py
161 2.394446 6 C py 275 2.220655 10 C s
73 -1.944279 3 C px 46 1.840031 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.116543D-02
MO Center= -8.2D-01, 5.4D-02, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.544182 3 C s 130 -8.446284 5 C s
101 -3.503366 4 C s 43 -3.215635 2 C s
104 -2.849102 4 C pz 75 -2.737891 3 C pz
159 2.380854 6 C s 307 2.351882 11 C pz
393 -2.316025 19 H s 102 2.218700 4 C px
Vector 56 Occ=0.000000D+00 E= 8.432478D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.261419 2 C s 75 -11.027226 3 C pz
159 -9.564332 6 C s 133 -8.557569 5 C pz
73 6.973707 3 C px 101 6.210098 4 C s
343 -5.646754 14 H s 131 5.531058 5 C px
130 -4.992412 5 C s 161 -4.416933 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663353D-02
MO Center= -7.0D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.826277 2 C s 159 -8.905584 6 C s
101 6.488260 4 C s 75 -5.543107 3 C pz
72 -4.742212 3 C s 74 -3.975614 3 C py
333 -3.939349 13 H s 132 -3.872124 5 C py
133 -3.462486 5 C pz 103 3.019007 4 C py
Vector 58 Occ=0.000000D+00 E= 9.586161D-02
MO Center= -2.7D-01, -9.0D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.759715 2 C s 219 6.541803 8 C py
306 -4.256712 11 C py 275 3.925057 10 C s
75 -3.725451 3 C pz 373 3.574031 17 H s
133 -3.429632 5 C pz 383 -3.242823 18 H s
393 -3.208801 19 H s 130 -2.961644 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010847D-01
MO Center= 3.7D-01, -3.9D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.652731 2 C s 219 5.267107 8 C py
159 -3.341197 6 C s 306 -3.086297 11 C py
275 3.033030 10 C s 131 2.898292 5 C px
343 -2.845537 14 H s 160 -2.817387 6 C px
133 -2.555350 5 C pz 75 -2.335624 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055625D-01
MO Center= -1.3D-01, -6.3D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.159391 2 C s 75 -9.559101 3 C pz
159 -9.179323 6 C s 275 -7.516179 10 C s
133 -7.472900 5 C pz 393 -6.539700 19 H s
130 -6.327240 5 C s 73 5.782201 3 C px
162 5.186764 6 C pz 101 5.097424 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122845D-01
MO Center= 5.9D-01, 1.1D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.013616 2 C s 72 -13.536410 3 C s
159 -12.530555 6 C s 132 -6.235137 5 C py
343 5.784418 14 H s 101 5.477879 4 C s
46 -4.647170 2 C pz 75 -4.637844 3 C pz
74 -4.256654 3 C py 161 -4.042175 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142458D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.922813 3 C s 275 8.894268 10 C s
307 6.241402 11 C pz 393 -6.181765 19 H s
130 -5.326407 5 C s 306 -4.764769 11 C py
305 -4.390409 11 C px 323 -3.796520 12 H s
75 -3.307506 3 C pz 74 3.038240 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188427D-01
MO Center= 4.0D-01, 6.0D-01, -9.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.036196 3 C s 130 -10.239945 5 C s
159 7.533252 6 C s 275 6.934500 10 C s
43 -6.363987 2 C s 101 -5.808949 4 C s
74 5.591465 3 C py 104 -3.813482 4 C pz
103 3.513796 4 C py 343 -3.357351 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260086D-01
MO Center= -1.7D-03, -1.7D+00, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.314238 3 C s 43 -14.899950 2 C s
130 -14.530842 5 C s 159 12.206195 6 C s
275 -12.185837 10 C s 219 -8.627883 8 C py
101 -7.399040 4 C s 162 5.873563 6 C pz
74 5.616848 3 C py 307 4.877970 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280513D-01
MO Center= -2.8D-01, -8.8D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.715817 2 C s 159 -9.309703 6 C s
72 -6.347936 3 C s 275 -5.496222 10 C s
101 5.074649 4 C s 75 -4.710851 3 C pz
219 4.330954 8 C py 73 4.192582 3 C px
306 -4.195371 11 C py 161 -3.734241 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314907D-01
MO Center= -2.2D-01, 3.2D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.016547 3 C s 130 -6.597977 5 C s
43 4.517668 2 C s 323 -3.964467 12 H s
104 -3.833877 4 C pz 363 3.400127 16 H s
74 3.296837 3 C py 219 3.204417 8 C py
277 2.786892 10 C py 131 2.708427 5 C px
Vector 67 Occ=0.000000D+00 E= 1.396003D-01
MO Center= -5.6D-02, -9.2D-01, 3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.395019 16 H s 277 4.039050 10 C py
373 -3.442675 17 H s 275 2.843510 10 C s
305 -2.399624 11 C px 306 2.356096 11 C py
74 -2.228513 3 C py 162 2.159977 6 C pz
383 -2.071722 18 H s 43 -2.029756 2 C s
Vector 68 Occ=0.000000D+00 E= 1.405654D-01
MO Center= -5.4D-01, -4.8D-01, 6.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.541298 3 C s 43 -13.098275 2 C s
159 11.618355 6 C s 101 -7.333939 4 C s
74 6.570375 3 C py 130 -6.288818 5 C s
75 5.548614 3 C pz 46 5.218587 2 C pz
220 4.289426 8 C pz 161 4.248130 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455128D-01
MO Center= -5.2D-01, 3.0D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.217792 2 C s 159 -10.533407 6 C s
132 -8.337030 5 C py 73 7.829543 3 C px
104 -7.652782 4 C pz 75 -7.390784 3 C pz
130 -7.324400 5 C s 46 -6.886408 2 C pz
323 6.164746 12 H s 101 6.093077 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492261D-01
MO Center= -3.0D-01, 2.7D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.772089 3 C s 130 -6.445577 5 C s
104 -5.374839 4 C pz 103 -4.976177 4 C py
323 4.949512 12 H s 275 -4.879559 10 C s
101 -4.799294 4 C s 159 4.727841 6 C s
43 -4.029823 2 C s 102 4.029816 4 C px
Vector 71 Occ=0.000000D+00 E= 1.505421D-01
MO Center= 5.0D-01, 1.3D+00, -8.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.130141 2 C s 159 -9.351987 6 C s
103 8.807702 4 C py 132 -8.533536 5 C py
333 -8.566426 13 H s 75 -7.826805 3 C pz
101 7.407352 4 C s 130 -6.781771 5 C s
102 5.965068 4 C px 343 5.714481 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601825D-01
MO Center= 3.5D-02, 5.3D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.416037 14 H s 132 -7.185188 5 C py
162 -5.770300 6 C pz 133 5.703252 5 C pz
72 -5.432207 3 C s 220 4.617215 8 C pz
103 4.455776 4 C py 333 -3.756998 13 H s
393 -3.082284 19 H s 43 3.059548 2 C s
Vector 73 Occ=0.000000D+00 E= 1.638818D-01
MO Center= 4.4D-01, -3.0D-01, 3.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.444910 2 C s 159 -12.789328 6 C s
72 -12.572101 3 C s 75 -10.858554 3 C pz
101 8.986221 4 C s 133 -5.167050 5 C pz
307 4.624543 11 C pz 130 4.434057 5 C s
393 -4.355020 19 H s 219 -4.063539 8 C py
Vector 74 Occ=0.000000D+00 E= 1.642531D-01
MO Center= -4.1D-01, -9.6D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.024701 3 C s 130 -24.923632 5 C s
101 -11.391483 4 C s 104 -11.251715 4 C pz
43 -10.314593 2 C s 74 9.926936 3 C py
159 9.613563 6 C s 393 -8.803218 19 H s
102 6.856366 4 C px 323 5.431858 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708044D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.255640 3 C s 130 -5.248480 5 C s
103 5.194603 4 C py 43 -4.489964 2 C s
333 -4.338302 13 H s 306 3.831504 11 C py
343 3.468886 14 H s 307 3.393612 11 C pz
132 -3.179694 5 C py 45 2.929704 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810122D-01
MO Center= -4.3D-01, 5.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.025557 2 C s 130 -9.568857 5 C s
72 6.933263 3 C s 75 -6.653819 3 C pz
133 -6.209964 5 C pz 102 5.984217 4 C px
333 5.789314 13 H s 159 -5.071851 6 C s
104 -5.025711 4 C pz 103 -4.899249 4 C py
Vector 77 Occ=0.000000D+00 E= 1.822847D-01
MO Center= 5.0D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.550168 5 C s 43 -18.455172 2 C s
104 14.846026 4 C pz 72 -13.788285 3 C s
75 12.140344 3 C pz 159 9.924856 6 C s
132 8.380306 5 C py 73 -7.729141 3 C px
102 -7.606871 4 C px 131 -6.431947 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928348D-01
MO Center= 1.7D-01, 1.7D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.923372 2 C s 72 -17.403993 3 C s
159 -15.201930 6 C s 101 9.127403 4 C s
46 -6.095094 2 C pz 73 5.409181 3 C px
131 5.019534 5 C px 74 -4.663539 3 C py
104 -4.547910 4 C pz 130 4.419608 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977721D-01
MO Center= -8.0D-02, -3.6D-02, 9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.453091 2 C s 75 -10.639267 3 C pz
130 -10.659144 5 C s 159 -10.448570 6 C s
73 10.191360 3 C px 161 -7.829414 6 C py
131 7.492038 5 C px 133 -6.477700 5 C pz
306 -6.508755 11 C py 104 -5.906564 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023199D-01
MO Center= 2.5D-01, 1.1D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.168221 3 C s 130 -37.004239 5 C s
104 -16.758771 4 C pz 101 -13.924296 4 C s
74 10.920639 3 C py 159 9.998923 6 C s
102 9.756762 4 C px 43 -8.362938 2 C s
161 6.822743 6 C py 132 -5.618130 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072413D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.856406 3 C s 130 -31.777197 5 C s
133 -14.410100 5 C pz 219 13.609840 8 C py
74 12.731938 3 C py 75 -12.680511 3 C pz
162 10.531488 6 C pz 104 -10.466683 4 C pz
101 -10.050094 4 C s 275 9.352059 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242474D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.065386 2 C s 159 -16.249878 6 C s
72 -11.820500 3 C s 132 -9.959278 5 C py
219 -8.560134 8 C py 104 -8.350100 4 C pz
46 -7.536863 2 C pz 162 6.173149 6 C pz
101 5.962795 4 C s 102 5.714006 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350672D-01
MO Center= 4.2D-01, -4.2D-01, -2.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.423743 3 C s 219 -12.567151 8 C py
275 -11.584590 10 C s 130 -9.129794 5 C s
73 6.945532 3 C px 220 -5.760403 8 C pz
104 -5.075175 4 C pz 75 -4.850709 3 C pz
213 4.429432 8 C s 217 4.297636 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411603D-01
MO Center= 4.2D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.968497 5 C s 72 47.354542 3 C s
104 -26.217902 4 C pz 75 -24.058306 3 C pz
43 18.963848 2 C s 102 18.391320 4 C px
133 -15.703575 5 C pz 132 -14.075618 5 C py
73 12.678214 3 C px 103 11.439236 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460660D-01
MO Center= 5.8D-02, -9.1D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.472296 3 C s 130 -14.527364 5 C s
101 -14.432566 4 C s 159 13.307732 6 C s
43 -12.331183 2 C s 275 11.174404 10 C s
74 9.886876 3 C py 219 8.532555 8 C py
75 7.460020 3 C pz 104 -7.310611 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.518919D-01
MO Center= 4.7D-01, -7.2D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.721293 5 C s 72 22.535457 3 C s
104 -12.524181 4 C pz 75 -11.774630 3 C pz
132 -11.022712 5 C py 73 10.797665 3 C px
219 -10.094108 8 C py 43 9.847065 2 C s
133 -6.861957 5 C pz 306 6.825552 11 C py
Vector 87 Occ=0.000000D+00 E= 2.577111D-01
MO Center= 2.3D-01, 2.5D-01, 6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.701162 3 C s 130 -18.806726 5 C s
104 -11.929130 4 C pz 219 10.712416 8 C py
306 -8.548135 11 C py 101 -7.514755 4 C s
74 7.394503 3 C py 393 -5.878230 19 H s
102 4.909597 4 C px 73 4.774877 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617653D-01
MO Center= 1.5D-01, 6.9D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.502643 2 C s 72 -44.312286 3 C s
159 -40.521433 6 C s 101 25.625579 4 C s
75 -20.259790 3 C pz 74 -16.211117 3 C py
161 -14.872629 6 C py 73 12.397866 3 C px
130 10.847144 5 C s 162 -10.787512 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670966D-01
MO Center= -3.5D-01, 1.3D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.403288 2 C s 159 -39.143149 6 C s
72 -25.832120 3 C s 75 -25.449647 3 C pz
101 22.423253 4 C s 132 -18.391360 5 C py
73 14.947889 3 C px 275 10.668332 10 C s
104 -9.909224 4 C pz 74 -9.373640 3 C py
Vector 90 Occ=0.000000D+00 E= 2.724699D-01
MO Center= -2.9D-01, 5.7D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.140263 3 C s 130 -15.588320 5 C s
43 -9.493104 2 C s 133 -7.463309 5 C pz
275 7.439069 10 C s 101 -7.293667 4 C s
307 7.116123 11 C pz 162 6.908944 6 C pz
159 6.759600 6 C s 74 5.478670 3 C py
Vector 91 Occ=0.000000D+00 E= 2.770912D-01
MO Center= 7.5D-01, 6.7D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.524162 2 C s 159 -29.569043 6 C s
75 -22.878164 3 C pz 133 -16.212137 5 C pz
73 13.978373 3 C px 101 13.568277 4 C s
130 -13.224864 5 C s 104 -11.524532 4 C pz
131 10.115815 5 C px 72 -8.875021 3 C s
Vector 92 Occ=0.000000D+00 E= 2.873170D-01
MO Center= -1.7D-02, -2.6D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.561478 3 C s 130 -24.641680 5 C s
275 -17.656261 10 C s 104 -13.821750 4 C pz
219 -10.135180 8 C py 102 8.720586 4 C px
132 -7.908666 5 C py 75 -7.042956 3 C pz
133 -6.439155 5 C pz 307 6.174103 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901750D-01
MO Center= -1.7D-01, 3.3D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.902709 2 C s 130 -19.442691 5 C s
75 -15.014262 3 C pz 72 13.723295 3 C s
275 -13.431295 10 C s 132 -12.286333 5 C py
104 -11.870664 4 C pz 159 -10.420945 6 C s
73 9.220053 3 C px 102 7.500665 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935796D-01
MO Center= 1.0D-02, 7.4D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.587585 3 C pz 307 10.369436 11 C pz
72 10.271852 3 C s 219 -10.242203 8 C py
220 -10.290803 8 C pz 130 -8.861650 5 C s
133 -7.649907 5 C pz 73 6.120361 3 C px
162 5.937085 6 C pz 104 -5.777704 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045297D-01
MO Center= -4.5D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.292704 5 C s 43 -28.365781 2 C s
72 -26.555918 3 C s 104 25.605396 4 C pz
75 22.694679 3 C pz 132 21.373018 5 C py
159 16.679087 6 C s 102 -16.309161 4 C px
73 -13.565800 3 C px 46 9.585882 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136070D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.358728 3 C s 130 -12.107043 5 C s
43 -11.936324 2 C s 159 10.031241 6 C s
101 -8.465810 4 C s 74 7.291890 3 C py
275 5.612813 10 C s 161 4.929978 6 C py
160 -3.778122 6 C px 213 -3.703131 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231615D-01
MO Center= -5.0D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.892838 3 C s 130 -32.185435 5 C s
43 -21.965681 2 C s 159 20.240350 6 C s
101 -17.505541 4 C s 104 -14.611715 4 C pz
74 13.289587 3 C py 161 9.919303 6 C py
102 9.318461 4 C px 219 -6.590162 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291172D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.778342 3 C s 130 -32.344400 5 C s
43 17.595485 2 C s 104 -15.793795 4 C pz
75 -13.466985 3 C pz 133 -13.482812 5 C pz
74 12.604303 3 C py 102 9.927350 4 C px
73 8.293784 3 C px 131 8.000776 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388828D-01
MO Center= 4.0D-01, -5.7D-04, 9.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.063240 5 C s 72 8.251637 3 C s
246 6.036250 9 O s 132 -5.744707 5 C py
161 5.732052 6 C py 104 -5.625831 4 C pz
101 -5.326694 4 C s 343 5.352628 14 H s
126 -5.117723 5 C s 219 -5.111868 8 C py
Vector 100 Occ=0.000000D+00 E= 3.487071D-01
MO Center= 4.3D-01, -3.8D-01, -7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.211036 2 C s 159 -16.883551 6 C s
72 -16.522394 3 C s 74 -13.505264 3 C py
219 -11.703482 8 C py 132 -10.537931 5 C py
101 10.481219 4 C s 306 9.725888 11 C py
75 -6.265122 3 C pz 103 5.752321 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575748D-01
MO Center= 6.0D-01, -2.4D-01, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.536974 2 C s 72 -21.623010 3 C s
159 -18.523139 6 C s 75 -11.676459 3 C pz
103 -11.374322 4 C py 101 11.153734 4 C s
161 -10.244815 6 C py 246 -8.357943 9 O s
130 8.312899 5 C s 73 7.460988 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596583D-01
MO Center= -4.4D-01, 6.6D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.580571 3 C s 130 -22.570839 5 C s
159 21.420770 6 C s 43 -18.784277 2 C s
74 18.172726 3 C py 101 -15.831531 4 C s
306 -10.540730 11 C py 104 -8.184088 4 C pz
275 7.705546 10 C s 393 -6.680586 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634311D-01
MO Center= 1.2D-01, 1.6D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.703732 2 C s 130 -12.183167 5 C s
104 -9.427494 4 C pz 132 -7.949948 5 C py
159 -7.620202 6 C s 75 -7.384158 3 C pz
102 6.170484 4 C px 72 5.736241 3 C s
103 5.384866 4 C py 188 -4.706745 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662604D-01
MO Center= -3.7D-02, 1.5D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.972679 2 C s 159 -20.464636 6 C s
75 -12.542573 3 C pz 162 -9.937009 6 C pz
104 -9.604070 4 C pz 72 -9.045889 3 C s
130 -8.306313 5 C s 101 8.224079 4 C s
73 7.868650 3 C px 161 -7.829287 6 C py
Vector 105 Occ=0.000000D+00 E= 3.810622D-01
MO Center= 9.1D-02, 1.3D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.847898 5 C s 72 21.611647 3 C s
43 10.409831 2 C s 104 -8.886377 4 C pz
132 -8.144259 5 C py 74 7.899551 3 C py
75 -7.455506 3 C pz 188 7.164287 7 O s
14 -5.975862 1 O s 102 5.948237 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864071D-01
MO Center= -2.8D-01, 2.2D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.510523 3 C s 130 -10.953988 5 C s
104 -5.786384 4 C pz 68 4.911634 3 C s
103 4.239732 4 C py 75 -3.771788 3 C pz
102 3.649784 4 C px 300 -3.453813 11 C s
275 -3.050520 10 C s 97 2.940743 4 C s
Vector 107 Occ=0.000000D+00 E= 3.926193D-01
MO Center= 3.2D-01, -3.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.586076 3 C s 159 23.106156 6 C s
43 -22.817247 2 C s 101 -16.070121 4 C s
130 -14.325741 5 C s 74 13.477761 3 C py
219 9.417249 8 C py 275 9.381075 10 C s
75 8.460494 3 C pz 306 -6.968445 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291894D-01
MO Center= -2.3D-01, -5.3D-01, 4.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.905594 5 C s 72 -12.168379 3 C s
75 11.884881 3 C pz 43 -10.562142 2 C s
104 8.179473 4 C pz 159 8.072506 6 C s
73 -7.259004 3 C px 133 6.610384 5 C pz
300 6.324509 11 C s 102 -5.349338 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382422D-01
MO Center= -2.2D-02, -8.0D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.885294 2 C s 159 -7.891776 6 C s
72 -6.538491 3 C s 75 -4.809408 3 C pz
306 -4.712649 11 C py 39 -4.604704 2 C s
300 4.395636 11 C s 219 3.824346 8 C py
188 3.690391 7 O s 101 3.465433 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478656D-01
MO Center= 3.1D-01, -2.2D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.801350 2 C s 159 -27.969838 6 C s
75 -20.804361 3 C pz 101 15.049389 4 C s
72 -13.502796 3 C s 73 12.293524 3 C px
74 -10.201290 3 C py 188 8.803454 7 O s
132 -8.606730 5 C py 133 -8.268316 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606714D-01
MO Center= 3.9D-02, 1.2D+00, 3.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.070330 5 C s 72 -12.190526 3 C s
75 7.382804 3 C pz 104 5.765463 4 C pz
132 4.597303 5 C py 213 4.534548 8 C s
14 -4.444110 1 O s 73 -4.426787 3 C px
219 -4.351471 8 C py 275 -4.250434 10 C s
Vector 112 Occ=0.000000D+00 E= 4.663780D-01
MO Center= 8.0D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.459912 2 C s 300 6.780607 11 C s
159 -6.084630 6 C s 188 5.435287 7 O s
155 -5.387340 6 C s 97 -4.564251 4 C s
162 4.557748 6 C pz 213 -4.132109 8 C s
130 -3.787959 5 C s 75 -3.373074 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803742D-01
MO Center= -5.0D-01, 9.6D-01, 7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.678928 3 C s 43 -15.895498 2 C s
159 13.083220 6 C s 130 -10.305880 5 C s
39 -7.474901 2 C s 101 -7.140970 4 C s
14 5.401291 1 O s 126 5.229830 5 C s
188 -5.003964 7 O s 74 4.932305 3 C py
Vector 114 Occ=0.000000D+00 E= 4.842025D-01
MO Center= 1.3D-01, 6.2D-01, -2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.464372 2 C s 219 -4.396473 8 C py
300 4.266370 11 C s 126 4.111104 5 C s
97 -4.009858 4 C s 75 -3.955461 3 C pz
159 -3.556390 6 C s 271 -3.284902 10 C s
275 -3.148506 10 C s 101 3.080197 4 C s
Vector 115 Occ=0.000000D+00 E= 5.045228D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.632078 4 C s 75 12.458960 3 C pz
130 12.031822 5 C s 43 -9.772257 2 C s
126 -8.260542 5 C s 159 8.214897 6 C s
73 -7.879218 3 C px 132 7.315703 5 C py
300 6.957243 11 C s 72 -5.942157 3 C s
center of mass
--------------
x = 0.06209201 y = 0.06905034 z = 0.08839621
moments of inertia (a.u.)
------------------
2950.782864499372 383.053873368051 677.062210336581
383.053873368051 1630.431448027477 -893.118887349582
677.062210336581 -893.118887349582 2142.817066900559
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.629434 -2.666173 -2.666173 5.961780
1 0 1 0 -0.868197 -0.672936 -0.672936 0.477676
1 0 0 1 -1.522449 -1.916723 -1.916723 2.310998
2 2 0 0 -47.746040 -136.092503 -136.092503 224.438967
2 1 1 0 5.475267 98.628229 98.628229 -191.781191
2 1 0 1 -1.855324 181.253984 181.253984 -364.363293
2 0 2 0 -51.890734 -500.266035 -500.266035 948.641336
2 0 1 1 -6.293595 -239.360528 -239.360528 472.427461
2 0 0 2 -46.119081 -355.525808 -355.525808 664.932536
Line search:
step= 1.00 grad=-2.1D-06 hess= 4.0D-07 energy= -535.491391 mode=accept
new step= 1.00 predicted energy= -535.491391
--------
Step 35
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33729135 2.73754992 2.50956153
2 C 6.0000 -1.22295382 1.55721966 2.26098225
3 C 6.0000 -0.52191403 1.00471958 1.08919930
4 C 6.0000 0.08572324 1.84153897 0.14929314
5 C 6.0000 0.74016070 1.28039164 -0.92814678
6 C 6.0000 0.80837578 -0.10603204 -1.09921659
7 O 8.0000 1.50421897 -0.65111522 -2.14296230
8 C 6.0000 0.17756865 -0.95757570 -0.17524314
9 O 8.0000 0.17291262 -2.32053621 -0.20321980
10 C 6.0000 0.25506978 -3.04198172 -1.43766591
11 C 6.0000 -0.46973965 -0.37587118 0.91080383
12 H 1.0000 -1.66189267 0.79698096 2.93726155
13 H 1.0000 0.03972983 2.91232551 0.28270247
14 H 1.0000 1.23017005 1.91413721 -1.65865538
15 H 1.0000 1.86698510 0.05594357 -2.68539046
16 H 1.0000 0.01222867 -4.06889032 -1.17886808
17 H 1.0000 1.25076740 -2.99356934 -1.86838267
18 H 1.0000 -0.47383126 -2.66706218 -2.15722061
19 H 1.0000 -0.94178451 -1.03873348 1.62440853
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3846500282
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.9617801711 0.4776757192 2.3109975376
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28985E-07
Largest S eigenvalue : 8.43767E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.57D-06 6.02D-06 8.44D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1897.5
Time prior to 1st pass: 1897.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913910295 -1.12D+03 1.39D-06 9.39D-08 1902.4
d= 0,ls=0.0,diis 2 -535.4913909951 3.44D-08 9.45D-07 4.40D-07 1907.4
Total DFT energy = -535.491390995071
One electron energy = -1881.103643940930
Coulomb energy = 836.465904482694
Exchange-Corr. energy = -72.238301565001
Nuclear repulsion energy = 581.384650028167
Numeric. integr. density = 79.999989994700
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019333D+01
MO Center= -2.7D-01, 1.3D+00, 7.0D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.433598 3 C s 88 -0.360366 4 C s
60 0.347234 3 C s 89 -0.288638 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097651D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466953 7 O s 184 0.319896 7 O s
238 0.182629 9 O s 176 -0.158465 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070983D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469714 9 O s 242 0.325486 9 O s
180 -0.200962 7 O s 184 -0.163336 7 O s
213 0.158640 8 C s 234 -0.158619 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046812D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483217 1 O s 10 0.315305 1 O s
35 0.215129 2 C s 2 -0.164864 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780734D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221774 3 C s 296 0.216795 11 C s
93 0.209602 4 C s 122 0.198397 5 C s
151 0.173765 6 C s 209 0.172706 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804566D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260136 8 C s 93 0.236879 4 C s
122 0.202572 5 C s 267 0.192675 10 C s
296 -0.177491 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783891D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270783 3 C s 151 -0.249822 6 C s
122 -0.210391 5 C s 296 0.175815 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111699D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332578 10 C s 93 -0.170225 4 C s
151 0.156760 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672010D-01
MO Center= 6.9D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218300 11 C s 35 0.201510 2 C s
151 0.174376 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445738D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229588 4 C s 35 -0.188918 2 C s
122 -0.188126 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805194D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223868 2 C s 209 0.171618 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745791D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194702 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342954D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121654 9 O py 38 0.120354 2 C pz
321 0.111057 12 H s 96 -0.109530 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088047D-01
MO Center= -1.5D-02, -5.1D-01, 6.7D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163196 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911738D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191875 3 C s 130 -0.154672 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815560D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181309 9 O px 268 0.180628 10 C px
243 0.156753 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594641D-01
MO Center= -3.6D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139202 6 C s 299 0.137804 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501583D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127508 7 O py 8 0.119186 1 O py
298 0.119548 11 C py 10 0.115510 1 O s
391 -0.115553 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449610D-01
MO Center= 4.3D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140897 10 C py
Vector 30 Occ=2.000000D+00 E=-4.342290D-01
MO Center= 4.8D-01, -3.7D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193147 7 O px 185 0.168877 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216433D-01
MO Center= -8.2D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191239 1 O py 72 -0.180016 3 C s
182 -0.164263 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065860D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219237 1 O px 36 0.188485 2 C px
11 0.182079 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957847D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194187 7 O py 186 0.159957 7 O py
96 -0.151000 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857306D-01
MO Center= 6.7D-03, 2.3D-01, 1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183439 4 C py 66 -0.154461 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703622D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146604 7 O px 185 0.136213 7 O px
239 -0.132228 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437244D-01
MO Center= 1.2D-01, -6.3D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188970 9 O pz 245 0.175228 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.265905D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252776 9 O px 243 0.238850 9 O px
235 0.174093 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661136D-01
MO Center= 7.4D-02, 4.8D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.189000 5 C px 297 -0.178804 11 C px
127 0.167367 5 C px 301 -0.156379 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620159D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325264 1 O pz 13 0.302976 1 O pz
5 0.225214 1 O pz 43 0.204776 2 C s
7 -0.179815 1 O px 11 -0.167609 1 O px
322 -0.164639 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358579D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207425 9 O px 243 0.203680 9 O px
210 -0.162082 8 C px 214 -0.157532 8 C px
Vector 41 Occ=0.000000D+00 E=-6.739234D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274402 2 C px 156 0.208436 6 C px
11 -0.201659 1 O px 36 0.202441 2 C px
102 -0.188702 4 C px 7 -0.186258 1 O px
73 0.184129 3 C px 42 0.166958 2 C pz
152 0.156458 6 C px 158 0.153496 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.006061D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.527655 8 C py 305 -0.476752 11 C px
275 0.465292 10 C s 131 -0.433090 5 C px
220 0.428339 8 C pz 218 0.340695 8 C px
102 0.338042 4 C px 307 -0.316176 11 C pz
133 -0.296906 5 C pz 127 -0.280551 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472409D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.717785 14 H s 275 -1.560613 10 C s
43 -1.100138 2 C s 353 1.088886 15 H s
133 1.074161 5 C pz 75 0.911101 3 C pz
131 -0.778268 5 C px 219 -0.699949 8 C py
383 0.576627 18 H s 132 -0.568128 5 C py
Vector 44 Occ=0.000000D+00 E=-3.141182D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.224908 10 C s 43 1.851557 2 C s
393 -1.614175 19 H s 383 -1.486600 18 H s
363 -1.387760 16 H s 130 -1.375720 5 C s
343 1.130244 14 H s 75 -1.075972 3 C pz
306 -1.053779 11 C py 307 1.046639 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.507079D-03
MO Center= -3.5D-01, 5.6D-01, 7.5D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.499513 3 C s 343 -2.390863 14 H s
43 2.348916 2 C s 133 -2.057126 5 C pz
393 -2.001036 19 H s 323 -1.958743 12 H s
75 -1.687762 3 C pz 130 -1.411069 5 C s
306 -1.382848 11 C py 131 1.351157 5 C px
Vector 46 Occ=0.000000D+00 E= 1.495163D-02
MO Center= -1.8D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.264326 5 C s 275 2.238752 10 C s
333 -2.213497 13 H s 393 2.085459 19 H s
43 -1.895684 2 C s 343 -1.674642 14 H s
72 -1.634579 3 C s 306 1.557222 11 C py
103 1.476514 4 C py 383 -1.240532 18 H s
Vector 47 Occ=0.000000D+00 E= 2.312457D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.467205 3 C s 130 -2.376101 5 C s
383 -2.386894 18 H s 363 2.153774 16 H s
275 -1.712234 10 C s 373 1.555331 17 H s
219 -1.209598 8 C py 75 -1.137465 3 C pz
102 0.942861 4 C px 104 -0.886519 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730388D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.537550 3 C s 130 -5.298317 5 C s
323 2.870891 12 H s 43 -2.466025 2 C s
104 -2.454831 4 C pz 101 -2.190513 4 C s
162 1.833027 6 C pz 393 -1.787732 19 H s
74 1.419380 3 C py 159 1.402997 6 C s
Vector 49 Occ=0.000000D+00 E= 2.919852D-02
MO Center= 1.6D-01, -9.2D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.095080 5 C s 363 2.990488 16 H s
43 2.962774 2 C s 333 -2.714753 13 H s
103 2.694893 4 C py 275 2.618057 10 C s
159 -2.311261 6 C s 277 1.933621 10 C py
393 1.829367 19 H s 373 -1.798169 17 H s
Vector 50 Occ=0.000000D+00 E= 3.754108D-02
MO Center= -5.0D-02, -6.7D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.151017 2 C s 159 -2.351188 6 C s
383 2.361608 18 H s 75 -2.018501 3 C pz
373 -2.005659 17 H s 333 -1.730126 13 H s
72 -1.498030 3 C s 101 1.446484 4 C s
132 -1.229406 5 C py 103 1.210041 4 C py
Vector 51 Occ=0.000000D+00 E= 4.837094D-02
MO Center= -8.7D-02, -2.0D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.125002 3 C s 343 -3.622158 14 H s
393 -3.431505 19 H s 130 -3.247797 5 C s
363 3.191574 16 H s 333 2.752092 13 H s
373 -2.755385 17 H s 133 -2.446433 5 C pz
307 2.100794 11 C pz 103 -2.049596 4 C py
Vector 52 Occ=0.000000D+00 E= 5.669505D-02
MO Center= 1.0D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.096542 14 H s 333 -4.245229 13 H s
132 -3.731670 5 C py 219 -3.013863 8 C py
101 2.746084 4 C s 393 -2.747951 19 H s
103 2.729869 4 C py 323 2.675085 12 H s
74 -2.215309 3 C py 353 -2.177456 15 H s
Vector 53 Occ=0.000000D+00 E= 6.014319D-02
MO Center= -1.6D-02, 3.6D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.866798 3 C s 130 -4.561800 5 C s
343 3.161790 14 H s 393 -2.966573 19 H s
104 -2.388653 4 C pz 333 -2.379070 13 H s
323 2.222592 12 H s 73 2.187607 3 C px
373 2.025364 17 H s 103 2.002532 4 C py
Vector 54 Occ=0.000000D+00 E= 6.680278D-02
MO Center= 5.3D-01, -8.0D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.382228 3 C s 43 -8.148297 2 C s
130 -6.230376 5 C s 101 -5.815420 4 C s
159 5.732290 6 C s 74 3.627233 3 C py
161 2.394657 6 C py 275 2.220966 10 C s
73 -1.943874 3 C px 46 1.840378 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.116622D-02
MO Center= -8.2D-01, 5.4D-02, -4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.541675 3 C s 130 -8.444610 5 C s
101 -3.502010 4 C s 43 -3.213805 2 C s
104 -2.848676 4 C pz 75 -2.738116 3 C pz
159 2.379596 6 C s 307 2.351572 11 C pz
393 -2.315677 19 H s 102 2.218269 4 C px
Vector 56 Occ=0.000000D+00 E= 8.432780D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.257012 2 C s 75 -11.025351 3 C pz
159 -9.561368 6 C s 133 -8.556289 5 C pz
73 6.972767 3 C px 101 6.207973 4 C s
343 -5.647036 14 H s 131 5.530469 5 C px
130 -4.991726 5 C s 161 -4.416772 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663414D-02
MO Center= -6.9D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.832049 2 C s 159 -8.908809 6 C s
101 6.490415 4 C s 75 -5.547258 3 C pz
72 -4.741584 3 C s 74 -3.976244 3 C py
333 -3.939083 13 H s 132 -3.873215 5 C py
133 -3.465500 5 C pz 103 3.019197 4 C py
Vector 58 Occ=0.000000D+00 E= 9.586121D-02
MO Center= -2.7D-01, -9.0D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.761545 2 C s 219 6.541889 8 C py
306 -4.256905 11 C py 275 3.924970 10 C s
75 -3.726193 3 C pz 373 3.574022 17 H s
133 -3.430116 5 C pz 383 -3.242624 18 H s
393 -3.208968 19 H s 130 -2.961928 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010856D-01
MO Center= 3.7D-01, -3.9D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.656146 2 C s 219 5.266765 8 C py
159 -3.343607 6 C s 306 -3.086621 11 C py
275 3.032376 10 C s 131 2.898640 5 C px
343 -2.845483 14 H s 160 -2.817348 6 C px
133 -2.556260 5 C pz 75 -2.337185 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055634D-01
MO Center= -1.3D-01, -6.3D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.162555 2 C s 75 -9.560175 3 C pz
159 -9.181764 6 C s 275 -7.516687 10 C s
133 -7.472907 5 C pz 393 -6.539848 19 H s
130 -6.327254 5 C s 73 5.782925 3 C px
162 5.186641 6 C pz 101 5.098850 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122865D-01
MO Center= 5.9D-01, 1.1D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.011740 2 C s 72 -13.537858 3 C s
159 -12.529442 6 C s 132 -6.234483 5 C py
343 5.784971 14 H s 101 5.477397 4 C s
46 -4.646829 2 C pz 75 -4.636316 3 C pz
74 -4.256960 3 C py 161 -4.042112 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142451D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.925403 3 C s 275 8.894263 10 C s
307 6.241168 11 C pz 393 -6.181502 19 H s
130 -5.326500 5 C s 306 -4.764597 11 C py
305 -4.390309 11 C px 323 -3.796907 12 H s
75 -3.306052 3 C pz 74 3.039273 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188434D-01
MO Center= 4.0D-01, 6.0D-01, -9.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.037799 3 C s 130 -10.240653 5 C s
159 7.534139 6 C s 275 6.934018 10 C s
43 -6.365075 2 C s 101 -5.809542 4 C s
74 5.591999 3 C py 104 -3.813588 4 C pz
103 3.514033 4 C py 343 -3.357576 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260084D-01
MO Center= -1.7D-03, -1.7D+00, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.311381 3 C s 43 -14.895760 2 C s
130 -14.530476 5 C s 159 12.203435 6 C s
275 -12.186663 10 C s 219 -8.627084 8 C py
101 -7.397486 4 C s 162 5.872777 6 C pz
74 5.616300 3 C py 307 4.878121 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280516D-01
MO Center= -2.8D-01, -8.8D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.720147 2 C s 159 -9.312843 6 C s
72 -6.353610 3 C s 275 -5.494355 10 C s
101 5.076510 4 C s 75 -4.711239 3 C pz
219 4.332533 8 C py 73 4.192681 3 C px
306 -4.195510 11 C py 161 -3.735421 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314909D-01
MO Center= -2.2D-01, 3.2D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.014420 3 C s 130 -6.596631 5 C s
43 4.517654 2 C s 323 -3.964028 12 H s
104 -3.833484 4 C pz 363 3.399765 16 H s
74 3.296318 3 C py 219 3.204516 8 C py
277 2.786878 10 C py 131 2.708282 5 C px
Vector 67 Occ=0.000000D+00 E= 1.396008D-01
MO Center= -5.5D-02, -9.2D-01, 3.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.395588 16 H s 277 4.039656 10 C py
373 -3.442636 17 H s 275 2.843905 10 C s
305 -2.398886 11 C px 306 2.356767 11 C py
74 -2.228724 3 C py 162 2.159981 6 C pz
383 -2.071938 18 H s 43 -2.030367 2 C s
Vector 68 Occ=0.000000D+00 E= 1.405661D-01
MO Center= -5.5D-01, -4.8D-01, 6.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.541245 3 C s 43 -13.101016 2 C s
159 11.620077 6 C s 101 -7.335193 4 C s
74 6.570602 3 C py 130 -6.287160 5 C s
75 5.550155 3 C pz 46 5.220090 2 C pz
220 4.289839 8 C pz 161 4.247995 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455128D-01
MO Center= -5.2D-01, 3.0D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.213114 2 C s 159 -10.529370 6 C s
132 -8.336223 5 C py 73 7.828829 3 C px
104 -7.653669 4 C pz 75 -7.388781 3 C pz
130 -7.326938 5 C s 46 -6.885227 2 C pz
323 6.164614 12 H s 101 6.090216 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492259D-01
MO Center= -3.0D-01, 2.7D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.774105 3 C s 130 -6.442232 5 C s
104 -5.372200 4 C pz 103 -4.981241 4 C py
323 4.949832 12 H s 275 -4.876274 10 C s
101 -4.804383 4 C s 159 4.734060 6 C s
43 -4.040696 2 C s 102 4.026675 4 C px
Vector 71 Occ=0.000000D+00 E= 1.505437D-01
MO Center= 5.0D-01, 1.3D+00, -8.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.126849 2 C s 159 -9.348699 6 C s
103 8.804656 4 C py 132 -8.531969 5 C py
333 -8.563966 13 H s 75 -7.825843 3 C pz
101 7.404455 4 C s 130 -6.784211 5 C s
102 5.966848 4 C px 343 5.714429 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601833D-01
MO Center= 3.5D-02, 5.3D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.415346 14 H s 132 -7.185936 5 C py
162 -5.769153 6 C pz 133 5.701627 5 C pz
72 -5.433402 3 C s 220 4.616432 8 C pz
103 4.455416 4 C py 333 -3.756840 13 H s
393 -3.084111 19 H s 43 3.062844 2 C s
Vector 73 Occ=0.000000D+00 E= 1.638820D-01
MO Center= 4.4D-01, -3.0D-01, 3.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.437944 2 C s 159 -12.782909 6 C s
72 -12.552830 3 C s 75 -10.859182 3 C pz
101 8.979281 4 C s 133 -5.168816 5 C pz
307 4.627330 11 C pz 130 4.420611 5 C s
393 -4.358766 19 H s 219 -4.062472 8 C py
Vector 74 Occ=0.000000D+00 E= 1.642528D-01
MO Center= -4.1D-01, -9.6D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.032078 3 C s 130 -24.927481 5 C s
101 -11.395435 4 C s 104 -11.253128 4 C pz
43 -10.319775 2 C s 74 9.929252 3 C py
159 9.618721 6 C s 393 -8.800772 19 H s
102 6.855781 4 C px 323 5.429905 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708048D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.255008 3 C s 130 -5.247564 5 C s
103 5.194782 4 C py 43 -4.490408 2 C s
333 -4.338552 13 H s 306 3.831607 11 C py
343 3.468798 14 H s 307 3.393226 11 C pz
132 -3.179330 5 C py 45 2.929697 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810126D-01
MO Center= -4.3D-01, 5.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.037768 2 C s 130 -9.576886 5 C s
72 6.935888 3 C s 75 -6.660364 3 C pz
133 -6.212809 5 C pz 102 5.987271 4 C px
333 5.788536 13 H s 159 -5.079205 6 C s
104 -5.032632 4 C pz 103 -4.897756 4 C py
Vector 77 Occ=0.000000D+00 E= 1.822850D-01
MO Center= 5.0D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.545422 5 C s 43 -18.447918 2 C s
104 14.843330 4 C pz 72 -13.785543 3 C s
75 12.136795 3 C pz 159 9.921568 6 C s
132 8.379600 5 C py 73 -7.727968 3 C px
102 -7.604025 4 C px 131 -6.431122 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928362D-01
MO Center= 1.7D-01, 1.7D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.927012 2 C s 72 -17.408111 3 C s
159 -15.204541 6 C s 101 9.129403 4 C s
46 -6.096001 2 C pz 73 5.410141 3 C px
131 5.019973 5 C px 74 -4.664791 3 C py
104 -4.548204 4 C pz 130 4.421393 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977726D-01
MO Center= -8.0D-02, -3.6D-02, 9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.450786 2 C s 75 -10.639392 3 C pz
130 -10.661150 5 C s 159 -10.447078 6 C s
73 10.191130 3 C px 161 -7.828884 6 C py
131 7.492136 5 C px 133 -6.477876 5 C pz
306 -6.508325 11 C py 104 -5.907037 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023200D-01
MO Center= 2.5D-01, 1.1D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.166636 3 C s 130 -37.002130 5 C s
104 -16.757449 4 C pz 101 -13.924240 4 C s
74 10.920039 3 C py 159 9.999709 6 C s
102 9.755917 4 C px 43 -8.364732 2 C s
161 6.823291 6 C py 132 -5.618046 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072436D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.856506 3 C s 130 -31.778838 5 C s
133 -14.411339 5 C pz 219 13.610157 8 C py
74 12.731776 3 C py 75 -12.682220 3 C pz
162 10.531775 6 C pz 104 -10.468394 4 C pz
101 -10.049063 4 C s 275 9.351773 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242476D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.065144 2 C s 159 -16.249509 6 C s
72 -11.816103 3 C s 132 -9.960157 5 C py
219 -8.561377 8 C py 104 -8.351724 4 C pz
46 -7.536803 2 C pz 162 6.173521 6 C pz
101 5.962214 4 C s 102 5.715003 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350672D-01
MO Center= 4.2D-01, -4.2D-01, -1.0D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.428291 3 C s 219 -12.566717 8 C py
275 -11.584420 10 C s 130 -9.133475 5 C s
73 6.945610 3 C px 220 -5.760595 8 C pz
104 -5.076860 4 C pz 75 -4.851407 3 C pz
213 4.429663 8 C s 217 4.297456 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411623D-01
MO Center= 4.1D-02, 1.1D+00, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.972505 5 C s 72 47.360136 3 C s
104 -26.219791 4 C pz 75 -24.056517 3 C pz
43 18.960342 2 C s 102 18.392845 4 C px
133 -15.702343 5 C pz 132 -14.075630 5 C py
73 12.676626 3 C px 103 11.438992 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460663D-01
MO Center= 5.8D-02, -9.1D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.462668 3 C s 130 -14.517818 5 C s
101 -14.431599 4 C s 159 13.308269 6 C s
43 -12.333932 2 C s 275 11.174349 10 C s
74 9.885181 3 C py 219 8.532266 8 C py
75 7.464315 3 C pz 104 -7.305557 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.518946D-01
MO Center= 4.7D-01, -7.1D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.724787 5 C s 72 22.535175 3 C s
104 -12.527351 4 C pz 75 -11.779010 3 C pz
132 -11.022880 5 C py 73 10.801701 3 C px
219 -10.090623 8 C py 43 9.855635 2 C s
133 -6.864953 5 C pz 306 6.822913 11 C py
Vector 87 Occ=0.000000D+00 E= 2.577135D-01
MO Center= 2.3D-01, 2.5D-01, 6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.705038 3 C s 130 -18.799365 5 C s
104 -11.923500 4 C pz 219 10.715003 8 C py
306 -8.549775 11 C py 101 -7.522522 4 C s
74 7.398882 3 C py 393 -5.878645 19 H s
102 4.906775 4 C px 73 4.766277 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617658D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.500836 2 C s 72 -44.308231 3 C s
159 -40.519074 6 C s 101 25.623552 4 C s
75 -20.258899 3 C pz 74 -16.209137 3 C py
161 -14.872586 6 C py 73 12.397946 3 C px
130 10.844523 5 C s 162 -10.787858 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670961D-01
MO Center= -3.5D-01, 1.3D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.405345 2 C s 159 -39.144352 6 C s
72 -25.835439 3 C s 75 -25.448885 3 C pz
101 22.423576 4 C s 132 -18.391419 5 C py
73 14.947768 3 C px 275 10.668622 10 C s
104 -9.909494 4 C pz 74 -9.374046 3 C py
Vector 90 Occ=0.000000D+00 E= 2.724686D-01
MO Center= -2.9D-01, 5.7D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.138581 3 C s 130 -15.589170 5 C s
43 -9.490331 2 C s 133 -7.461366 5 C pz
275 7.442077 10 C s 101 -7.293097 4 C s
307 7.117118 11 C pz 162 6.908436 6 C pz
159 6.758535 6 C s 74 5.479240 3 C py
Vector 91 Occ=0.000000D+00 E= 2.770947D-01
MO Center= 7.5D-01, 6.8D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.523128 2 C s 159 -29.568983 6 C s
75 -22.877684 3 C pz 133 -16.211756 5 C pz
73 13.978050 3 C px 101 13.568259 4 C s
130 -13.222799 5 C s 104 -11.523584 4 C pz
131 10.115679 5 C px 72 -8.877024 3 C s
Vector 92 Occ=0.000000D+00 E= 2.873173D-01
MO Center= -1.8D-02, -2.6D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.554366 3 C s 130 -24.631331 5 C s
275 -17.650171 10 C s 104 -13.815079 4 C pz
219 -10.130894 8 C py 102 8.716342 4 C px
132 -7.902501 5 C py 75 -7.034336 3 C pz
133 -6.435301 5 C pz 307 6.170594 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901738D-01
MO Center= -1.7D-01, 3.3D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.905599 2 C s 130 -19.450915 5 C s
75 -15.017008 3 C pz 72 13.732037 3 C s
275 -13.437616 10 C s 132 -12.290114 5 C py
104 -11.875378 4 C pz 159 -10.421197 6 C s
73 9.221541 3 C px 102 7.503766 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935804D-01
MO Center= 1.0D-02, 7.4D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.593150 3 C pz 307 10.372252 11 C pz
72 10.278417 3 C s 219 -10.244984 8 C py
220 -10.293228 8 C pz 130 -8.869288 5 C s
133 -7.652940 5 C pz 73 6.123379 3 C px
162 5.938444 6 C pz 104 -5.782355 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045303D-01
MO Center= -4.5D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.289880 5 C s 43 -28.364326 2 C s
72 -26.553350 3 C s 104 25.603680 4 C pz
75 22.693389 3 C pz 132 21.372541 5 C py
159 16.678305 6 C s 102 -16.308022 4 C px
73 -13.565088 3 C px 46 9.585568 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136058D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.358542 3 C s 130 -12.108645 5 C s
43 -11.933022 2 C s 159 10.028820 6 C s
101 -8.465237 4 C s 74 7.291749 3 C py
275 5.612412 10 C s 161 4.929776 6 C py
160 -3.778519 6 C px 213 -3.703312 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231605D-01
MO Center= -5.0D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.898202 3 C s 130 -32.191405 5 C s
43 -21.962079 2 C s 159 20.238331 6 C s
101 -17.505923 4 C s 104 -14.615046 4 C pz
74 13.291066 3 C py 161 9.919382 6 C py
102 9.320520 4 C px 219 -6.591497 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291174D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.775924 3 C s 130 -32.343828 5 C s
43 17.598481 2 C s 104 -15.793611 4 C pz
75 -13.467958 3 C pz 133 -13.483068 5 C pz
74 12.604126 3 C py 102 9.927288 4 C px
73 8.294271 3 C px 131 8.000831 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388831D-01
MO Center= 4.0D-01, -7.1D-04, 9.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -9.059220 5 C s 72 8.244627 3 C s
246 6.036710 9 O s 132 -5.744469 5 C py
161 5.730838 6 C py 104 -5.624126 4 C pz
343 5.352801 14 H s 101 -5.324542 4 C s
126 -5.117047 5 C s 219 -5.111082 8 C py
Vector 100 Occ=0.000000D+00 E= 3.487078D-01
MO Center= 4.3D-01, -3.8D-01, -7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.212850 2 C s 159 -16.883693 6 C s
72 -16.516403 3 C s 74 -13.503314 3 C py
219 -11.703487 8 C py 132 -10.539072 5 C py
101 10.480093 4 C s 306 9.724345 11 C py
75 -6.267127 3 C pz 103 5.751434 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575763D-01
MO Center= 6.0D-01, -2.4D-01, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.542883 2 C s 72 -21.632736 3 C s
159 -18.528803 6 C s 75 -11.677621 3 C pz
103 -11.375351 4 C py 101 11.157056 4 C s
161 -10.246406 6 C py 130 8.317604 5 C s
246 -8.358367 9 O s 73 7.461665 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596588D-01
MO Center= -4.4D-01, 6.6D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.578666 3 C s 130 -22.574640 5 C s
159 21.413758 6 C s 43 -18.773563 2 C s
74 18.171408 3 C py 101 -15.828174 4 C s
306 -10.542236 11 C py 104 -8.187824 4 C pz
275 7.703174 10 C s 393 -6.681854 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634317D-01
MO Center= 1.2D-01, 1.5D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.695904 2 C s 130 -12.173435 5 C s
104 -9.421154 4 C pz 132 -7.948572 5 C py
159 -7.618498 6 C s 75 -7.381521 3 C pz
102 6.166731 4 C px 72 5.728061 3 C s
103 5.388803 4 C py 188 -4.701826 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662629D-01
MO Center= -3.6D-02, 1.5D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.978379 2 C s 159 -20.466704 6 C s
75 -12.545497 3 C pz 162 -9.939046 6 C pz
104 -9.608983 4 C pz 72 -9.040010 3 C s
130 -8.314213 5 C s 101 8.224983 4 C s
73 7.870213 3 C px 161 -7.828962 6 C py
Vector 105 Occ=0.000000D+00 E= 3.810625D-01
MO Center= 9.1D-02, 1.3D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.844250 5 C s 72 21.608706 3 C s
43 10.406987 2 C s 104 -8.884150 4 C pz
132 -8.143165 5 C py 74 7.898538 3 C py
75 -7.453426 3 C pz 188 7.165052 7 O s
14 -5.976004 1 O s 102 5.946881 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864076D-01
MO Center= -2.7D-01, 2.2D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.508358 3 C s 130 -10.952633 5 C s
104 -5.785118 4 C pz 68 4.911426 3 C s
103 4.240703 4 C py 75 -3.772269 3 C pz
102 3.649086 4 C px 300 -3.453641 11 C s
275 -3.051656 10 C s 97 2.940181 4 C s
Vector 107 Occ=0.000000D+00 E= 3.926206D-01
MO Center= 3.2D-01, -3.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.589556 3 C s 159 23.109074 6 C s
43 -22.820793 2 C s 101 -16.071725 4 C s
130 -14.326759 5 C s 74 13.478644 3 C py
219 9.417035 8 C py 275 9.381074 10 C s
75 8.461621 3 C pz 306 -6.968459 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291890D-01
MO Center= -2.3D-01, -5.3D-01, 4.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.905163 5 C s 72 -12.169474 3 C s
75 11.883261 3 C pz 43 -10.559243 2 C s
104 8.178723 4 C pz 159 8.070237 6 C s
73 -7.258028 3 C px 133 6.609842 5 C pz
300 6.324921 11 C s 102 -5.348876 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382416D-01
MO Center= -2.2D-02, -8.0D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.880242 2 C s 159 -7.887548 6 C s
72 -6.534099 3 C s 75 -4.807163 3 C pz
306 -4.713003 11 C py 39 -4.605021 2 C s
300 4.395237 11 C s 219 3.824705 8 C py
188 3.688940 7 O s 101 3.462950 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478683D-01
MO Center= 3.1D-01, -2.2D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.802233 2 C s 159 -27.970141 6 C s
75 -20.805956 3 C pz 101 15.048998 4 C s
72 -13.499777 3 C s 73 12.294548 3 C px
74 -10.200502 3 C py 188 8.804062 7 O s
132 -8.607143 5 C py 133 -8.269100 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606729D-01
MO Center= 3.9D-02, 1.2D+00, 3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.070201 5 C s 72 -12.193162 3 C s
75 7.381017 3 C pz 104 5.764952 4 C pz
132 4.596656 5 C py 213 4.533625 8 C s
14 -4.444361 1 O s 73 -4.425727 3 C px
219 -4.351291 8 C py 275 -4.250651 10 C s
Vector 112 Occ=0.000000D+00 E= 4.663807D-01
MO Center= 8.0D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.459847 2 C s 300 6.780928 11 C s
159 -6.084669 6 C s 188 5.435656 7 O s
155 -5.387575 6 C s 97 -4.564357 4 C s
162 4.558247 6 C pz 213 -4.133074 8 C s
130 -3.788564 5 C s 75 -3.373303 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803740D-01
MO Center= -5.0D-01, 9.6D-01, 7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.679677 3 C s 43 -15.896557 2 C s
159 13.084139 6 C s 130 -10.304971 5 C s
39 -7.474827 2 C s 101 -7.140680 4 C s
14 5.401137 1 O s 126 5.230402 5 C s
188 -5.004636 7 O s 74 4.932685 3 C py
Vector 114 Occ=0.000000D+00 E= 4.842066D-01
MO Center= 1.3D-01, 6.2D-01, -2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.466502 2 C s 219 -4.395148 8 C py
300 4.266296 11 C s 126 4.109011 5 C s
97 -4.007795 4 C s 75 -3.954268 3 C pz
159 -3.558438 6 C s 271 -3.285660 10 C s
275 -3.148298 10 C s 101 3.081582 4 C s
Vector 115 Occ=0.000000D+00 E= 5.045247D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.632444 4 C s 75 12.457949 3 C pz
130 12.033986 5 C s 43 -9.768203 2 C s
126 -8.261839 5 C s 159 8.211751 6 C s
73 -7.878674 3 C px 132 7.315288 5 C py
300 6.955892 11 C s 72 -5.947423 3 C s
center of mass
--------------
x = 0.06209201 y = 0.06905034 z = 0.08839621
moments of inertia (a.u.)
------------------
2950.782864499372 383.053873368051 677.062210336581
383.053873368051 1630.431448027477 -893.118887349582
677.062210336581 -893.118887349582 2142.817066900559
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.629688 -2.666046 -2.666046 5.961780
1 0 1 0 -0.868318 -0.672997 -0.672997 0.477676
1 0 0 1 -1.522860 -1.916929 -1.916929 2.310998
2 2 0 0 -47.746017 -136.092492 -136.092492 224.438967
2 1 1 0 5.475999 98.628595 98.628595 -191.781191
2 1 0 1 -1.855053 181.254120 181.254120 -364.363293
2 0 2 0 -51.892896 -500.267116 -500.267116 948.641336
2 0 1 1 -6.294775 -239.361118 -239.361118 472.427461
2 0 0 2 -46.119520 -355.526028 -355.526028 664.932536
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.527114 5.173219 4.742384 0.000009 0.000005 0.000005
2 C -2.311048 2.942718 4.272637 0.000018 -0.000019 0.000009
3 C -0.986275 1.898645 2.058288 -0.000151 0.000009 -0.000102
4 C 0.161993 3.480004 0.282123 -0.000020 0.000021 -0.000025
5 C 1.398701 2.419589 -1.753943 0.000096 -0.000011 0.000075
6 C 1.527609 -0.200371 -2.077218 -0.000632 0.000019 -0.000381
7 O 2.842562 -1.230429 -4.049612 0.000046 0.000014 0.000001
8 C 0.335556 -1.809556 -0.331162 0.001782 -0.000028 0.000402
9 O 0.326757 -4.385178 -0.384030 -0.003121 0.000049 -0.000399
10 C 0.482012 -5.748512 -2.716795 0.001501 -0.000033 0.000121
11 C -0.887679 -0.710294 1.721170 0.000456 -0.000026 0.000286
12 H -3.140522 1.506076 5.550619 -0.000015 0.000008 -0.000002
13 H 0.075078 5.503497 0.534230 -0.000016 -0.000001 -0.000003
14 H 2.324684 3.617195 -3.134404 0.000028 -0.000009 0.000010
15 H 3.528090 0.105718 -5.074652 -0.000092 0.000006 -0.000052
16 H 0.023109 -7.689088 -2.227738 0.000212 -0.000036 0.000055
17 H 2.363608 -5.657026 -3.530731 -0.000055 0.000169 -0.000105
18 H -0.895411 -5.040017 -4.076556 -0.000121 -0.000136 0.000056
19 H -1.779715 -1.962922 3.069687 0.000074 -0.000000 0.000048
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.34 |
----------------------------------------
| WALL | 0.01 | 15.42 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 35 -535.49139100 -1.7D-06 0.00081 0.00013 0.00341 0.01246 2212.6
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 1.21163 0.00000
2 Stretch 2 3 1.47302 0.00000
3 Stretch 2 12 1.10814 0.00000
4 Stretch 3 4 1.39747 -0.00000
5 Stretch 3 11 1.39305 -0.00000
6 Stretch 4 5 1.37987 -0.00000
7 Stretch 4 13 1.08005 -0.00000
8 Stretch 5 6 1.39860 -0.00000
9 Stretch 5 14 1.08415 0.00000
10 Stretch 6 7 1.36774 0.00001
11 Stretch 6 8 1.40598 0.00001
12 Stretch 7 15 0.96216 -0.00000
13 Stretch 8 9 1.36326 -0.00000
14 Stretch 8 11 1.39172 0.00000
15 Stretch 9 10 1.43216 -0.00000
16 Stretch 10 16 1.08650 -0.00000
17 Stretch 10 17 1.08594 -0.00000
18 Stretch 10 18 1.09070 -0.00000
19 Stretch 11 19 1.08233 -0.00000
20 Bend 1 2 3 124.99514 -0.00000
21 Bend 1 2 12 120.38048 -0.00000
22 Bend 2 3 4 121.15589 0.00000
23 Bend 2 3 11 119.43418 -0.00000
24 Bend 3 2 12 114.62437 0.00001
25 Bend 3 4 5 119.20071 -0.00001
26 Bend 3 4 13 119.47764 -0.00000
27 Bend 3 11 8 122.11311 0.00001
28 Bend 3 11 19 120.41066 -0.00000
29 Bend 4 3 11 119.40902 0.00000
30 Bend 4 5 6 121.45059 0.00001
31 Bend 4 5 14 120.18320 0.00000
32 Bend 5 4 13 121.32055 0.00001
33 Bend 5 6 7 120.87799 -0.00002
34 Bend 5 6 8 119.87574 -0.00000
35 Bend 6 5 14 118.35954 -0.00001
36 Bend 6 7 15 109.21814 -0.00001
37 Bend 6 8 9 126.41108 0.00006
38 Bend 6 8 11 117.92808 -0.00001
39 Bend 7 6 8 119.23459 0.00002
40 Bend 8 9 10 121.40803 0.00007
41 Bend 8 11 19 117.47610 -0.00000
42 Bend 9 8 11 115.61429 -0.00005
43 Bend 9 10 16 104.95046 -0.00002
44 Bend 9 10 17 111.83984 -0.00000
45 Bend 9 10 18 110.92506 0.00002
46 Bend 16 10 17 109.97089 -0.00000
47 Bend 16 10 18 109.43045 0.00001
48 Bend 17 10 18 109.61895 -0.00001
49 Torsion 1 2 3 4 0.16041 0.00000
50 Torsion 1 2 3 11 -179.49185 -0.00001
51 Torsion 2 3 4 5 179.52528 -0.00001
52 Torsion 2 3 4 13 -0.09682 -0.00001
53 Torsion 2 3 11 8 -179.97969 -0.00000
54 Torsion 2 3 11 19 0.16008 -0.00000
55 Torsion 3 4 5 6 -0.00985 0.00002
56 Torsion 3 4 5 14 -179.05500 -0.00001
57 Torsion 3 11 8 6 0.91565 0.00000
58 Torsion 3 11 8 9 178.59460 0.00007
59 Torsion 4 3 2 12 -179.81277 0.00000
60 Torsion 4 3 11 8 0.36191 -0.00002
61 Torsion 4 3 11 19 -179.49831 -0.00002
62 Torsion 4 5 6 7 -177.43353 -0.00006
63 Torsion 4 5 6 8 1.31356 -0.00004
64 Torsion 5 4 3 11 -0.82238 0.00001
65 Torsion 5 6 7 15 -1.76073 -0.00004
66 Torsion 5 6 8 9 -179.12894 -0.00005
67 Torsion 5 6 8 11 -1.72976 0.00003
68 Torsion 6 5 4 13 179.60505 0.00002
69 Torsion 6 8 9 10 -29.73557 0.00081
70 Torsion 6 8 11 19 -179.22023 -0.00000
71 Torsion 7 6 5 14 1.62851 -0.00003
72 Torsion 7 6 8 9 -0.36121 -0.00003
73 Torsion 7 6 8 11 177.03796 0.00005
74 Torsion 8 6 5 14 -179.62440 -0.00001
75 Torsion 8 6 7 15 179.48425 -0.00006
76 Torsion 8 9 10 16 -167.93668 -0.00022
77 Torsion 8 9 10 17 72.86328 -0.00021
78 Torsion 8 9 10 18 -49.85504 -0.00021
79 Torsion 9 8 11 19 -1.54127 0.00007
80 Torsion 10 9 8 11 152.81276 0.00074
81 Torsion 11 3 2 12 0.53497 -0.00001
82 Torsion 11 3 4 13 179.55552 0.00001
83 Torsion 13 4 5 14 0.55990 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.1D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29009E-07
Largest S eigenvalue : 8.43943E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.55D-06 6.03D-06 8.44D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1925.3
Time prior to 1st pass: 1925.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913835058 -1.12D+03 4.20D-05 5.08D-05 1930.3
d= 0,ls=0.0,diis 2 -535.4913925802 -9.07D-06 2.82D-06 3.96D-07 1935.2
d= 0,ls=0.0,diis 3 -535.4913926672 -8.69D-08 8.21D-07 9.27D-08 1940.2
Total DFT energy = -535.491392667184
One electron energy = -1881.093511174174
Coulomb energy = 836.460703716924
Exchange-Corr. energy = -72.238183379785
Nuclear repulsion energy = 581.379598169851
Numeric. integr. density = 79.999990294025
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019333D+01
MO Center= -2.7D-01, 1.3D+00, 7.1D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.434295 3 C s 88 -0.359535 4 C s
60 0.347791 3 C s 89 -0.287972 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097651D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467044 7 O s 184 0.319943 7 O s
238 0.182442 9 O s 176 -0.158495 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070969D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469791 9 O s 242 0.325509 9 O s
180 -0.200762 7 O s 184 -0.163197 7 O s
213 0.158576 8 C s 234 -0.158643 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046833D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483228 1 O s 10 0.315308 1 O s
35 0.215122 2 C s 2 -0.164867 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780748D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221777 3 C s 296 0.216804 11 C s
93 0.209607 4 C s 122 0.198395 5 C s
151 0.173766 6 C s 209 0.172695 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804521D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260190 8 C s 93 0.236907 4 C s
122 0.202498 5 C s 267 0.192617 10 C s
296 -0.177444 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783916D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270759 3 C s 151 -0.249811 6 C s
122 -0.210472 5 C s 296 0.175870 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111553D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332518 10 C s 93 -0.170213 4 C s
151 0.156778 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672096D-01
MO Center= 6.9D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218284 11 C s 35 0.201521 2 C s
151 0.174398 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445751D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229583 4 C s 35 -0.188923 2 C s
122 -0.188134 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805178D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223910 2 C s 209 0.171699 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745824D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194376 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342987D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121631 9 O py 38 0.120317 2 C pz
321 0.111041 12 H s 96 -0.109512 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088077D-01
MO Center= -1.4D-02, -5.1D-01, 6.4D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163220 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911733D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192135 3 C s 130 -0.154813 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815300D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181269 9 O px 268 0.180478 10 C px
243 0.156730 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594712D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139197 6 C s 299 0.137802 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501908D-01
MO Center= -1.2D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127157 7 O py 298 0.119657 11 C py
8 0.118912 1 O py 10 0.115274 1 O s
391 -0.115685 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449474D-01
MO Center= 4.5D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140659 10 C py 268 0.126820 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342792D-01
MO Center= 4.8D-01, -3.6D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192655 7 O px 185 0.168457 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216401D-01
MO Center= -7.9D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190913 1 O py 72 -0.179323 3 C s
182 -0.164116 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065956D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219203 1 O px 36 0.188348 2 C px
11 0.182045 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957825D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194246 7 O py 186 0.160029 7 O py
96 -0.150970 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857494D-01
MO Center= 6.5D-03, 2.2D-01, 1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183374 4 C py 66 -0.154391 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703073D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146605 7 O px 185 0.136202 7 O px
239 -0.132211 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437561D-01
MO Center= 1.2D-01, -6.2D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188767 9 O pz 245 0.175003 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.265178D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252797 9 O px 243 0.238902 9 O px
235 0.174111 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661211D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188968 5 C px 297 -0.178741 11 C px
127 0.167371 5 C px 301 -0.156351 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620341D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325187 1 O pz 13 0.302901 1 O pz
5 0.225161 1 O pz 43 0.204702 2 C s
7 -0.179804 1 O px 11 -0.167597 1 O px
322 -0.164603 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358893D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207382 9 O px 243 0.203639 9 O px
210 -0.162114 8 C px 214 -0.157477 8 C px
Vector 41 Occ=0.000000D+00 E=-6.740146D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274354 2 C px 156 0.208525 6 C px
11 -0.201606 1 O px 36 0.202397 2 C px
102 -0.188375 4 C px 7 -0.186207 1 O px
73 0.184860 3 C px 42 0.167047 2 C pz
152 0.156441 6 C px 158 0.153413 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.007053D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.529803 8 C py 305 -0.477089 11 C px
275 0.467912 10 C s 131 -0.429075 5 C px
220 0.426938 8 C pz 102 0.340061 4 C px
218 0.341664 8 C px 307 -0.315491 11 C pz
133 -0.302463 5 C pz 127 -0.280379 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471657D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718507 14 H s 275 -1.552535 10 C s
43 -1.096603 2 C s 353 1.088883 15 H s
133 1.073821 5 C pz 75 0.910615 3 C pz
131 -0.780040 5 C px 219 -0.695735 8 C py
383 0.573824 18 H s 132 -0.567252 5 C py
Vector 44 Occ=0.000000D+00 E=-3.144116D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.219287 10 C s 43 1.845858 2 C s
393 -1.614665 19 H s 383 -1.487157 18 H s
363 -1.387290 16 H s 130 -1.379441 5 C s
343 1.125783 14 H s 75 -1.075993 3 C pz
306 -1.052655 11 C py 307 1.047571 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.506537D-03
MO Center= -3.4D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.505951 3 C s 343 -2.391451 14 H s
43 2.348191 2 C s 133 -2.060047 5 C pz
393 -1.998939 19 H s 323 -1.957523 12 H s
75 -1.690045 3 C pz 130 -1.416333 5 C s
306 -1.378722 11 C py 131 1.353481 5 C px
Vector 46 Occ=0.000000D+00 E= 1.493445D-02
MO Center= -3.9D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.259849 5 C s 275 2.233670 10 C s
333 -2.211436 13 H s 393 2.087114 19 H s
43 -1.897464 2 C s 343 -1.676717 14 H s
72 -1.629045 3 C s 306 1.559063 11 C py
103 1.476564 4 C py 383 -1.241653 18 H s
Vector 47 Occ=0.000000D+00 E= 2.313558D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.491990 3 C s 130 -2.401373 5 C s
383 -2.384648 18 H s 363 2.167365 16 H s
275 -1.722318 10 C s 373 1.547618 17 H s
219 -1.219408 8 C py 75 -1.151221 3 C pz
102 0.952425 4 C px 104 -0.897495 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730786D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.527190 3 C s 130 -5.299899 5 C s
323 2.875379 12 H s 43 -2.458367 2 C s
104 -2.458543 4 C pz 101 -2.187823 4 C s
162 1.826054 6 C pz 393 -1.796783 19 H s
74 1.420065 3 C py 159 1.405310 6 C s
Vector 49 Occ=0.000000D+00 E= 2.923436D-02
MO Center= 1.7D-01, -9.0D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.102175 5 C s 43 2.977516 2 C s
363 2.973131 16 H s 333 -2.718337 13 H s
103 2.697105 4 C py 275 2.608813 10 C s
159 -2.323811 6 C s 277 1.922042 10 C py
393 1.825857 19 H s 373 -1.787129 17 H s
Vector 50 Occ=0.000000D+00 E= 3.753911D-02
MO Center= -5.6D-02, -6.6D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.188114 2 C s 159 -2.378339 6 C s
383 2.364221 18 H s 75 -2.024855 3 C pz
373 -1.990621 17 H s 333 -1.751439 13 H s
72 -1.535439 3 C s 101 1.468022 4 C s
132 -1.242116 5 C py 103 1.224657 4 C py
Vector 51 Occ=0.000000D+00 E= 4.841358D-02
MO Center= -8.3D-02, -2.2D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.099463 3 C s 343 -3.599924 14 H s
393 -3.439705 19 H s 130 -3.265049 5 C s
363 3.185522 16 H s 373 -2.766653 17 H s
333 2.725536 13 H s 133 -2.451846 5 C pz
307 2.104942 11 C pz 103 -2.031899 4 C py
Vector 52 Occ=0.000000D+00 E= 5.667076D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.095018 14 H s 333 -4.240860 13 H s
132 -3.715536 5 C py 219 -3.012277 8 C py
101 2.736574 4 C s 103 2.724351 4 C py
393 -2.724692 19 H s 323 2.662573 12 H s
74 -2.213260 3 C py 353 -2.169945 15 H s
Vector 53 Occ=0.000000D+00 E= 6.017105D-02
MO Center= -9.8D-03, 3.6D-01, 9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.864107 3 C s 130 -4.551315 5 C s
343 3.188190 14 H s 393 -2.966422 19 H s
333 -2.392399 13 H s 104 -2.377704 4 C pz
323 2.226355 12 H s 73 2.166683 3 C px
373 2.025958 17 H s 103 2.012134 4 C py
Vector 54 Occ=0.000000D+00 E= 6.681386D-02
MO Center= 5.3D-01, -7.0D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.287909 3 C s 43 -8.126152 2 C s
130 -6.183277 5 C s 101 -5.802309 4 C s
159 5.720954 6 C s 74 3.619154 3 C py
161 2.406962 6 C py 275 2.233024 10 C s
73 -1.963205 3 C px 46 1.838802 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.112847D-02
MO Center= -8.2D-01, 4.8D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.601705 3 C s 130 -8.489563 5 C s
101 -3.528940 4 C s 43 -3.260561 2 C s
104 -2.856591 4 C pz 75 -2.740059 3 C pz
159 2.420229 6 C s 307 2.370742 11 C pz
393 -2.328528 19 H s 102 2.231403 4 C px
Vector 56 Occ=0.000000D+00 E= 8.434507D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.088413 2 C s 75 -10.954085 3 C pz
159 -9.448825 6 C s 133 -8.527283 5 C pz
73 6.935344 3 C px 101 6.135298 4 C s
343 -5.643336 14 H s 131 5.512141 5 C px
130 -4.980914 5 C s 161 -4.405502 6 C py
Vector 57 Occ=0.000000D+00 E= 8.664065D-02
MO Center= -5.9D-02, 9.9D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.919110 2 C s 159 -8.963899 6 C s
101 6.535081 4 C s 75 -5.600522 3 C pz
72 -4.747198 3 C s 74 -3.989909 3 C py
333 -3.935339 13 H s 132 -3.896898 5 C py
133 -3.514118 5 C pz 103 3.022159 4 C py
Vector 58 Occ=0.000000D+00 E= 9.590312D-02
MO Center= -2.7D-01, -8.9D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.829338 2 C s 219 6.589212 8 C py
306 -4.272505 11 C py 275 3.964128 10 C s
75 -3.742051 3 C pz 373 3.578048 17 H s
133 -3.440158 5 C pz 383 -3.237169 18 H s
393 -3.205786 19 H s 130 -2.965621 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010721D-01
MO Center= 3.7D-01, -3.9D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.582651 2 C s 219 5.214121 8 C py
159 -3.308988 6 C s 306 -3.040222 11 C py
275 3.008313 10 C s 131 2.900786 5 C px
343 -2.842346 14 H s 160 -2.826884 6 C px
133 -2.552537 5 C pz 75 -2.318722 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054861D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.125720 2 C s 75 -9.506069 3 C pz
159 -9.161736 6 C s 133 -7.446997 5 C pz
275 -7.440569 10 C s 393 -6.526662 19 H s
130 -6.218074 5 C s 73 5.742670 3 C px
162 5.173273 6 C pz 101 5.094038 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122898D-01
MO Center= 5.9D-01, 1.1D+00, -7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.994709 2 C s 72 -13.618842 3 C s
159 -12.556439 6 C s 132 -6.244487 5 C py
343 5.793152 14 H s 101 5.485115 4 C s
46 -4.672103 2 C pz 75 -4.589148 3 C pz
74 -4.282927 3 C py 161 -4.039853 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142531D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.849701 3 C s 275 8.853674 10 C s
307 6.261929 11 C pz 393 -6.215807 19 H s
130 -5.382673 5 C s 306 -4.781647 11 C py
305 -4.402377 11 C px 323 -3.777330 12 H s
75 -3.382379 3 C pz 74 3.004855 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188606D-01
MO Center= 4.0D-01, 5.9D-01, -7.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.160001 3 C s 130 -10.373085 5 C s
159 7.525118 6 C s 275 6.791903 10 C s
43 -6.310407 2 C s 101 -5.797707 4 C s
74 5.612620 3 C py 104 -3.871834 4 C pz
103 3.512967 4 C py 343 -3.364753 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260291D-01
MO Center= 5.8D-03, -1.7D+00, -5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.116934 3 C s 43 -14.571933 2 C s
130 -14.573632 5 C s 275 -12.309585 10 C s
159 12.005726 6 C s 219 -8.568673 8 C py
101 -7.291363 4 C s 162 5.851120 6 C pz
74 5.601667 3 C py 307 4.937920 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280400D-01
MO Center= -2.9D-01, -8.7D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.927840 2 C s 159 -9.498385 6 C s
72 -6.706537 3 C s 275 -5.445470 10 C s
101 5.206572 4 C s 75 -4.735341 3 C pz
219 4.386769 8 C py 73 4.217476 3 C px
306 -4.197454 11 C py 161 -3.818459 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314974D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.764165 3 C s 130 -6.474851 5 C s
43 4.617571 2 C s 323 -3.960092 12 H s
104 -3.796212 4 C pz 363 3.412470 16 H s
219 3.290078 8 C py 74 3.254267 3 C py
277 2.837039 10 C py 131 2.687243 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395873D-01
MO Center= -5.4D-02, -8.9D-01, 5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.308397 16 H s 277 3.998675 10 C py
373 -3.447111 17 H s 275 2.903725 10 C s
305 -2.431666 11 C px 306 2.341048 11 C py
43 -2.264200 2 C s 162 2.109929 6 C pz
74 -2.080090 3 C py 383 -2.012469 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405785D-01
MO Center= -5.4D-01, -4.9D-01, 5.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.631537 3 C s 43 -13.175388 2 C s
159 11.729282 6 C s 101 -7.364073 4 C s
74 6.655620 3 C py 130 -6.314627 5 C s
75 5.568729 3 C pz 46 5.269090 2 C pz
161 4.279908 6 C py 220 4.264358 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.455061D-01
MO Center= -5.1D-01, 3.2D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.132423 2 C s 159 -10.497334 6 C s
132 -8.346792 5 C py 73 7.822750 3 C px
104 -7.610177 4 C pz 75 -7.335405 3 C pz
130 -7.247832 5 C s 46 -6.849102 2 C pz
323 6.142129 12 H s 101 6.081277 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492232D-01
MO Center= -2.9D-01, 2.4D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.780184 3 C s 130 -6.625568 5 C s
104 -5.495837 4 C pz 275 -4.951277 10 C s
323 4.942924 12 H s 103 -4.802090 4 C py
101 -4.666736 4 C s 159 4.558095 6 C s
102 4.139488 4 C px 393 -3.847530 19 H s
Vector 71 Occ=0.000000D+00 E= 1.505037D-01
MO Center= 4.9D-01, 1.3D+00, -6.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.266602 2 C s 159 -9.474908 6 C s
103 8.873827 4 C py 333 -8.633428 13 H s
132 -8.574499 5 C py 75 -7.867332 3 C pz
101 7.515887 4 C s 130 -6.675584 5 C s
102 5.912877 4 C px 343 5.696833 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601721D-01
MO Center= 4.2D-02, 5.4D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.399180 14 H s 132 -7.177592 5 C py
72 -5.878247 3 C s 162 -5.808830 6 C pz
133 5.692470 5 C pz 220 4.558261 8 C pz
103 4.450206 4 C py 333 -3.770304 13 H s
43 3.312653 2 C s 353 -3.037658 15 H s
Vector 73 Occ=0.000000D+00 E= 1.639390D-01
MO Center= 4.9D-01, -1.3D-01, 6.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.799369 2 C s 72 -16.791420 3 C s
159 -14.030358 6 C s 75 -10.493521 3 C pz
101 10.451950 4 C s 130 7.654440 5 C s
74 -5.311778 3 C py 133 -4.839039 5 C pz
219 -4.242714 8 C py 44 3.944099 2 C px
Vector 74 Occ=0.000000D+00 E= 1.642121D-01
MO Center= -4.7D-01, -1.1D+00, 5.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.964576 3 C s 130 -24.118108 5 C s
104 -11.053053 4 C pz 101 -10.081439 4 C s
74 9.296224 3 C py 393 -9.329194 19 H s
43 -8.147983 2 C s 159 7.828538 6 C s
102 7.170257 4 C px 323 5.804386 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708356D-01
MO Center= 3.5D-01, -5.7D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.006264 3 C s 103 5.195880 4 C py
130 -5.051642 5 C s 43 -4.512828 2 C s
333 -4.358416 13 H s 306 3.839286 11 C py
343 3.502094 14 H s 307 3.385508 11 C pz
132 -3.169822 5 C py 45 2.931921 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809834D-01
MO Center= -4.4D-01, 5.4D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.319052 2 C s 130 -9.852195 5 C s
72 7.095307 3 C s 75 -6.845125 3 C pz
133 -6.254773 5 C pz 102 6.105189 4 C px
333 5.728735 13 H s 104 -5.258168 4 C pz
159 -5.243187 6 C s 103 -4.818989 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824086D-01
MO Center= 5.2D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.407309 5 C s 43 -18.169263 2 C s
104 14.789141 4 C pz 72 -13.727269 3 C s
75 11.962575 3 C pz 159 9.774462 6 C s
132 8.394266 5 C py 73 -7.721928 3 C px
102 -7.487641 4 C px 131 -6.433310 5 C px
Vector 78 Occ=0.000000D+00 E= 1.927966D-01
MO Center= 1.7D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.869649 2 C s 72 -17.180021 3 C s
159 -15.153279 6 C s 101 9.068002 4 C s
46 -6.058160 2 C pz 73 5.438994 3 C px
131 5.052217 5 C px 74 -4.580335 3 C py
104 -4.580907 4 C pz 130 4.316161 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977816D-01
MO Center= -8.3D-02, -1.9D-02, 9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.525034 2 C s 75 -10.616524 3 C pz
159 -10.560097 6 C s 130 -10.206612 5 C s
73 10.148254 3 C px 161 -7.952921 6 C py
131 7.451740 5 C px 306 -6.571595 11 C py
133 -6.444502 5 C pz 104 -5.674928 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024033D-01
MO Center= 2.5D-01, 9.6D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.447528 3 C s 130 -37.475391 5 C s
104 -16.940705 4 C pz 101 -13.936015 4 C s
74 11.090145 3 C py 102 9.862782 4 C px
159 9.856972 6 C s 43 -8.042079 2 C s
161 6.700735 6 C py 75 -5.628087 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072570D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.570388 3 C s 130 -31.605155 5 C s
133 -14.388567 5 C pz 219 13.583543 8 C py
74 12.668236 3 C py 75 -12.667544 3 C pz
162 10.520489 6 C pz 104 -10.398316 4 C pz
101 -9.961578 4 C s 275 9.352641 10 C s
Vector 82 Occ=0.000000D+00 E= 2.241297D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.194745 2 C s 159 -16.321000 6 C s
72 -11.701136 3 C s 132 -10.024871 5 C py
219 -8.607381 8 C py 104 -8.449852 4 C pz
46 -7.570954 2 C pz 162 6.169074 6 C pz
101 6.006809 4 C s 102 5.769218 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350313D-01
MO Center= 4.2D-01, -4.2D-01, 3.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.473239 3 C s 219 -12.535378 8 C py
275 -11.523695 10 C s 130 -9.149289 5 C s
73 6.924519 3 C px 220 -5.753929 8 C pz
104 -5.076088 4 C pz 75 -4.819476 3 C pz
213 4.431422 8 C s 217 4.302336 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411065D-01
MO Center= 3.9D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.072984 5 C s 72 47.460570 3 C s
104 -26.264034 4 C pz 75 -24.074219 3 C pz
43 18.920161 2 C s 102 18.436110 4 C px
133 -15.716558 5 C pz 132 -14.094935 5 C py
73 12.684921 3 C px 103 11.439999 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461023D-01
MO Center= 6.0D-02, -9.3D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.391316 3 C s 130 -14.576223 5 C s
101 -14.420311 4 C s 159 13.233847 6 C s
43 -12.229623 2 C s 275 11.232740 10 C s
74 9.856636 3 C py 219 8.512986 8 C py
75 7.444834 3 C pz 104 -7.342764 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519399D-01
MO Center= 4.7D-01, -6.3D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.346085 5 C s 72 -22.125870 3 C s
104 12.346240 4 C pz 75 11.761167 3 C pz
132 10.962081 5 C py 73 -10.815891 3 C px
219 10.195642 8 C py 43 -9.886873 2 C s
306 -6.915877 11 C py 133 6.869117 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.576726D-01
MO Center= 2.3D-01, 2.5D-01, 6.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.715665 3 C s 130 -18.656984 5 C s
104 -11.786994 4 C pz 219 10.707294 8 C py
306 -8.507361 11 C py 101 -7.569680 4 C s
74 7.423308 3 C py 393 -5.874229 19 H s
102 4.824429 4 C px 73 4.704332 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617435D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.709943 2 C s 72 -44.297970 3 C s
159 -40.705255 6 C s 101 25.707089 4 C s
75 -20.375633 3 C pz 74 -16.235980 3 C py
161 -14.949097 6 C py 73 12.473217 3 C px
130 10.847323 5 C s 162 -10.730639 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670910D-01
MO Center= -3.5D-01, 1.3D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.044692 2 C s 159 -38.944762 6 C s
72 -25.798098 3 C s 75 -25.245005 3 C pz
101 22.371805 4 C s 132 -18.349209 5 C py
73 14.841441 3 C px 275 10.638336 10 C s
104 -9.783082 4 C pz 74 -9.359050 3 C py
Vector 90 Occ=0.000000D+00 E= 2.724562D-01
MO Center= -2.9D-01, 5.6D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.045661 3 C s 130 -15.341520 5 C s
43 -9.902134 2 C s 275 7.487580 10 C s
101 -7.381415 4 C s 133 -7.347916 5 C pz
307 7.140131 11 C pz 159 7.030359 6 C s
162 7.005757 6 C pz 74 5.518462 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771131D-01
MO Center= 7.5D-01, 7.2D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.673128 2 C s 159 -29.655880 6 C s
75 -23.040137 3 C pz 133 -16.345724 5 C pz
73 14.091731 3 C px 101 13.581815 4 C s
130 -13.480688 5 C s 104 -11.711207 4 C pz
131 10.189048 5 C px 161 -8.809706 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872872D-01
MO Center= -2.3D-02, -2.8D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.749392 3 C s 130 -24.922358 5 C s
275 -17.657677 10 C s 104 -13.978185 4 C pz
219 -10.103359 8 C py 102 8.817647 4 C px
132 -8.033113 5 C py 75 -7.145708 3 C pz
133 -6.435171 5 C pz 307 6.238226 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901750D-01
MO Center= -1.7D-01, 3.4D-01, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.902660 2 C s 130 -19.476668 5 C s
75 -15.050451 3 C pz 72 13.776607 3 C s
275 -13.422283 10 C s 132 -12.304646 5 C py
104 -11.927830 4 C pz 159 -10.426896 6 C s
73 9.253719 3 C px 102 7.535858 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935234D-01
MO Center= 2.7D-03, 7.5D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.360643 3 C pz 307 10.321527 11 C pz
219 -10.216621 8 C py 220 -10.207578 8 C pz
72 10.144186 3 C s 130 -8.593424 5 C s
133 -7.551676 5 C pz 73 5.988164 3 C px
162 5.931974 6 C pz 104 -5.628889 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045210D-01
MO Center= -4.2D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.342200 5 C s 43 -28.470928 2 C s
72 -26.555682 3 C s 104 25.657902 4 C pz
75 22.758693 3 C pz 132 21.409367 5 C py
159 16.743307 6 C s 102 -16.345946 4 C px
73 -13.623241 3 C px 46 9.601315 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135802D-01
MO Center= -3.1D-01, -1.3D+00, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.376809 3 C s 130 -12.223939 5 C s
43 -11.829840 2 C s 159 9.979353 6 C s
101 -8.434876 4 C s 74 7.282372 3 C py
275 5.612125 10 C s 161 4.940839 6 C py
160 -3.780962 6 C px 213 -3.685746 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231424D-01
MO Center= -5.3D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.852260 3 C s 130 -32.260764 5 C s
43 -21.885367 2 C s 159 20.215611 6 C s
101 -17.498003 4 C s 104 -14.623731 4 C pz
74 13.318509 3 C py 161 9.903372 6 C py
102 9.320060 4 C px 219 -6.578379 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290314D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.814225 3 C s 130 -32.316805 5 C s
43 17.399714 2 C s 104 -15.764977 4 C pz
75 -13.372282 3 C pz 133 -13.426606 5 C pz
74 12.651578 3 C py 102 9.909799 4 C px
73 8.241538 3 C px 131 7.978329 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388933D-01
MO Center= 4.0D-01, -3.8D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.845105 5 C s 72 -7.966025 3 C s
246 -6.021683 9 O s 132 5.721333 5 C py
161 -5.718205 6 C py 104 5.503153 4 C pz
343 -5.364232 14 H s 101 5.255639 4 C s
126 5.102924 5 C s 219 5.114624 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486254D-01
MO Center= 4.4D-01, -3.8D-01, -8.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.274310 2 C s 159 -16.971927 6 C s
72 -16.582341 3 C s 74 -13.526521 3 C py
219 -11.703986 8 C py 132 -10.575050 5 C py
101 10.485638 4 C s 306 9.703693 11 C py
75 -6.284619 3 C pz 103 5.722132 4 C py
Vector 101 Occ=0.000000D+00 E= 3.576154D-01
MO Center= 5.9D-01, -2.2D-01, -3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.818855 2 C s 72 -20.440657 3 C s
159 -17.815880 6 C s 103 -11.619926 4 C py
75 -11.486990 3 C pz 101 10.643952 4 C s
161 -10.147521 6 C py 246 -8.403007 9 O s
130 7.846885 5 C s 393 -7.440878 19 H s
Vector 102 Occ=0.000000D+00 E= 3.596178D-01
MO Center= -4.4D-01, 7.8D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.009204 3 C s 130 -22.914935 5 C s
159 21.714128 6 C s 43 -19.053034 2 C s
74 18.294301 3 C py 101 -16.031427 4 C s
306 -10.343841 11 C py 104 -8.275400 4 C pz
275 7.778304 10 C s 393 -6.464295 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634207D-01
MO Center= 1.2D-01, 5.0D-03, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.029102 2 C s 130 -12.043829 5 C s
104 -9.439579 4 C pz 132 -7.944008 5 C py
159 -7.899929 6 C s 75 -7.551506 3 C pz
102 6.171180 4 C px 72 5.409042 3 C s
103 5.274875 4 C py 188 -4.644841 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662816D-01
MO Center= -4.0D-02, 1.5D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.914430 2 C s 159 -20.448416 6 C s
75 -12.501121 3 C pz 162 -9.904589 6 C pz
104 -9.577629 4 C pz 72 -9.033659 3 C s
101 8.225422 4 C s 130 -8.243489 5 C s
73 7.843680 3 C px 161 -7.830730 6 C py
Vector 105 Occ=0.000000D+00 E= 3.811304D-01
MO Center= 9.1D-02, 1.2D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.942179 5 C s 72 21.741447 3 C s
43 10.381395 2 C s 104 -8.952062 4 C pz
132 -8.164360 5 C py 74 7.905914 3 C py
75 -7.490357 3 C pz 188 7.190979 7 O s
14 -5.964346 1 O s 102 5.981567 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864276D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.102689 3 C s 130 -10.706339 5 C s
104 -5.704239 4 C pz 68 4.893019 3 C s
103 4.165200 4 C py 75 -3.782369 3 C pz
102 3.597709 4 C px 300 -3.418588 11 C s
275 -3.082316 10 C s 97 2.932945 4 C s
Vector 107 Occ=0.000000D+00 E= 3.927294D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.571577 3 C s 159 23.197863 6 C s
43 -22.921521 2 C s 101 -16.123214 4 C s
130 -14.338090 5 C s 74 13.494890 3 C py
219 9.442252 8 C py 275 9.427046 10 C s
75 8.488092 3 C pz 306 -6.972463 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291489D-01
MO Center= -2.3D-01, -5.4D-01, -4.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.919764 5 C s 72 -12.129570 3 C s
75 11.918117 3 C pz 43 -10.669115 2 C s
104 8.207286 4 C pz 159 8.126913 6 C s
73 -7.283946 3 C px 133 6.628154 5 C pz
300 6.275779 11 C s 102 -5.369244 4 C px
Vector 109 Occ=0.000000D+00 E= 4.383910D-01
MO Center= -2.6D-02, -8.0D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.652512 2 C s 159 -7.701762 6 C s
72 -6.538949 3 C s 306 -4.757818 11 C py
39 -4.603651 2 C s 75 -4.595254 3 C pz
300 4.499293 11 C s 219 3.818882 8 C py
188 3.647651 7 O s 101 3.379804 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479622D-01
MO Center= 3.1D-01, -2.0D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.005474 2 C s 159 -28.117180 6 C s
75 -20.884676 3 C pz 101 15.149791 4 C s
72 -13.564758 3 C s 73 12.361194 3 C px
74 -10.207473 3 C py 188 8.865804 7 O s
132 -8.672580 5 C py 133 -8.327427 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606518D-01
MO Center= 4.2D-02, 1.2D+00, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.097363 5 C s 72 -12.017951 3 C s
75 7.536224 3 C pz 104 5.811192 4 C pz
132 4.684934 5 C py 213 4.591326 8 C s
73 -4.529064 3 C px 14 -4.452955 1 O s
43 -4.389037 2 C s 219 -4.286149 8 C py
Vector 112 Occ=0.000000D+00 E= 4.663465D-01
MO Center= 7.8D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.343368 2 C s 300 6.824626 11 C s
159 -6.018863 6 C s 188 5.378833 7 O s
155 -5.341885 6 C s 97 -4.538334 4 C s
162 4.532396 6 C pz 213 -4.092302 8 C s
130 -3.491047 5 C s 75 -3.228762 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803066D-01
MO Center= -5.0D-01, 9.6D-01, 7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.713395 3 C s 43 -15.868666 2 C s
159 13.089049 6 C s 130 -10.408765 5 C s
39 -7.462632 2 C s 101 -7.172614 4 C s
14 5.394568 1 O s 126 5.242261 5 C s
74 4.971982 3 C py 188 -4.976903 7 O s
Vector 114 Occ=0.000000D+00 E= 4.842618D-01
MO Center= 1.3D-01, 6.2D-01, -2.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.309315 2 C s 219 -4.390067 8 C py
300 4.247000 11 C s 126 4.132719 5 C s
97 -3.987916 4 C s 75 -3.903709 3 C pz
159 -3.424861 6 C s 271 -3.321015 10 C s
275 -3.123182 10 C s 101 3.008275 4 C s
Vector 115 Occ=0.000000D+00 E= 5.044774D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.619987 4 C s 75 12.452656 3 C pz
130 12.041502 5 C s 43 -9.751059 2 C s
126 -8.260244 5 C s 159 8.187342 6 C s
73 -7.881746 3 C px 132 7.308019 5 C py
300 6.957455 11 C s 72 -5.992259 3 C s
center of mass
--------------
x = 0.06245759 y = 0.06905481 z = 0.08830169
moments of inertia (a.u.)
------------------
2950.406295188133 383.047209049063 677.169092627713
383.047209049063 1630.458693089136 -892.946385626704
677.169092627713 -892.946385626704 2143.120380073933
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.630429 -2.678567 -2.678567 5.987564
1 0 1 0 -0.867911 -0.672959 -0.672959 0.478006
1 0 0 1 -1.522271 -1.913360 -1.913360 2.304449
2 2 0 0 -47.735693 -136.187966 -136.187966 224.640238
2 1 1 0 5.483192 98.615172 98.615172 -191.747152
2 1 0 1 -1.859246 181.277061 181.277061 -364.413369
2 0 2 0 -51.893963 -500.256532 -500.256532 948.619101
2 0 1 1 -6.295277 -239.316904 -239.316904 472.338531
2 0 0 2 -46.131082 -355.436712 -355.436712 664.742342
Line search:
step= 1.00 grad=-1.8D-06 hess= 1.5D-07 energy= -535.491393 mode=accept
new step= 1.00 predicted energy= -535.491393
--------
Step 36
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33765444 2.73741369 2.50923913
2 C 6.0000 -1.22335038 1.55710028 2.26056040
3 C 6.0000 -0.52190078 1.00467084 1.08899578
4 C 6.0000 0.08593976 1.84154822 0.14926996
5 C 6.0000 0.74066456 1.28047540 -0.92803149
6 C 6.0000 0.80908942 -0.10594904 -1.09906950
7 O 8.0000 1.50502625 -0.65090018 -2.14280843
8 C 6.0000 0.17815594 -0.95756594 -0.17525219
9 O 8.0000 0.17391409 -2.32055391 -0.20308581
10 C 6.0000 0.25399416 -3.04201140 -1.43766610
11 C 6.0000 -0.46959714 -0.37590973 0.91055449
12 H 1.0000 -1.66265119 0.79683114 2.93656559
13 H 1.0000 0.03985555 2.91232920 0.28270788
14 H 1.0000 1.23068269 1.91427356 -1.65849084
15 H 1.0000 1.86976108 0.05622596 -2.68383208
16 H 1.0000 0.01634280 -4.06980020 -1.17758856
17 H 1.0000 1.24759186 -2.98972698 -1.87265338
18 H 1.0000 -0.47955128 -2.67018459 -2.15416961
19 H 1.0000 -0.94180945 -1.03882670 1.62399565
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3795981699
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.9875638310 0.4780061781 2.3044487306
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29009E-07
Largest S eigenvalue : 8.43943E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.55D-06 6.03D-06 8.44D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1940.5
Time prior to 1st pass: 1940.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913926712 -1.12D+03 1.10D-06 6.44D-08 1945.5
d= 0,ls=0.0,diis 2 -535.4913926491 2.20D-08 7.44D-07 2.88D-07 1950.4
Total DFT energy = -535.491392649109
One electron energy = -1881.093369359786
Coulomb energy = 836.460510680032
Exchange-Corr. energy = -72.238132139207
Nuclear repulsion energy = 581.379598169851
Numeric. integr. density = 79.999990294325
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019334D+01
MO Center= -2.8D-01, 1.3D+00, 7.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.438379 3 C s 88 -0.354505 4 C s
60 0.351062 3 C s 89 -0.283944 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097666D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467113 7 O s 184 0.319996 7 O s
238 0.182288 9 O s 176 -0.158518 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070965D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469850 9 O s 242 0.325541 9 O s
180 -0.200611 7 O s 184 -0.163092 7 O s
213 0.158560 8 C s 234 -0.158663 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046818D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483220 1 O s 10 0.315304 1 O s
35 0.215129 2 C s 2 -0.164865 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780798D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221770 3 C s 296 0.216785 11 C s
93 0.209620 4 C s 122 0.198414 5 C s
151 0.173779 6 C s 209 0.172681 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804527D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260153 8 C s 93 0.236894 4 C s
122 0.202599 5 C s 267 0.192581 10 C s
296 -0.177543 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783974D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270801 3 C s 151 -0.249837 6 C s
122 -0.210367 5 C s 296 0.175788 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111548D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332516 10 C s 93 -0.170200 4 C s
151 0.156787 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672119D-01
MO Center= 6.9D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218293 11 C s 35 0.201490 2 C s
151 0.174373 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445811D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229585 4 C s 35 -0.188941 2 C s
122 -0.188115 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805172D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223930 2 C s 209 0.171720 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745914D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194352 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343010D-01
MO Center= -9.2D-02, 8.6D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121630 9 O py 38 0.120302 2 C pz
321 0.111028 12 H s 96 -0.109521 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088056D-01
MO Center= -1.4D-02, -5.1D-01, 6.3D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163225 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911749D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192131 3 C s 130 -0.154806 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815275D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181253 9 O px 268 0.180459 10 C px
243 0.156717 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594715D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139193 6 C s 299 0.137824 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501908D-01
MO Center= -1.2D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127305 7 O py 298 0.119679 11 C py
8 0.118748 1 O py 10 0.115140 1 O s
391 -0.115661 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449459D-01
MO Center= 4.5D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140703 10 C py 268 0.126901 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342846D-01
MO Center= 4.8D-01, -3.6D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192675 7 O px 185 0.168473 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216383D-01
MO Center= -8.0D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190963 1 O py 72 -0.179348 3 C s
182 -0.164156 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065916D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219174 1 O px 36 0.188346 2 C px
11 0.182023 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957882D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194216 7 O py 186 0.160000 7 O py
96 -0.150950 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857517D-01
MO Center= 6.3D-03, 2.2D-01, 1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183385 4 C py 66 -0.154418 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703068D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146584 7 O px 185 0.136183 7 O px
239 -0.132196 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437563D-01
MO Center= 1.2D-01, -6.2D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188772 9 O pz 245 0.175006 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.265164D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252796 9 O px 243 0.238901 9 O px
235 0.174110 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661241D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188966 5 C px 297 -0.178752 11 C px
127 0.167375 5 C px 301 -0.156358 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620216D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325190 1 O pz 13 0.302906 1 O pz
5 0.225162 1 O pz 43 0.204699 2 C s
7 -0.179869 1 O px 11 -0.167659 1 O px
322 -0.164621 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358922D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207395 9 O px 243 0.203652 9 O px
210 -0.162109 8 C px 214 -0.157473 8 C px
Vector 41 Occ=0.000000D+00 E=-6.740056D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274332 2 C px 156 0.208533 6 C px
11 -0.201602 1 O px 36 0.202382 2 C px
102 -0.188379 4 C px 7 -0.186204 1 O px
73 0.184877 3 C px 42 0.167035 2 C pz
152 0.156448 6 C px 158 0.153423 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.007355D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.529778 8 C py 305 -0.477058 11 C px
275 0.467853 10 C s 131 -0.429087 5 C px
220 0.426923 8 C pz 102 0.340068 4 C px
218 0.341643 8 C px 307 -0.315480 11 C pz
133 -0.302468 5 C pz 127 -0.280389 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471987D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718424 14 H s 275 -1.552331 10 C s
43 -1.096435 2 C s 353 1.088878 15 H s
133 1.073733 5 C pz 75 0.910492 3 C pz
131 -0.779971 5 C px 219 -0.695676 8 C py
383 0.573752 18 H s 132 -0.567261 5 C py
Vector 44 Occ=0.000000D+00 E=-3.144262D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.219497 10 C s 43 1.845904 2 C s
393 -1.614490 19 H s 383 -1.487268 18 H s
363 -1.387252 16 H s 130 -1.379477 5 C s
343 1.125865 14 H s 75 -1.076025 3 C pz
306 -1.052556 11 C py 307 1.047481 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.506416D-03
MO Center= -3.4D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.505882 3 C s 343 -2.391677 14 H s
43 2.348075 2 C s 133 -2.060089 5 C pz
393 -1.998869 19 H s 323 -1.957361 12 H s
75 -1.690058 3 C pz 130 -1.416226 5 C s
306 -1.378667 11 C py 131 1.353542 5 C px
Vector 46 Occ=0.000000D+00 E= 1.493366D-02
MO Center= -4.1D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.260240 5 C s 275 2.233841 10 C s
333 -2.211135 13 H s 393 2.087362 19 H s
43 -1.897674 2 C s 343 -1.676549 14 H s
72 -1.629590 3 C s 306 1.559225 11 C py
103 1.476327 4 C py 383 -1.241682 18 H s
Vector 47 Occ=0.000000D+00 E= 2.313528D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.492238 3 C s 130 -2.401520 5 C s
383 -2.384684 18 H s 363 2.167277 16 H s
275 -1.722504 10 C s 373 1.547820 17 H s
219 -1.219478 8 C py 75 -1.151233 3 C pz
102 0.952429 4 C px 104 -0.897588 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730839D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.527335 3 C s 130 -5.300724 5 C s
323 2.875093 12 H s 43 -2.457613 2 C s
104 -2.458767 4 C pz 101 -2.187714 4 C s
162 1.826312 6 C pz 393 -1.796135 19 H s
74 1.420169 3 C py 159 1.404668 6 C s
Vector 49 Occ=0.000000D+00 E= 2.923404D-02
MO Center= 1.7D-01, -9.0D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.100743 5 C s 43 2.978475 2 C s
363 2.973249 16 H s 333 -2.718253 13 H s
103 2.696957 4 C py 275 2.609023 10 C s
159 -2.324406 6 C s 277 1.922183 10 C py
393 1.826383 19 H s 373 -1.787413 17 H s
Vector 50 Occ=0.000000D+00 E= 3.753869D-02
MO Center= -5.6D-02, -6.6D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.188157 2 C s 159 -2.378352 6 C s
383 2.364226 18 H s 75 -2.024875 3 C pz
373 -1.990614 17 H s 333 -1.751355 13 H s
72 -1.535370 3 C s 101 1.468025 4 C s
132 -1.242068 5 C py 103 1.224593 4 C py
Vector 51 Occ=0.000000D+00 E= 4.841406D-02
MO Center= -8.3D-02, -2.2D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.099564 3 C s 343 -3.600400 14 H s
393 -3.439596 19 H s 130 -3.265048 5 C s
363 3.185488 16 H s 373 -2.766583 17 H s
333 2.726183 13 H s 133 -2.452031 5 C pz
307 2.104853 11 C pz 103 -2.032333 4 C py
Vector 52 Occ=0.000000D+00 E= 5.667025D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.094404 14 H s 333 -4.240465 13 H s
132 -3.715394 5 C py 219 -3.012442 8 C py
101 2.737041 4 C s 103 2.723954 4 C py
393 -2.724590 19 H s 323 2.662422 12 H s
74 -2.213513 3 C py 353 -2.169753 15 H s
Vector 53 Occ=0.000000D+00 E= 6.017087D-02
MO Center= -9.9D-03, 3.6D-01, 9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.863856 3 C s 130 -4.551151 5 C s
343 3.188598 14 H s 393 -2.966807 19 H s
333 -2.392752 13 H s 104 -2.377686 4 C pz
323 2.226721 12 H s 73 2.166626 3 C px
373 2.025727 17 H s 103 2.012326 4 C py
Vector 54 Occ=0.000000D+00 E= 6.681246D-02
MO Center= 5.3D-01, -7.0D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.285187 3 C s 43 -8.125047 2 C s
130 -6.181266 5 C s 101 -5.801255 4 C s
159 5.720156 6 C s 74 3.618415 3 C py
161 2.406794 6 C py 275 2.232779 10 C s
73 -1.963566 3 C px 46 1.838537 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.112792D-02
MO Center= -8.2D-01, 4.8D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.603573 3 C s 130 -8.490804 5 C s
101 -3.529945 4 C s 43 -3.261915 2 C s
104 -2.856902 4 C pz 75 -2.739922 3 C pz
159 2.421170 6 C s 307 2.370985 11 C pz
393 -2.328803 19 H s 102 2.231752 4 C px
Vector 56 Occ=0.000000D+00 E= 8.434268D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.091734 2 C s 75 -10.955490 3 C pz
159 -9.451072 6 C s 133 -8.528205 5 C pz
73 6.936035 3 C px 101 6.136925 4 C s
343 -5.643042 14 H s 131 5.512547 5 C px
130 -4.981405 5 C s 161 -4.405625 6 C py
Vector 57 Occ=0.000000D+00 E= 8.664010D-02
MO Center= -5.9D-02, 9.9D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.914872 2 C s 159 -8.961555 6 C s
101 6.533502 4 C s 75 -5.597433 3 C pz
72 -4.747761 3 C s 74 -3.989466 3 C py
333 -3.935540 13 H s 132 -3.896104 5 C py
133 -3.511854 5 C pz 103 3.022015 4 C py
Vector 58 Occ=0.000000D+00 E= 9.590342D-02
MO Center= -2.7D-01, -8.9D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.828147 2 C s 219 6.589225 8 C py
306 -4.272378 11 C py 275 3.964195 10 C s
75 -3.741516 3 C pz 373 3.578076 17 H s
133 -3.439791 5 C pz 383 -3.237293 18 H s
393 -3.205626 19 H s 130 -2.965408 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010713D-01
MO Center= 3.7D-01, -3.9D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.579988 2 C s 219 5.214448 8 C py
159 -3.307107 6 C s 306 -3.039935 11 C py
275 3.008850 10 C s 131 2.900484 5 C px
343 -2.842363 14 H s 160 -2.826888 6 C px
133 -2.551802 5 C pz 75 -2.317450 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054854D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.123254 2 C s 75 -9.505211 3 C pz
159 -9.159843 6 C s 133 -7.446977 5 C pz
275 -7.440216 10 C s 393 -6.526496 19 H s
130 -6.218054 5 C s 73 5.742091 3 C px
162 5.173385 6 C pz 101 5.092933 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122883D-01
MO Center= 5.9D-01, 1.1D+00, -7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.996198 2 C s 72 -13.617773 3 C s
159 -12.557287 6 C s 132 -6.244956 5 C py
343 5.792729 14 H s 101 5.485497 4 C s
46 -4.672311 2 C pz 75 -4.590350 3 C pz
74 -4.282649 3 C py 161 -4.039980 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142539D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.848119 3 C s 275 8.853959 10 C s
307 6.262014 11 C pz 393 -6.215886 19 H s
130 -5.382618 5 C s 306 -4.781751 11 C py
305 -4.402407 11 C px 323 -3.777139 12 H s
75 -3.383358 3 C pz 74 3.004258 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188601D-01
MO Center= 4.0D-01, 5.9D-01, -7.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.158379 3 C s 130 -10.372495 5 C s
159 7.524137 6 C s 275 6.792060 10 C s
43 -6.309293 2 C s 101 -5.797119 4 C s
74 5.612032 3 C py 104 -3.871802 4 C pz
103 3.512887 4 C py 343 -3.364369 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260294D-01
MO Center= 5.8D-03, -1.7D+00, -5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.118873 3 C s 43 -14.574133 2 C s
130 -14.574062 5 C s 275 -12.309158 10 C s
159 12.007323 6 C s 219 -8.568933 8 C py
101 -7.292253 4 C s 162 5.851564 6 C pz
74 5.602180 3 C py 307 4.937946 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280399D-01
MO Center= -2.9D-01, -8.7D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.925371 2 C s 159 -9.496710 6 C s
72 -6.703977 3 C s 275 -5.446121 10 C s
101 5.205589 4 C s 75 -4.734969 3 C pz
219 4.386044 8 C py 73 4.217424 3 C px
306 -4.197327 11 C py 161 -3.817874 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314971D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.765597 3 C s 130 -6.475818 5 C s
43 4.617815 2 C s 323 -3.960475 12 H s
104 -3.796514 4 C pz 363 3.412754 16 H s
219 3.290075 8 C py 74 3.254629 3 C py
277 2.837061 10 C py 131 2.687378 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395870D-01
MO Center= -5.4D-02, -8.9D-01, 5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.307988 16 H s 277 3.998213 10 C py
373 -3.447100 17 H s 275 2.903375 10 C s
305 -2.432257 11 C px 306 2.340529 11 C py
43 -2.263589 2 C s 162 2.110036 6 C pz
74 -2.079910 3 C py 383 -2.012374 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405781D-01
MO Center= -5.4D-01, -4.9D-01, 5.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.631437 3 C s 43 -13.173316 2 C s
159 11.727927 6 C s 101 -7.363098 4 C s
74 6.655401 3 C py 130 -6.315788 5 C s
75 5.567588 3 C pz 46 5.267993 2 C pz
161 4.280036 6 C py 220 4.264034 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.455061D-01
MO Center= -5.1D-01, 3.2D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.136552 2 C s 159 -10.500788 6 C s
132 -8.347677 5 C py 73 7.823311 3 C px
104 -7.609368 4 C pz 75 -7.337107 3 C pz
130 -7.245693 5 C s 46 -6.849954 2 C pz
323 6.141967 12 H s 101 6.083842 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492233D-01
MO Center= -2.9D-01, 2.4D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.778834 3 C s 130 -6.628224 5 C s
104 -5.497965 4 C pz 275 -4.953610 10 C s
323 4.942727 12 H s 103 -4.798319 4 C py
101 -4.662900 4 C s 159 4.553334 6 C s
102 4.141842 4 C px 393 -3.847017 19 H s
Vector 71 Occ=0.000000D+00 E= 1.505022D-01
MO Center= 4.9D-01, 1.3D+00, -6.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.268434 2 C s 159 -9.476995 6 C s
103 8.875874 4 C py 333 -8.635037 13 H s
132 -8.575457 5 C py 75 -7.867700 3 C pz
101 7.517851 4 C s 130 -6.673347 5 C s
102 5.911422 4 C px 343 5.696949 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601714D-01
MO Center= 4.2D-02, 5.4D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.399561 14 H s 132 -7.176659 5 C py
72 -5.878340 3 C s 162 -5.809880 6 C pz
133 5.693890 5 C pz 220 4.558863 8 C pz
103 4.450097 4 C py 333 -3.770169 13 H s
43 3.309971 2 C s 353 -3.037903 15 H s
Vector 73 Occ=0.000000D+00 E= 1.639387D-01
MO Center= 4.9D-01, -1.3D-01, 6.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.807907 2 C s 72 -16.818764 3 C s
159 -14.038275 6 C s 75 -10.491087 3 C pz
101 10.461312 4 C s 130 7.674706 5 C s
74 -5.320088 3 C py 133 -4.836376 5 C pz
219 -4.243863 8 C py 44 3.944190 2 C px
Vector 74 Occ=0.000000D+00 E= 1.642123D-01
MO Center= -4.7D-01, -1.1D+00, 5.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.949867 3 C s 130 -24.110929 5 C s
104 -11.050738 4 C pz 101 -10.073012 4 C s
74 9.291500 3 C py 393 -9.332248 19 H s
43 -8.135524 2 C s 159 7.817577 6 C s
102 7.171318 4 C px 323 5.806734 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708354D-01
MO Center= 3.5D-01, -5.7D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.006616 3 C s 103 5.195772 4 C py
130 -5.052007 5 C s 43 -4.513077 2 C s
333 -4.358257 13 H s 306 3.839303 11 C py
343 3.502270 14 H s 307 3.385687 11 C pz
132 -3.169967 5 C py 45 2.931992 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809831D-01
MO Center= -4.4D-01, 5.4D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.309863 2 C s 130 -9.846868 5 C s
72 7.094168 3 C s 75 -6.840367 3 C pz
133 -6.252701 5 C pz 102 6.103093 4 C px
333 5.729255 13 H s 104 -5.253350 4 C pz
159 -5.237549 6 C s 103 -4.819957 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824081D-01
MO Center= 5.2D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.410466 5 C s 43 -18.175237 2 C s
104 14.791099 4 C pz 72 -13.728480 3 C s
75 11.965306 3 C pz 159 9.777371 6 C s
132 8.394930 5 C py 73 -7.722908 3 C px
102 -7.489664 4 C px 131 -6.433983 5 C px
Vector 78 Occ=0.000000D+00 E= 1.927954D-01
MO Center= 1.7D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.866565 2 C s 72 -17.176689 3 C s
159 -15.151084 6 C s 101 9.066329 4 C s
46 -6.057386 2 C pz 73 5.438120 3 C px
131 5.051790 5 C px 74 -4.579303 3 C py
104 -4.580600 4 C pz 130 4.314763 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977813D-01
MO Center= -8.3D-02, -2.0D-02, 9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.526851 2 C s 75 -10.616416 3 C pz
159 -10.561243 6 C s 130 -10.205045 5 C s
73 10.148457 3 C px 161 -7.953348 6 C py
131 7.451703 5 C px 306 -6.571916 11 C py
133 -6.444357 5 C pz 104 -5.674613 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024032D-01
MO Center= 2.5D-01, 9.6D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.448105 3 C s 130 -37.476565 5 C s
104 -16.941584 4 C pz 101 -13.935810 4 C s
74 11.090364 3 C py 102 9.863335 4 C px
159 9.856152 6 C s 43 -8.040514 2 C s
161 6.700274 6 C py 75 -5.628912 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072550D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.570895 3 C s 130 -31.604193 5 C s
133 -14.387595 5 C pz 219 13.583201 8 C py
74 12.668519 3 C py 75 -12.666212 3 C pz
162 10.520311 6 C pz 104 -10.397030 4 C pz
101 -9.962569 4 C s 275 9.352747 10 C s
Vector 82 Occ=0.000000D+00 E= 2.241296D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.195214 2 C s 159 -16.321463 6 C s
72 -11.704572 3 C s 132 -10.024269 5 C py
219 -8.606218 8 C py 104 -8.448678 4 C pz
46 -7.571075 2 C pz 162 6.168782 6 C pz
101 6.007280 4 C s 102 5.768532 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350311D-01
MO Center= 4.2D-01, -4.2D-01, 3.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.469149 3 C s 219 -12.536005 8 C py
275 -11.524044 10 C s 130 -9.145989 5 C s
73 6.924444 3 C px 220 -5.753825 8 C pz
104 -5.074645 4 C pz 75 -4.818800 3 C pz
213 4.431227 8 C s 217 4.302523 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411047D-01
MO Center= 3.9D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.069933 5 C s 72 47.456512 3 C s
104 -26.262574 4 C pz 75 -24.075610 3 C pz
43 18.922663 2 C s 102 18.434876 4 C px
133 -15.717517 5 C pz 132 -14.094936 5 C py
73 12.686239 3 C px 103 11.440299 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461021D-01
MO Center= 6.0D-02, -9.3D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.399098 3 C s 130 -14.583840 5 C s
101 -14.421136 4 C s 159 13.233496 6 C s
43 -12.227490 2 C s 275 11.232654 10 C s
74 9.858074 3 C py 219 8.513296 8 C py
75 7.441373 3 C pz 104 -7.346794 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519378D-01
MO Center= 4.7D-01, -6.4D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.343111 5 C s 72 -22.126064 3 C s
104 12.343596 4 C pz 75 11.757338 3 C pz
132 10.961668 5 C py 73 -10.812411 3 C px
219 10.198308 8 C py 43 -9.879545 2 C s
306 -6.917993 11 C py 133 6.866525 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.576706D-01
MO Center= 2.3D-01, 2.5D-01, 6.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.714698 3 C s 130 -18.662863 5 C s
104 -11.791005 4 C pz 219 10.705219 8 C py
306 -8.505884 11 C py 101 -7.564979 4 C s
74 7.420659 3 C py 393 -5.873756 19 H s
102 4.826377 4 C px 73 4.710303 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617430D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.711781 2 C s 72 -44.301246 3 C s
159 -40.707206 6 C s 101 25.708603 4 C s
75 -20.376340 3 C pz 74 -16.237321 3 C py
161 -14.949383 6 C py 73 12.473300 3 C px
130 10.849232 5 C s 162 -10.730602 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670914D-01
MO Center= -3.5D-01, 1.3D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.044206 2 C s 159 -38.944472 6 C s
72 -25.795428 3 C s 75 -25.246086 3 C pz
101 22.371729 4 C s 132 -18.349510 5 C py
73 14.841921 3 C px 275 10.638261 10 C s
104 -9.783358 4 C pz 74 -9.358775 3 C py
Vector 90 Occ=0.000000D+00 E= 2.724570D-01
MO Center= -2.9D-01, 5.6D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.045709 3 C s 130 -15.341041 5 C s
43 -9.901772 2 C s 275 7.485313 10 C s
101 -7.380920 4 C s 133 -7.349929 5 C pz
307 7.139313 11 C pz 159 7.029438 6 C s
162 7.005954 6 C pz 74 5.517556 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771108D-01
MO Center= 7.5D-01, 7.2D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.673011 2 C s 159 -29.655147 6 C s
75 -23.040472 3 C pz 133 -16.346168 5 C pz
73 14.091966 3 C px 101 13.581292 4 C s
130 -13.483334 5 C s 104 -11.712461 4 C pz
131 10.189236 5 C px 161 -8.809200 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872868D-01
MO Center= -2.2D-02, -2.8D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.754326 3 C s 130 -24.929020 5 C s
275 -17.661897 10 C s 104 -13.982471 4 C pz
219 -10.106635 8 C py 102 8.820387 4 C px
132 -8.037169 5 C py 75 -7.151233 3 C pz
133 -6.437478 5 C pz 307 6.240915 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901757D-01
MO Center= -1.7D-01, 3.4D-01, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.900011 2 C s 130 -19.470883 5 C s
75 -15.048373 3 C pz 72 13.770884 3 C s
275 -13.417984 10 C s 132 -12.301834 5 C py
104 -11.924481 4 C pz 159 -10.426360 6 C s
73 9.252601 3 C px 102 7.533642 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935227D-01
MO Center= 2.4D-03, 7.5D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.355795 3 C pz 307 10.319311 11 C pz
219 -10.214415 8 C py 220 -10.205596 8 C pz
72 10.138382 3 C s 130 -8.586559 5 C s
133 -7.548937 5 C pz 73 5.985482 3 C px
162 5.930849 6 C pz 104 -5.624720 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045205D-01
MO Center= -4.2D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.344826 5 C s 43 -28.472065 2 C s
72 -26.558265 3 C s 104 25.659476 4 C pz
75 22.759888 3 C pz 132 21.409778 5 C py
159 16.743865 6 C s 102 -16.346982 4 C px
73 -13.623905 3 C px 46 9.601586 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135811D-01
MO Center= -3.1D-01, -1.3D+00, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.376577 3 C s 130 -12.222331 5 C s
43 -11.832426 2 C s 159 9.981201 6 C s
101 -8.435225 4 C s 74 7.282361 3 C py
275 5.612406 10 C s 161 4.940924 6 C py
160 -3.780643 6 C px 213 -3.685580 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231431D-01
MO Center= -5.3D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.848346 3 C s 130 -32.256346 5 C s
43 -21.888034 2 C s 159 20.217147 6 C s
101 -17.497763 4 C s 104 -14.621261 4 C pz
74 13.317474 3 C py 161 9.903303 6 C py
102 9.318530 4 C px 219 -6.577359 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290312D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.815356 3 C s 130 -32.316777 5 C s
43 17.397693 2 C s 104 -15.764897 4 C pz
75 -13.371516 3 C pz 133 -13.426374 5 C pz
74 12.651504 3 C py 102 9.909712 4 C px
73 8.241127 3 C px 131 7.978274 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388929D-01
MO Center= 4.0D-01, -3.8D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.848601 5 C s 72 -7.971820 3 C s
246 -6.021418 9 O s 132 5.721698 5 C py
161 -5.719228 6 C py 104 5.504639 4 C pz
343 -5.364197 14 H s 101 5.257382 4 C s
126 5.103459 5 C s 219 5.115134 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486246D-01
MO Center= 4.4D-01, -3.8D-01, -8.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.272846 2 C s 159 -16.971862 6 C s
72 -16.587575 3 C s 74 -13.528189 3 C py
219 -11.703943 8 C py 132 -10.574053 5 C py
101 10.486616 4 C s 306 9.704895 11 C py
75 -6.282916 3 C pz 103 5.722755 4 C py
Vector 101 Occ=0.000000D+00 E= 3.576141D-01
MO Center= 5.9D-01, -2.2D-01, -3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.814474 2 C s 72 -20.432218 3 C s
159 -17.811409 6 C s 103 -11.619188 4 C py
75 -11.486312 3 C pz 101 10.641216 4 C s
161 -10.146273 6 C py 246 -8.402692 9 O s
130 7.842467 5 C s 393 -7.441412 19 H s
Vector 102 Occ=0.000000D+00 E= 3.596175D-01
MO Center= -4.4D-01, 7.7D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.011126 3 C s 130 -22.912672 5 C s
159 21.719350 6 C s 43 -19.060779 2 C s
74 18.295528 3 C py 101 -16.034029 4 C s
306 -10.342759 11 C py 104 -8.272855 4 C pz
275 7.780172 10 C s 393 -6.463209 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634199D-01
MO Center= 1.2D-01, 5.5D-03, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.035797 2 C s 130 -12.051433 5 C s
104 -9.444672 4 C pz 132 -7.945248 5 C py
159 -7.901660 6 C s 75 -7.553702 3 C pz
102 6.174201 4 C px 72 5.415069 3 C s
103 5.271774 4 C py 188 -4.648926 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662795D-01
MO Center= -4.0D-02, 1.6D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.909408 2 C s 159 -20.446684 6 C s
75 -12.498339 3 C pz 162 -9.903043 6 C pz
104 -9.573165 4 C pz 72 -9.039392 3 C s
101 8.224781 4 C s 130 -8.236201 5 C s
73 7.842142 3 C px 161 -7.830909 6 C py
Vector 105 Occ=0.000000D+00 E= 3.811301D-01
MO Center= 9.1D-02, 1.2D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.944844 5 C s 72 21.743168 3 C s
43 10.384204 2 C s 104 -8.953836 4 C pz
132 -8.165314 5 C py 74 7.906480 3 C py
75 -7.492137 3 C pz 188 7.190313 7 O s
14 -5.964216 1 O s 102 5.982637 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864271D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.104154 3 C s 130 -10.707581 5 C s
104 -5.705372 4 C pz 68 4.893148 3 C s
103 4.164462 4 C py 75 -3.782311 3 C pz
102 3.598351 4 C px 300 -3.418839 11 C s
275 -3.081539 10 C s 97 2.933262 4 C s
Vector 107 Occ=0.000000D+00 E= 3.927285D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.569075 3 C s 159 23.195713 6 C s
43 -22.918905 2 C s 101 -16.122000 4 C s
130 -14.337323 5 C s 74 13.494238 3 C py
219 9.442297 8 C py 275 9.426944 10 C s
75 8.487215 3 C pz 306 -6.972448 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291493D-01
MO Center= -2.3D-01, -5.4D-01, -4.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.920234 5 C s 72 -12.128680 3 C s
75 11.919545 3 C pz 43 -10.671706 2 C s
104 8.207962 4 C pz 159 8.128886 6 C s
73 -7.284814 3 C px 133 6.628665 5 C pz
300 6.275362 11 C s 102 -5.369661 4 C px
Vector 109 Occ=0.000000D+00 E= 4.383917D-01
MO Center= -2.6D-02, -8.0D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.655621 2 C s 159 -7.704387 6 C s
72 -6.542265 3 C s 306 -4.757643 11 C py
39 -4.603409 2 C s 75 -4.596454 3 C pz
300 4.499704 11 C s 219 3.818654 8 C py
188 3.648500 7 O s 101 3.381469 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479601D-01
MO Center= 3.1D-01, -2.0D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.005023 2 C s 159 -28.117083 6 C s
75 -20.883552 3 C pz 101 15.150205 4 C s
72 -13.567186 3 C s 73 12.360476 3 C px
74 -10.208071 3 C py 188 8.865339 7 O s
132 -8.672322 5 C py 133 -8.326830 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606510D-01
MO Center= 4.2D-02, 1.2D+00, 3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.097778 5 C s 72 -12.016393 3 C s
75 7.537642 3 C pz 104 5.811716 4 C pz
132 4.685438 5 C py 213 4.592090 8 C s
73 -4.529923 3 C px 14 -4.452786 1 O s
43 -4.392107 2 C s 219 -4.286214 8 C py
Vector 112 Occ=0.000000D+00 E= 4.663447D-01
MO Center= 7.8D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.343668 2 C s 300 6.824325 11 C s
159 -6.018984 6 C s 188 5.378415 7 O s
155 -5.341645 6 C s 97 -4.538338 4 C s
162 4.531901 6 C pz 213 -4.091410 8 C s
130 -3.490552 5 C s 75 -3.228713 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803068D-01
MO Center= -5.0D-01, 9.6D-01, 7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.712534 3 C s 43 -15.867380 2 C s
159 13.087997 6 C s 130 -10.409381 5 C s
39 -7.462632 2 C s 101 -7.172503 4 C s
14 5.394751 1 O s 126 5.242064 5 C s
74 4.971555 3 C py 188 -4.976521 7 O s
Vector 114 Occ=0.000000D+00 E= 4.842586D-01
MO Center= 1.3D-01, 6.2D-01, -2.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.308772 2 C s 219 -4.390874 8 C py
300 4.246786 11 C s 126 4.134232 5 C s
97 -3.989563 4 C s 75 -3.905020 3 C pz
159 -3.424184 6 C s 271 -3.320454 10 C s
275 -3.123292 10 C s 101 3.007746 4 C s
Vector 115 Occ=0.000000D+00 E= 5.044757D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.619566 4 C s 75 12.452840 3 C pz
130 12.039722 5 C s 43 -9.752811 2 C s
126 -8.259309 5 C s 159 8.188859 6 C s
73 -7.881806 3 C px 132 7.308032 5 C py
300 6.958392 11 C s 72 -5.988829 3 C s
center of mass
--------------
x = 0.06245759 y = 0.06905481 z = 0.08830169
moments of inertia (a.u.)
------------------
2950.406295188133 383.047209049063 677.169092627713
383.047209049063 1630.458693089136 -892.946385626704
677.169092627713 -892.946385626704 2143.120380073933
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.630208 -2.678678 -2.678678 5.987564
1 0 1 0 -0.867858 -0.672932 -0.672932 0.478006
1 0 0 1 -1.521979 -1.913214 -1.913214 2.304449
2 2 0 0 -47.735686 -136.187962 -136.187962 224.640238
2 1 1 0 5.482684 98.614918 98.614918 -191.747152
2 1 0 1 -1.859465 181.276952 181.276952 -364.413369
2 0 2 0 -51.892530 -500.255816 -500.255816 948.619101
2 0 1 1 -6.294485 -239.316508 -239.316508 472.338531
2 0 0 2 -46.130706 -355.436524 -355.436524 664.742342
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.527800 5.172962 4.741774 0.000011 0.000005 0.000006
2 C -2.311797 2.942493 4.271840 0.000017 -0.000018 0.000008
3 C -0.986249 1.898553 2.057904 -0.000148 0.000008 -0.000099
4 C 0.162403 3.480022 0.282079 -0.000024 0.000022 -0.000032
5 C 1.399653 2.419748 -1.753725 0.000093 -0.000010 0.000076
6 C 1.528957 -0.200215 -2.076940 -0.000622 0.000017 -0.000375
7 O 2.844087 -1.230023 -4.049321 0.000024 0.000015 -0.000014
8 C 0.336666 -1.809537 -0.331179 0.001814 -0.000026 0.000402
9 O 0.328650 -4.385211 -0.383777 -0.003154 0.000047 -0.000394
10 C 0.479979 -5.748568 -2.716795 0.001512 -0.000033 0.000119
11 C -0.887410 -0.710366 1.720698 0.000451 -0.000024 0.000284
12 H -3.141955 1.505793 5.549304 -0.000016 0.000007 -0.000003
13 H 0.075316 5.503504 0.534240 -0.000015 -0.000001 -0.000001
14 H 2.325653 3.617452 -3.134093 0.000027 -0.000010 0.000010
15 H 3.533336 0.106252 -5.071707 -0.000077 0.000005 -0.000041
16 H 0.030883 -7.690807 -2.225320 0.000223 -0.000038 0.000056
17 H 2.357607 -5.649765 -3.538802 -0.000060 0.000178 -0.000111
18 H -0.906221 -5.045917 -4.070790 -0.000129 -0.000145 0.000061
19 H -1.779762 -1.963098 3.068907 0.000072 -0.000001 0.000048
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.32 |
----------------------------------------
| WALL | 0.01 | 15.36 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 36 -535.49139265 -1.7D-06 0.00081 0.00013 0.00286 0.01079 2258.0
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 1.21163 0.00000
2 Stretch 2 3 1.47302 0.00000
3 Stretch 2 12 1.10814 0.00000
4 Stretch 3 4 1.39747 -0.00000
5 Stretch 3 11 1.39305 -0.00000
6 Stretch 4 5 1.37987 -0.00000
7 Stretch 4 13 1.08005 -0.00000
8 Stretch 5 6 1.39861 0.00000
9 Stretch 5 14 1.08415 -0.00000
10 Stretch 6 7 1.36773 0.00001
11 Stretch 6 8 1.40598 0.00000
12 Stretch 7 15 0.96217 -0.00000
13 Stretch 8 9 1.36328 -0.00000
14 Stretch 8 11 1.39172 0.00001
15 Stretch 9 10 1.43217 -0.00000
16 Stretch 10 16 1.08649 -0.00000
17 Stretch 10 17 1.08590 -0.00000
18 Stretch 10 18 1.09074 -0.00000
19 Stretch 11 19 1.08233 0.00000
20 Bend 1 2 3 124.99498 -0.00000
21 Bend 1 2 12 120.38042 -0.00000
22 Bend 2 3 4 121.15604 0.00000
23 Bend 2 3 11 119.43503 -0.00000
24 Bend 3 2 12 114.62460 0.00001
25 Bend 3 4 5 119.20116 -0.00001
26 Bend 3 4 13 119.47710 -0.00000
27 Bend 3 11 8 122.11455 0.00001
28 Bend 3 11 19 120.41048 -0.00000
29 Bend 4 3 11 119.40800 0.00000
30 Bend 4 5 6 121.45033 0.00001
31 Bend 4 5 14 120.18365 0.00000
32 Bend 5 4 13 121.32063 0.00001
33 Bend 5 6 7 120.87582 -0.00002
34 Bend 5 6 8 119.87619 -0.00000
35 Bend 6 5 14 118.35941 -0.00001
36 Bend 6 7 15 109.21782 -0.00001
37 Bend 6 8 9 126.41037 0.00006
38 Bend 6 8 11 117.92712 -0.00001
39 Bend 7 6 8 119.23658 0.00002
40 Bend 8 9 10 121.40411 0.00007
41 Bend 8 11 19 117.47485 -0.00000
42 Bend 9 8 11 115.61566 -0.00005
43 Bend 9 10 16 104.94875 -0.00002
44 Bend 9 10 17 111.85255 -0.00000
45 Bend 9 10 18 110.91223 0.00002
46 Bend 16 10 17 109.97279 -0.00000
47 Bend 16 10 18 109.42760 0.00001
48 Bend 17 10 18 109.62135 -0.00001
49 Torsion 1 2 3 4 0.14506 0.00000
50 Torsion 1 2 3 11 -179.50301 -0.00001
51 Torsion 2 3 4 5 179.53076 -0.00001
52 Torsion 2 3 4 13 -0.09240 -0.00001
53 Torsion 2 3 11 8 -179.97605 -0.00000
54 Torsion 2 3 11 19 0.15745 -0.00000
55 Torsion 3 4 5 6 -0.01640 0.00002
56 Torsion 3 4 5 14 -179.06584 -0.00001
57 Torsion 3 11 8 6 0.90445 0.00000
58 Torsion 3 11 8 9 178.57573 0.00007
59 Torsion 4 3 2 12 -179.82830 0.00000
60 Torsion 4 3 11 8 0.36966 -0.00002
61 Torsion 4 3 11 19 -179.49684 -0.00002
62 Torsion 4 5 6 7 -177.44491 -0.00006
63 Torsion 4 5 6 8 1.31653 -0.00004
64 Torsion 5 4 3 11 -0.82108 0.00001
65 Torsion 5 6 7 15 -1.60231 -0.00003
66 Torsion 5 6 8 9 -179.11459 -0.00005
67 Torsion 5 6 8 11 -1.72397 0.00003
68 Torsion 6 5 4 13 179.59957 0.00002
69 Torsion 6 8 9 10 -29.86679 0.00081
70 Torsion 6 8 11 19 -179.22533 -0.00000
71 Torsion 7 6 5 14 1.62135 -0.00003
72 Torsion 7 6 8 9 -0.33281 -0.00003
73 Torsion 7 6 8 11 177.05781 0.00005
74 Torsion 8 6 5 14 -179.61721 -0.00001
75 Torsion 8 6 7 15 179.62843 -0.00005
76 Torsion 8 9 10 16 -168.18168 -0.00023
77 Torsion 8 9 10 17 72.61031 -0.00022
78 Torsion 8 9 10 18 -50.11089 -0.00022
79 Torsion 9 8 11 19 -1.55404 0.00007
80 Torsion 10 9 8 11 152.68996 0.00074
81 Torsion 11 3 2 12 0.52362 -0.00002
82 Torsion 11 3 4 13 179.55577 0.00001
83 Torsion 13 4 5 14 0.55013 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.0D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29101E-07
Largest S eigenvalue : 8.44007E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.57D-06 6.03D-06 8.44D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1968.3
Time prior to 1st pass: 1968.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913871962 -1.12D+03 3.84D-05 3.95D-05 1973.2
d= 0,ls=0.0,diis 2 -535.4913941663 -6.97D-06 2.43D-06 2.95D-07 1978.2
d= 0,ls=0.0,diis 3 -535.4913942348 -6.85D-08 6.46D-07 5.53D-08 1983.2
Total DFT energy = -535.491394234782
One electron energy = -1881.105904378528
Coulomb energy = 836.466881327709
Exchange-Corr. energy = -72.238224125487
Nuclear repulsion energy = 581.385852941525
Numeric. integr. density = 79.999990132068
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019334D+01
MO Center= -2.8D-01, 1.3D+00, 7.1D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.435891 3 C s 88 -0.357581 4 C s
60 0.349069 3 C s 89 -0.286408 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097665D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467035 7 O s 184 0.319958 7 O s
238 0.182440 9 O s 176 -0.158493 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070972D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469782 9 O s 242 0.325518 9 O s
180 -0.200780 7 O s 184 -0.163206 7 O s
213 0.158622 8 C s 234 -0.158641 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046799D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483209 1 O s 10 0.315300 1 O s
35 0.215137 2 C s 2 -0.164862 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780810D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221769 3 C s 296 0.216785 11 C s
93 0.209612 4 C s 122 0.198412 5 C s
151 0.173778 6 C s 209 0.172689 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804540D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260014 8 C s 93 0.236848 4 C s
122 0.202872 5 C s 267 0.192578 10 C s
296 -0.177767 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783983D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270883 3 C s 151 -0.249885 6 C s
122 -0.210106 5 C s 296 0.175574 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111626D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332597 10 C s 93 -0.170200 4 C s
151 0.156757 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672099D-01
MO Center= 6.9D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218298 11 C s 35 0.201481 2 C s
151 0.174360 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445807D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229589 4 C s 35 -0.188936 2 C s
122 -0.188113 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805182D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223903 2 C s 209 0.171672 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745889D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194628 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342980D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121638 9 O py 38 0.120340 2 C pz
321 0.111043 12 H s 96 -0.109533 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088025D-01
MO Center= -1.5D-02, -5.1D-01, 6.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163216 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911735D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191929 3 C s 130 -0.154671 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815491D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181286 9 O px 268 0.180547 10 C px
243 0.156734 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594683D-01
MO Center= -3.6D-02, 6.8D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139212 6 C s 299 0.137875 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501645D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127637 7 O py 8 0.119094 1 O py
298 0.119562 11 C py 10 0.115442 1 O s
391 -0.115487 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449607D-01
MO Center= 4.4D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140811 10 C py 268 0.126898 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342368D-01
MO Center= 4.8D-01, -3.7D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193090 7 O px 185 0.168824 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216415D-01
MO Center= -8.2D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191272 1 O py 72 -0.179869 3 C s
182 -0.164255 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065838D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219207 1 O px 36 0.188476 2 C px
11 0.182055 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957938D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194181 7 O py 186 0.159950 7 O py
96 -0.150985 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857374D-01
MO Center= 6.8D-03, 2.3D-01, 1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183423 4 C py 66 -0.154431 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703522D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146538 7 O px 185 0.136153 7 O px
239 -0.132163 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437294D-01
MO Center= 1.2D-01, -6.3D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188845 9 O pz 245 0.175112 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.265607D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252793 9 O px 243 0.238878 9 O px
235 0.174105 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661222D-01
MO Center= 7.4D-02, 4.8D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188990 5 C px 297 -0.178804 11 C px
127 0.167375 5 C px 301 -0.156384 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620054D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325264 1 O pz 13 0.302978 1 O pz
5 0.225214 1 O pz 43 0.204807 2 C s
7 -0.179858 1 O px 11 -0.167652 1 O px
322 -0.164651 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358737D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207431 9 O px 243 0.203684 9 O px
210 -0.162091 8 C px 214 -0.157529 8 C px
Vector 41 Occ=0.000000D+00 E=-6.739511D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274363 2 C px 156 0.208442 6 C px
11 -0.201646 1 O px 36 0.202415 2 C px
102 -0.188652 4 C px 7 -0.186245 1 O px
73 0.184184 3 C px 42 0.166962 2 C pz
152 0.156464 6 C px 158 0.153531 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.006881D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.528227 8 C py 305 -0.476757 11 C px
275 0.465856 10 C s 131 -0.432774 5 C px
220 0.428443 8 C pz 218 0.340756 8 C px
102 0.338171 4 C px 307 -0.316129 11 C pz
133 -0.297248 5 C pz 127 -0.280541 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472695D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.717747 14 H s 275 -1.559392 10 C s
43 -1.098708 2 C s 353 1.088876 15 H s
133 1.073870 5 C pz 75 0.910498 3 C pz
131 -0.778239 5 C px 219 -0.699371 8 C py
383 0.576290 18 H s 132 -0.568201 5 C py
Vector 44 Occ=0.000000D+00 E=-3.142057D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.224067 10 C s 43 1.850165 2 C s
393 -1.614034 19 H s 383 -1.486899 18 H s
363 -1.387593 16 H s 130 -1.376306 5 C s
343 1.129611 14 H s 75 -1.075814 3 C pz
306 -1.053585 11 C py 307 1.046729 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.506028D-03
MO Center= -3.5D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.501082 3 C s 343 -2.391310 14 H s
43 2.348608 2 C s 133 -2.057585 5 C pz
393 -2.000542 19 H s 323 -1.958270 12 H s
75 -1.688300 3 C pz 130 -1.411736 5 C s
306 -1.382234 11 C py 131 1.351539 5 C px
Vector 46 Occ=0.000000D+00 E= 1.494617D-02
MO Center= -2.4D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.263246 5 C s 275 2.237482 10 C s
333 -2.212743 13 H s 393 2.086129 19 H s
43 -1.895826 2 C s 343 -1.674604 14 H s
72 -1.633996 3 C s 306 1.558140 11 C py
103 1.476241 4 C py 383 -1.240982 18 H s
Vector 47 Occ=0.000000D+00 E= 2.312734D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.470069 3 C s 130 -2.378853 5 C s
383 -2.386307 18 H s 363 2.156226 16 H s
275 -1.714094 10 C s 373 1.553788 17 H s
219 -1.210954 8 C py 75 -1.138791 3 C pz
102 0.943802 4 C px 104 -0.887372 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730556D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.538732 3 C s 130 -5.303305 5 C s
323 2.870516 12 H s 43 -2.461320 2 C s
104 -2.456683 4 C pz 101 -2.190193 4 C s
162 1.832936 6 C pz 393 -1.787502 19 H s
74 1.419698 3 C py 159 1.401743 6 C s
Vector 49 Occ=0.000000D+00 E= 2.920106D-02
MO Center= 1.6D-01, -9.2D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.089933 5 C s 363 2.987559 16 H s
43 2.966724 2 C s 333 -2.714542 13 H s
103 2.694428 4 C py 275 2.618624 10 C s
159 -2.313893 6 C s 277 1.932219 10 C py
393 1.830734 19 H s 373 -1.797368 17 H s
Vector 50 Occ=0.000000D+00 E= 3.753804D-02
MO Center= -5.0D-02, -6.7D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.157993 2 C s 159 -2.356625 6 C s
383 2.361314 18 H s 75 -2.020667 3 C pz
373 -2.004263 17 H s 333 -1.734043 13 H s
72 -1.501778 3 C s 101 1.449946 4 C s
132 -1.232274 5 C py 103 1.213074 4 C py
Vector 51 Occ=0.000000D+00 E= 4.837711D-02
MO Center= -8.6D-02, -2.0D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.123112 3 C s 343 -3.619616 14 H s
393 -3.432496 19 H s 130 -3.250423 5 C s
363 3.191252 16 H s 333 2.748898 13 H s
373 -2.756932 17 H s 133 -2.446982 5 C pz
307 2.100920 11 C pz 103 -2.047201 4 C py
Vector 52 Occ=0.000000D+00 E= 5.669031D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.094772 14 H s 333 -4.243483 13 H s
132 -3.728548 5 C py 219 -3.014210 8 C py
101 2.744623 4 C s 393 -2.743207 19 H s
103 2.728400 4 C py 323 2.672467 12 H s
74 -2.215468 3 C py 353 -2.175803 15 H s
Vector 53 Occ=0.000000D+00 E= 6.014343D-02
MO Center= -1.5D-02, 3.6D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.868378 3 C s 130 -4.562356 5 C s
343 3.166977 14 H s 393 -2.968336 19 H s
104 -2.387594 4 C pz 333 -2.382406 13 H s
323 2.224620 12 H s 73 2.184437 3 C px
373 2.024757 17 H s 103 2.004862 4 C py
Vector 54 Occ=0.000000D+00 E= 6.679974D-02
MO Center= 5.3D-01, -7.8D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.365524 3 C s 43 -8.143139 2 C s
130 -6.221041 5 C s 101 -5.811421 4 C s
159 5.730721 6 C s 74 3.624218 3 C py
161 2.397036 6 C py 275 2.221834 10 C s
73 -1.947746 3 C px 46 1.840096 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.116899D-02
MO Center= -8.2D-01, 5.3D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.552354 3 C s 130 -8.452988 5 C s
101 -3.507055 4 C s 43 -3.220185 2 C s
104 -2.849852 4 C pz 75 -2.739946 3 C pz
159 2.386337 6 C s 307 2.354756 11 C pz
393 -2.317712 19 H s 102 2.220868 4 C px
Vector 56 Occ=0.000000D+00 E= 8.432887D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.229170 2 C s 75 -11.012433 3 C pz
159 -9.543177 6 C s 133 -8.549998 5 C pz
73 6.966681 3 C px 101 6.194903 4 C s
343 -5.645920 14 H s 131 5.527946 5 C px
130 -4.988638 5 C s 161 -4.413798 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663330D-02
MO Center= -6.8D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.847385 2 C s 159 -8.919121 6 C s
101 6.496306 4 C s 75 -5.556021 3 C pz
72 -4.741207 3 C s 74 -3.977693 3 C py
333 -3.938400 13 H s 132 -3.876777 5 C py
133 -3.472835 5 C pz 103 3.019629 4 C py
Vector 58 Occ=0.000000D+00 E= 9.586183D-02
MO Center= -2.7D-01, -8.9D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.778794 2 C s 219 6.558419 8 C py
306 -4.265198 11 C py 275 3.936302 10 C s
75 -3.730487 3 C pz 373 3.572172 17 H s
133 -3.433862 5 C pz 383 -3.240461 18 H s
393 -3.212157 19 H s 130 -2.962405 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010802D-01
MO Center= 3.7D-01, -3.9D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.631746 2 C s 219 5.250428 8 C py
159 -3.333533 6 C s 306 -3.074105 11 C py
275 3.023935 10 C s 131 2.895155 5 C px
343 -2.839870 14 H s 160 -2.818376 6 C px
133 -2.546392 5 C pz 75 -2.324234 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055527D-01
MO Center= -1.3D-01, -6.3D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.161141 2 C s 75 -9.557028 3 C pz
159 -9.182492 6 C s 275 -7.511340 10 C s
133 -7.471737 5 C pz 393 -6.537899 19 H s
130 -6.314325 5 C s 73 5.779190 3 C px
162 5.186540 6 C pz 101 5.098636 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122860D-01
MO Center= 5.9D-01, 1.1D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.003543 2 C s 72 -13.555328 3 C s
159 -12.534057 6 C s 132 -6.235864 5 C py
343 5.787701 14 H s 101 5.477372 4 C s
46 -4.651072 2 C pz 75 -4.624467 3 C pz
74 -4.263222 3 C py 161 -4.040613 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142468D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.909308 3 C s 275 8.887333 10 C s
307 6.245333 11 C pz 393 -6.189148 19 H s
130 -5.337153 5 C s 306 -4.769896 11 C py
305 -4.392213 11 C px 323 -3.793399 12 H s
75 -3.321906 3 C pz 74 3.031775 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188434D-01
MO Center= 4.0D-01, 5.9D-01, -9.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.068106 3 C s 130 -10.268687 5 C s
159 7.536639 6 C s 275 6.905780 10 C s
43 -6.359576 2 C s 101 -5.809692 4 C s
74 5.594938 3 C py 104 -3.825013 4 C pz
103 3.514343 4 C py 343 -3.358578 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260162D-01
MO Center= 6.6D-04, -1.7D+00, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.267013 3 C s 43 -14.838228 2 C s
130 -14.528628 5 C s 159 12.172457 6 C s
275 -12.210557 10 C s 219 -8.610118 8 C py
101 -7.379082 4 C s 162 5.864732 6 C pz
74 5.612852 3 C py 307 4.886585 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280498D-01
MO Center= -2.8D-01, -8.8D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.756045 2 C s 159 -9.350632 6 C s
72 -6.437147 3 C s 275 -5.475970 10 C s
101 5.100793 4 C s 75 -4.709384 3 C pz
219 4.345165 8 C py 73 4.193858 3 C px
306 -4.193860 11 C py 161 -3.750688 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314934D-01
MO Center= -2.2D-01, 3.2D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.980428 3 C s 130 -6.582670 5 C s
43 4.541518 2 C s 323 -3.965776 12 H s
104 -3.829797 4 C pz 363 3.402404 16 H s
74 3.290145 3 C py 219 3.216664 8 C py
277 2.793473 10 C py 131 2.706804 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395998D-01
MO Center= -5.6D-02, -9.1D-01, 3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.381763 16 H s 277 4.031470 10 C py
373 -3.444252 17 H s 275 2.852476 10 C s
305 -2.405675 11 C px 306 2.353867 11 C py
74 -2.204560 3 C py 162 2.156178 6 C pz
43 -2.069692 2 C s 383 -2.063624 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405663D-01
MO Center= -5.4D-01, -4.8D-01, 6.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.557280 3 C s 43 -13.106677 2 C s
159 11.634197 6 C s 101 -7.337539 4 C s
74 6.582262 3 C py 130 -6.298277 5 C s
75 5.548043 3 C pz 46 5.224732 2 C pz
220 4.286871 8 C pz 161 4.253984 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455091D-01
MO Center= -5.1D-01, 3.1D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.200627 2 C s 159 -10.525862 6 C s
132 -8.335941 5 C py 73 7.828971 3 C px
104 -7.645456 4 C pz 75 -7.378988 3 C pz
130 -7.311711 5 C s 46 -6.880762 2 C pz
323 6.162077 12 H s 101 6.086596 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492241D-01
MO Center= -3.0D-01, 2.7D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.777292 3 C s 130 -6.484653 5 C s
104 -5.399298 4 C pz 103 -4.940745 4 C py
323 4.949310 12 H s 275 -4.895341 10 C s
101 -4.772902 4 C s 159 4.693309 6 C s
102 4.054378 4 C px 43 -3.961436 2 C s
Vector 71 Occ=0.000000D+00 E= 1.505319D-01
MO Center= 5.0D-01, 1.3D+00, -7.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.164778 2 C s 159 -9.380952 6 C s
103 8.823445 4 C py 132 -8.545567 5 C py
333 -8.581196 13 H s 75 -7.838041 3 C pz
101 7.429528 4 C s 130 -6.765435 5 C s
102 5.955097 4 C px 343 5.713011 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601749D-01
MO Center= 3.5D-02, 5.3D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.406667 14 H s 132 -7.189740 5 C py
162 -5.768107 6 C pz 133 5.689165 5 C pz
72 -5.524803 3 C s 220 4.598658 8 C pz
103 4.450113 4 C py 333 -3.758285 13 H s
43 3.134244 2 C s 393 -3.073033 19 H s
Vector 73 Occ=0.000000D+00 E= 1.638859D-01
MO Center= 4.5D-01, -2.8D-01, 3.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.620087 2 C s 72 -13.056724 3 C s
159 -12.948890 6 C s 75 -10.829514 3 C pz
101 9.161974 4 C s 133 -5.149631 5 C pz
130 4.805160 5 C s 307 4.551069 11 C pz
393 -4.218272 19 H s 74 -4.165704 3 C py
Vector 74 Occ=0.000000D+00 E= 1.642493D-01
MO Center= -4.2D-01, -9.8D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.820811 3 C s 130 -24.857360 5 C s
101 -11.252946 4 C s 104 -11.238069 4 C pz
43 -10.077333 2 C s 74 9.859914 3 C py
159 9.422658 6 C s 393 -8.871367 19 H s
102 6.897413 4 C px 323 5.479682 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708093D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.182291 3 C s 103 5.195331 4 C py
130 -5.187059 5 C s 43 -4.495452 2 C s
333 -4.343987 13 H s 306 3.839330 11 C py
343 3.475885 14 H s 307 3.386435 11 C pz
132 -3.173469 5 C py 45 2.930214 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810019D-01
MO Center= -4.3D-01, 5.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.010239 2 C s 130 -9.559533 5 C s
72 6.931208 3 C s 75 -6.648575 3 C pz
133 -6.201148 5 C pz 102 5.983174 4 C px
333 5.784572 13 H s 159 -5.064341 6 C s
104 -5.019175 4 C pz 103 -4.894441 4 C py
Vector 77 Occ=0.000000D+00 E= 1.822987D-01
MO Center= 5.0D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.547028 5 C s 43 -18.448668 2 C s
104 14.846085 4 C pz 72 -13.790740 3 C s
75 12.135486 3 C pz 159 9.919834 6 C s
132 8.385551 5 C py 73 -7.731604 3 C px
102 -7.604368 4 C px 131 -6.432457 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928345D-01
MO Center= 1.7D-01, 1.7D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.918487 2 C s 72 -17.368308 3 C s
159 -15.199339 6 C s 101 9.118925 4 C s
46 -6.089471 2 C pz 73 5.410520 3 C px
131 5.023447 5 C px 74 -4.654079 3 C py
104 -4.556439 4 C pz 130 4.403049 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977719D-01
MO Center= -8.1D-02, -3.4D-02, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.475529 2 C s 75 -10.638278 3 C pz
130 -10.600609 5 C s 159 -10.470617 6 C s
73 10.188305 3 C px 161 -7.847246 6 C py
131 7.489733 5 C px 306 -6.520397 11 C py
133 -6.475027 5 C pz 104 -5.880181 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023344D-01
MO Center= 2.5D-01, 1.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.211712 3 C s 130 -37.081975 5 C s
104 -16.792207 4 C pz 101 -13.923275 4 C s
74 10.937162 3 C py 159 9.972335 6 C s
102 9.779196 4 C px 43 -8.298879 2 C s
161 6.809723 6 C py 132 -5.629939 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072454D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.819312 3 C s 130 -31.755866 5 C s
133 -14.408297 5 C pz 219 13.603341 8 C py
74 12.718057 3 C py 75 -12.687124 3 C pz
162 10.528464 6 C pz 104 -10.456011 4 C pz
101 -10.035217 4 C s 275 9.350878 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242376D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.071406 2 C s 159 -16.255736 6 C s
72 -11.816273 3 C s 132 -9.961511 5 C py
219 -8.561245 8 C py 104 -8.351965 4 C pz
46 -7.539980 2 C pz 162 6.174859 6 C pz
101 5.965599 4 C s 102 5.714667 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350577D-01
MO Center= 4.2D-01, -4.2D-01, 8.6D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.391778 3 C s 219 -12.579549 8 C py
275 -11.585026 10 C s 130 -9.108108 5 C s
73 6.953756 3 C px 220 -5.767636 8 C pz
104 -5.066059 4 C pz 75 -4.850478 3 C pz
213 4.426284 8 C s 217 4.299149 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411494D-01
MO Center= 4.1D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.978846 5 C s 72 47.385434 3 C s
104 -26.220198 4 C pz 75 -24.054692 3 C pz
43 18.941977 2 C s 102 18.391604 4 C px
133 -15.698753 5 C pz 132 -14.070980 5 C py
73 12.678838 3 C px 103 11.440431 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460727D-01
MO Center= 5.8D-02, -9.0D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.436449 3 C s 101 -14.429049 4 C s
130 -14.500972 5 C s 159 13.313005 6 C s
43 -12.337643 2 C s 275 11.163958 10 C s
74 9.879680 3 C py 219 8.527093 8 C py
75 7.475854 3 C pz 104 -7.298296 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.518986D-01
MO Center= 4.7D-01, -7.2D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.685898 5 C s 72 22.497920 3 C s
104 -12.504650 4 C pz 75 -11.770116 3 C pz
132 -11.012356 5 C py 73 10.791253 3 C px
219 -10.091097 8 C py 43 9.847729 2 C s
133 -6.857718 5 C pz 306 6.827807 11 C py
Vector 87 Occ=0.000000D+00 E= 2.577143D-01
MO Center= 2.3D-01, 2.5D-01, 6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.777292 3 C s 130 -18.835121 5 C s
104 -11.926779 4 C pz 219 10.704284 8 C py
306 -8.541869 11 C py 101 -7.543653 4 C s
74 7.414989 3 C py 393 -5.880374 19 H s
102 4.908481 4 C px 73 4.767696 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617574D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.622556 2 C s 72 -44.298961 3 C s
159 -40.609384 6 C s 101 25.653990 4 C s
75 -20.325080 3 C pz 74 -16.212946 3 C py
161 -14.893111 6 C py 73 12.444097 3 C px
130 10.795739 5 C s 162 -10.772489 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670964D-01
MO Center= -3.5D-01, 1.2D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.214985 2 C s 159 -39.021104 6 C s
72 -25.710218 3 C s 75 -25.372565 3 C pz
101 22.348365 4 C s 132 -18.360367 5 C py
73 14.900986 3 C px 275 10.690287 10 C s
104 -9.882462 4 C pz 74 -9.334929 3 C py
Vector 90 Occ=0.000000D+00 E= 2.724417D-01
MO Center= -2.9D-01, 5.6D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.198461 3 C s 130 -15.530834 5 C s
43 -9.718949 2 C s 133 -7.419095 5 C pz
275 7.452356 10 C s 101 -7.377221 4 C s
307 7.110832 11 C pz 159 6.918603 6 C s
162 6.935581 6 C pz 74 5.516659 3 C py
Vector 91 Occ=0.000000D+00 E= 2.770965D-01
MO Center= 7.5D-01, 6.8D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.552181 2 C s 159 -29.590225 6 C s
75 -22.901699 3 C pz 133 -16.230126 5 C pz
73 13.994683 3 C px 101 13.570988 4 C s
130 -13.252541 5 C s 104 -11.547466 4 C pz
131 10.126742 5 C px 72 -8.836294 3 C s
Vector 92 Occ=0.000000D+00 E= 2.873070D-01
MO Center= -1.7D-02, -2.7D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.610045 3 C s 130 -24.702139 5 C s
275 -17.656743 10 C s 104 -13.852028 4 C pz
219 -10.133052 8 C py 102 8.740157 4 C px
132 -7.932010 5 C py 75 -7.070841 3 C pz
133 -6.445377 5 C pz 307 6.184869 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901746D-01
MO Center= -1.7D-01, 3.4D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.924889 2 C s 130 -19.425323 5 C s
75 -15.014267 3 C pz 72 13.693214 3 C s
275 -13.415685 10 C s 132 -12.287582 5 C py
104 -11.867589 4 C pz 159 -10.434312 6 C s
73 9.222002 3 C px 102 7.498127 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935734D-01
MO Center= 1.0D-02, 7.4D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.561859 3 C pz 307 10.360095 11 C pz
72 10.245172 3 C s 219 -10.241977 8 C py
220 -10.287107 8 C pz 130 -8.822841 5 C s
133 -7.636373 5 C pz 73 6.106170 3 C px
162 5.937820 6 C pz 104 -5.759137 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045334D-01
MO Center= -4.5D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.288043 5 C s 43 -28.377070 2 C s
72 -26.555610 3 C s 104 25.605729 4 C pz
75 22.702809 3 C pz 132 21.373741 5 C py
159 16.684983 6 C s 102 -16.310013 4 C px
73 -13.571431 3 C px 46 9.587992 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136005D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.338337 3 C s 130 -12.106008 5 C s
43 -11.917557 2 C s 159 10.020854 6 C s
101 -8.456393 4 C s 74 7.283674 3 C py
275 5.613602 10 C s 161 4.930041 6 C py
160 -3.774963 6 C px 213 -3.704061 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231476D-01
MO Center= -5.0D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.900304 3 C s 130 -32.213662 5 C s
43 -21.930055 2 C s 159 20.230247 6 C s
101 -17.502497 4 C s 104 -14.618404 4 C pz
74 13.297043 3 C py 161 9.912750 6 C py
102 9.321570 4 C px 219 -6.587397 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291157D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.747625 3 C s 130 -32.315780 5 C s
43 17.594358 2 C s 104 -15.776874 4 C pz
75 -13.461434 3 C pz 133 -13.477041 5 C pz
74 12.597214 3 C py 102 9.918438 4 C px
73 8.287678 3 C px 131 7.999569 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388799D-01
MO Center= 4.0D-01, -1.7D-03, 9.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.063528 5 C s 72 -8.231601 3 C s
246 -6.032594 9 O s 132 5.754373 5 C py
161 -5.733365 6 C py 104 5.629082 4 C pz
343 -5.355699 14 H s 101 5.317490 4 C s
126 5.113891 5 C s 219 5.118573 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486986D-01
MO Center= 4.3D-01, -3.8D-01, -7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.224890 2 C s 159 -16.900904 6 C s
72 -16.549690 3 C s 74 -13.513957 3 C py
219 -11.697334 8 C py 101 10.486944 4 C s
132 -10.536388 5 C py 306 9.721610 11 C py
75 -6.264648 3 C pz 103 5.746565 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575646D-01
MO Center= 6.0D-01, -2.4D-01, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.440530 2 C s 72 -21.408337 3 C s
159 -18.419283 6 C s 75 -11.657517 3 C pz
103 -11.404950 4 C py 101 11.072724 4 C s
161 -10.229676 6 C py 246 -8.356005 9 O s
130 8.210778 5 C s 73 7.454939 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596487D-01
MO Center= -4.4D-01, 6.9D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.645471 3 C s 130 -22.617520 5 C s
159 21.478040 6 C s 43 -18.840687 2 C s
74 18.185782 3 C py 101 -15.865628 4 C s
306 -10.502862 11 C py 104 -8.191973 4 C pz
275 7.720855 10 C s 393 -6.642823 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634298D-01
MO Center= 1.2D-01, 1.2D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.763368 2 C s 130 -12.192189 5 C s
104 -9.443738 4 C pz 132 -7.956823 5 C py
159 -7.657804 6 C s 75 -7.406848 3 C pz
102 6.179782 4 C px 72 5.718202 3 C s
103 5.378107 4 C py 188 -4.711525 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662607D-01
MO Center= -3.8D-02, 1.5D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.925993 2 C s 159 -20.441538 6 C s
75 -12.517406 3 C pz 162 -9.921648 6 C pz
104 -9.580577 4 C pz 72 -9.047027 3 C s
130 -8.269835 5 C s 101 8.212681 4 C s
73 7.855353 3 C px 161 -7.826382 6 C py
Vector 105 Occ=0.000000D+00 E= 3.810516D-01
MO Center= 9.2D-02, 1.3D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.855294 5 C s 72 21.608419 3 C s
43 10.432660 2 C s 104 -8.894703 4 C pz
132 -8.156276 5 C py 74 7.887103 3 C py
75 -7.472380 3 C pz 188 7.166835 7 O s
14 -5.973246 1 O s 102 5.952850 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864094D-01
MO Center= -2.8D-01, 2.3D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.476513 3 C s 130 -10.921046 5 C s
104 -5.773122 4 C pz 68 4.908553 3 C s
103 4.227425 4 C py 75 -3.760630 3 C pz
102 3.640299 4 C px 300 -3.448312 11 C s
275 -3.043780 10 C s 97 2.940998 4 C s
Vector 107 Occ=0.000000D+00 E= 3.926076D-01
MO Center= 3.2D-01, -3.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.607074 3 C s 159 23.126421 6 C s
43 -22.832527 2 C s 101 -16.079056 4 C s
130 -14.345570 5 C s 74 13.486393 3 C py
219 9.408738 8 C py 275 9.384349 10 C s
75 8.460290 3 C pz 306 -6.968069 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291782D-01
MO Center= -2.3D-01, -5.3D-01, 4.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.907193 5 C s 72 -12.166551 3 C s
75 11.890699 3 C pz 43 -10.577387 2 C s
104 8.182006 4 C pz 159 8.080112 6 C s
73 -7.264419 3 C px 133 6.612966 5 C pz
300 6.320528 11 C s 102 -5.350696 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382577D-01
MO Center= -2.2D-02, -8.0D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.901992 2 C s 159 -7.906516 6 C s
72 -6.548294 3 C s 75 -4.814194 3 C pz
306 -4.711082 11 C py 39 -4.606617 2 C s
300 4.405881 11 C s 219 3.817716 8 C py
188 3.694119 7 O s 101 3.474309 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478751D-01
MO Center= 3.1D-01, -2.2D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.801098 2 C s 159 -27.973356 6 C s
75 -20.801660 3 C pz 101 15.052799 4 C s
72 -13.499170 3 C s 73 12.295300 3 C px
74 -10.204397 3 C py 188 8.799411 7 O s
132 -8.610260 5 C py 133 -8.268231 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606654D-01
MO Center= 4.0D-02, 1.2D+00, 3.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.061325 5 C s 72 -12.143630 3 C s
75 7.408312 3 C pz 104 5.768130 4 C pz
132 4.610292 5 C py 213 4.544082 8 C s
14 -4.443630 1 O s 73 -4.442649 3 C px
219 -4.339819 8 C py 275 -4.241779 10 C s
Vector 112 Occ=0.000000D+00 E= 4.663594D-01
MO Center= 8.0D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.458053 2 C s 300 6.787789 11 C s
159 -6.086108 6 C s 188 5.436210 7 O s
155 -5.384643 6 C s 97 -4.563018 4 C s
162 4.558679 6 C pz 213 -4.127947 8 C s
130 -3.757384 5 C s 75 -3.363087 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803637D-01
MO Center= -5.1D-01, 9.6D-01, 7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.706374 3 C s 43 -15.885173 2 C s
159 13.085236 6 C s 130 -10.341029 5 C s
39 -7.476193 2 C s 101 -7.146026 4 C s
14 5.406472 1 O s 126 5.241313 5 C s
188 -5.004339 7 O s 74 4.943608 3 C py
Vector 114 Occ=0.000000D+00 E= 4.842017D-01
MO Center= 1.3D-01, 6.2D-01, -2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.484649 2 C s 219 -4.378446 8 C py
300 4.258936 11 C s 126 4.104097 5 C s
97 -4.007842 4 C s 75 -3.957989 3 C pz
159 -3.571542 6 C s 271 -3.288942 10 C s
275 -3.143234 10 C s 101 3.086144 4 C s
Vector 115 Occ=0.000000D+00 E= 5.045177D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.629802 4 C s 75 12.458782 3 C pz
130 12.030280 5 C s 43 -9.774626 2 C s
126 -8.258307 5 C s 159 8.215476 6 C s
73 -7.880603 3 C px 132 7.315027 5 C py
300 6.961426 11 C s 72 -5.944527 3 C s
center of mass
--------------
x = 0.06228018 y = 0.06901535 z = 0.08841229
moments of inertia (a.u.)
------------------
2950.566021537556 383.176034938720 677.127192251454
383.176034938720 1630.436573782093 -893.002495077720
677.127192251454 -893.002495077720 2142.915156561377
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.629361 -2.672844 -2.672844 5.975049
1 0 1 0 -0.867925 -0.671573 -0.671573 0.475222
1 0 0 1 -1.522567 -1.917358 -1.917358 2.312149
2 2 0 0 -47.746562 -136.134415 -136.134415 224.522269
2 1 1 0 5.479018 98.656843 98.656843 -191.834668
2 1 0 1 -1.855071 181.268676 181.268676 -364.392423
2 0 2 0 -51.891830 -500.248807 -500.248807 948.605784
2 0 1 1 -6.293124 -239.329906 -239.329906 472.366689
2 0 0 2 -46.118463 -355.485471 -355.485471 664.852479
Line search:
step= 1.00 grad=-1.8D-06 hess= 2.1D-07 energy= -535.491394 mode=accept
new step= 1.00 predicted energy= -535.491394
--------
Step 37
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33761734 2.73747885 2.50934392
2 C 6.0000 -1.22310025 1.55714764 2.26085225
3 C 6.0000 -0.52191393 1.00466585 1.08914959
4 C 6.0000 0.08564957 1.84151012 0.14921620
5 C 6.0000 0.74022725 1.28040117 -0.92816040
6 C 6.0000 0.80864633 -0.10602454 -1.09912892
7 O 8.0000 1.50461976 -0.65111436 -2.14277426
8 C 6.0000 0.17790807 -0.95759535 -0.17513705
9 O 8.0000 0.17357361 -2.32056360 -0.20307711
10 C 6.0000 0.25478863 -3.04188637 -1.43766299
11 C 6.0000 -0.46954084 -0.37593234 0.91084093
12 H 1.0000 -1.66197398 0.79689401 2.93715670
13 H 1.0000 0.03950001 2.91229751 0.28256855
14 H 1.0000 1.23018299 1.91417426 -1.65868066
15 H 1.0000 1.86746095 0.05593193 -2.68516867
16 H 1.0000 0.01226757 -4.06884980 -1.17878332
17 H 1.0000 1.25011709 -2.99331546 -1.86920930
18 H 1.0000 -0.47476168 -2.66695968 -2.15656318
19 H 1.0000 -0.94153030 -1.03882021 1.62445860
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3858529415
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.9750487322 0.4752221136 2.3121492035
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29101E-07
Largest S eigenvalue : 8.44007E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.57D-06 6.03D-06 8.44D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 1983.5
Time prior to 1st pass: 1983.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913942356 -1.12D+03 1.00D-06 5.39D-08 1988.4
d= 0,ls=0.0,diis 2 -535.4913942161 1.95D-08 6.91D-07 2.60D-07 1993.4
Total DFT energy = -535.491394216103
One electron energy = -1881.105986157403
Coulomb energy = 836.467021042444
Exchange-Corr. energy = -72.238282042670
Nuclear repulsion energy = 581.385852941525
Numeric. integr. density = 79.999990131647
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019334D+01
MO Center= -2.8D-01, 1.3D+00, 7.1D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.435155 3 C s 88 -0.358475 4 C s
60 0.348480 3 C s 89 -0.287123 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097655D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466986 7 O s 184 0.319920 7 O s
238 0.182553 9 O s 176 -0.158476 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070976D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469741 9 O s 242 0.325495 9 O s
180 -0.200890 7 O s 184 -0.163282 7 O s
213 0.158632 8 C s 234 -0.158628 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046814D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483218 1 O s 10 0.315304 1 O s
35 0.215130 2 C s 2 -0.164864 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780751D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221775 3 C s 296 0.216791 11 C s
93 0.209610 4 C s 122 0.198402 5 C s
151 0.173769 6 C s 209 0.172695 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804526D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260085 8 C s 93 0.236868 4 C s
122 0.202701 5 C s 267 0.192628 10 C s
296 -0.177617 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783919D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270825 3 C s 151 -0.249847 6 C s
122 -0.210273 5 C s 296 0.175709 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111639D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332598 10 C s 93 -0.170211 4 C s
151 0.156751 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672066D-01
MO Center= 6.9D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218293 11 C s 35 0.201504 2 C s
151 0.174379 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445756D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229586 4 C s 35 -0.188925 2 C s
122 -0.188128 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805187D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223885 2 C s 209 0.171651 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745813D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194649 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342967D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121643 9 O py 38 0.120350 2 C pz
321 0.111052 12 H s 96 -0.109525 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088037D-01
MO Center= -1.5D-02, -5.1D-01, 6.7D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163207 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911726D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191935 3 C s 130 -0.154678 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815518D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181298 9 O px 268 0.180565 10 C px
243 0.156744 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594673D-01
MO Center= -3.6D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139208 6 C s 299 0.137831 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501643D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127473 7 O py 8 0.119215 1 O py
298 0.119555 11 C py 10 0.115538 1 O s
391 -0.115537 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449633D-01
MO Center= 4.4D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140762 10 C py 268 0.126819 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342334D-01
MO Center= 4.8D-01, -3.7D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193085 7 O px 185 0.168821 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216436D-01
MO Center= -8.2D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191217 1 O py 72 -0.179841 3 C s
182 -0.164233 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065884D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219237 1 O px 36 0.188479 2 C px
11 0.182078 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957897D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194205 7 O py 186 0.159972 7 O py
96 -0.150994 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857359D-01
MO Center= 6.8D-03, 2.2D-01, 1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183409 4 C py 66 -0.154414 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703528D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146552 7 O px 185 0.136166 7 O px
239 -0.132177 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437302D-01
MO Center= 1.2D-01, -6.3D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188837 9 O pz 245 0.175105 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.265627D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252796 9 O px 243 0.238881 9 O px
235 0.174108 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661181D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188990 5 C px 297 -0.178791 11 C px
127 0.167369 5 C px 301 -0.156374 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620179D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325262 1 O pz 13 0.302973 1 O pz
5 0.225213 1 O pz 43 0.204811 2 C s
7 -0.179789 1 O px 11 -0.167587 1 O px
322 -0.164631 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358714D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207420 9 O px 243 0.203674 9 O px
210 -0.162097 8 C px 214 -0.157534 8 C px
Vector 41 Occ=0.000000D+00 E=-6.739564D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274385 2 C px 156 0.208431 6 C px
11 -0.201650 1 O px 36 0.202430 2 C px
102 -0.188656 4 C px 7 -0.186248 1 O px
73 0.184167 3 C px 42 0.166975 2 C pz
152 0.156455 6 C px 158 0.153522 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.006484D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.528262 8 C py 305 -0.476785 11 C px
275 0.465932 10 C s 131 -0.432771 5 C px
220 0.428453 8 C pz 218 0.340768 8 C px
102 0.338172 4 C px 307 -0.316139 11 C pz
133 -0.297269 5 C pz 127 -0.280536 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472452D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.717805 14 H s 275 -1.559529 10 C s
43 -1.098825 2 C s 353 1.088882 15 H s
133 1.073925 5 C pz 75 0.910579 3 C pz
131 -0.778289 5 C px 219 -0.699409 8 C py
383 0.576332 18 H s 132 -0.568196 5 C py
Vector 44 Occ=0.000000D+00 E=-3.141816D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.223966 10 C s 43 1.850043 2 C s
393 -1.614061 19 H s 383 -1.486818 18 H s
363 -1.387648 16 H s 130 -1.376182 5 C s
343 1.129615 14 H s 75 -1.075713 3 C pz
306 -1.053600 11 C py 307 1.046729 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.506302D-03
MO Center= -3.5D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.501051 3 C s 343 -2.391142 14 H s
43 2.348752 2 C s 133 -2.057558 5 C pz
393 -2.000554 19 H s 323 -1.958386 12 H s
75 -1.688323 3 C pz 130 -1.411783 5 C s
306 -1.382259 11 C py 131 1.351506 5 C px
Vector 46 Occ=0.000000D+00 E= 1.494679D-02
MO Center= -2.3D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.263092 5 C s 275 2.237393 10 C s
333 -2.212966 13 H s 393 2.086053 19 H s
43 -1.895795 2 C s 343 -1.674616 14 H s
72 -1.633776 3 C s 306 1.558102 11 C py
103 1.476407 4 C py 383 -1.240908 18 H s
Vector 47 Occ=0.000000D+00 E= 2.312785D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.469765 3 C s 130 -2.378594 5 C s
383 -2.386350 18 H s 363 2.156263 16 H s
275 -1.713844 10 C s 373 1.553660 17 H s
219 -1.210872 8 C py 75 -1.138742 3 C pz
102 0.943769 4 C px 104 -0.887225 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730536D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.538575 3 C s 130 -5.302359 5 C s
323 2.870861 12 H s 43 -2.462272 2 C s
104 -2.456410 4 C pz 101 -2.190368 4 C s
162 1.832653 6 C pz 393 -1.788163 19 H s
74 1.419583 3 C py 159 1.402517 6 C s
Vector 49 Occ=0.000000D+00 E= 2.920138D-02
MO Center= 1.6D-01, -9.2D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.091650 5 C s 363 2.987490 16 H s
43 2.965746 2 C s 333 -2.714701 13 H s
103 2.694654 4 C py 275 2.618276 10 C s
159 -2.313316 6 C s 277 1.932055 10 C py
393 1.830115 19 H s 373 -1.797116 17 H s
Vector 50 Occ=0.000000D+00 E= 3.753857D-02
MO Center= -5.0D-02, -6.7D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.157875 2 C s 159 -2.356562 6 C s
383 2.361307 18 H s 75 -2.020610 3 C pz
373 -2.004217 17 H s 333 -1.734086 13 H s
72 -1.501884 3 C s 101 1.449940 4 C s
132 -1.232312 5 C py 103 1.213088 4 C py
Vector 51 Occ=0.000000D+00 E= 4.837661D-02
MO Center= -8.6D-02, -2.0D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.122975 3 C s 343 -3.619456 14 H s
393 -3.432515 19 H s 130 -3.250370 5 C s
363 3.191233 16 H s 333 2.748531 13 H s
373 -2.756991 17 H s 133 -2.446956 5 C pz
307 2.101012 11 C pz 103 -2.046961 4 C py
Vector 52 Occ=0.000000D+00 E= 5.669093D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.095340 14 H s 333 -4.243804 13 H s
132 -3.728741 5 C py 219 -3.014111 8 C py
101 2.744280 4 C s 393 -2.743572 19 H s
103 2.728684 4 C py 323 2.672709 12 H s
74 -2.215273 3 C py 353 -2.176005 15 H s
Vector 53 Occ=0.000000D+00 E= 6.014388D-02
MO Center= -1.5D-02, 3.6D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.869331 3 C s 130 -4.562931 5 C s
343 3.166320 14 H s 393 -2.968059 19 H s
104 -2.387750 4 C pz 333 -2.381789 13 H s
323 2.224274 12 H s 73 2.184455 3 C px
373 2.024927 17 H s 103 2.004516 4 C py
Vector 54 Occ=0.000000D+00 E= 6.680097D-02
MO Center= 5.3D-01, -7.8D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.367394 3 C s 43 -8.143889 2 C s
130 -6.222409 5 C s 101 -5.812137 4 C s
159 5.731256 6 C s 74 3.624709 3 C py
161 2.397179 6 C py 275 2.222031 10 C s
73 -1.947575 3 C px 46 1.840316 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.116956D-02
MO Center= -8.2D-01, 5.3D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.551116 3 C s 130 -8.452182 5 C s
101 -3.506326 4 C s 43 -3.219159 2 C s
104 -2.849653 4 C pz 75 -2.740112 3 C pz
159 2.385649 6 C s 307 2.354627 11 C pz
393 -2.317544 19 H s 102 2.220662 4 C px
Vector 56 Occ=0.000000D+00 E= 8.433059D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.226720 2 C s 75 -11.011406 3 C pz
159 -9.541529 6 C s 133 -8.549314 5 C pz
73 6.966161 3 C px 101 6.193699 4 C s
343 -5.646106 14 H s 131 5.527636 5 C px
130 -4.988300 5 C s 161 -4.413702 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663360D-02
MO Center= -6.8D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.850575 2 C s 159 -8.920937 6 C s
101 6.497555 4 C s 75 -5.558231 3 C pz
72 -4.741132 3 C s 74 -3.978114 3 C py
333 -3.938287 13 H s 132 -3.877378 5 C py
133 -3.474419 5 C pz 103 3.019746 4 C py
Vector 58 Occ=0.000000D+00 E= 9.586176D-02
MO Center= -2.7D-01, -8.9D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.779727 2 C s 219 6.558359 8 C py
306 -4.265228 11 C py 275 3.936176 10 C s
75 -3.730834 3 C pz 373 3.572200 17 H s
133 -3.434069 5 C pz 383 -3.240361 18 H s
393 -3.212197 19 H s 130 -2.962483 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010808D-01
MO Center= 3.7D-01, -3.9D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.633976 2 C s 219 5.250386 8 C py
159 -3.335072 6 C s 306 -3.074371 11 C py
275 3.023590 10 C s 131 2.895378 5 C px
343 -2.839883 14 H s 160 -2.818350 6 C px
133 -2.546996 5 C pz 75 -2.325210 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055533D-01
MO Center= -1.3D-01, -6.3D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.163015 2 C s 75 -9.557590 3 C pz
159 -9.184035 6 C s 275 -7.511928 10 C s
133 -7.471686 5 C pz 393 -6.537788 19 H s
130 -6.314155 5 C s 73 5.779553 3 C px
162 5.186428 6 C pz 101 5.099539 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122872D-01
MO Center= 5.9D-01, 1.1D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.002823 2 C s 72 -13.556367 3 C s
159 -12.533577 6 C s 132 -6.235567 5 C py
343 5.788126 14 H s 101 5.477269 4 C s
46 -4.650828 2 C pz 75 -4.623785 3 C pz
74 -4.263402 3 C py 161 -4.040756 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142469D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.911727 3 C s 275 8.887545 10 C s
307 6.245171 11 C pz 393 -6.188878 19 H s
130 -5.337345 5 C s 306 -4.769718 11 C py
305 -4.392124 11 C px 323 -3.793725 12 H s
75 -3.320905 3 C pz 74 3.032699 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188440D-01
MO Center= 4.0D-01, 5.9D-01, -9.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.068134 3 C s 130 -10.268811 5 C s
159 7.536608 6 C s 275 6.905354 10 C s
43 -6.359640 2 C s 101 -5.809773 4 C s
74 5.594957 3 C py 104 -3.825065 4 C pz
103 3.514512 4 C py 343 -3.358462 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260162D-01
MO Center= 7.2D-04, -1.7D+00, -5.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.265281 3 C s 43 -14.834976 2 C s
130 -14.528632 5 C s 159 12.170449 6 C s
275 -12.211070 10 C s 219 -8.609397 8 C py
101 -7.377969 4 C s 162 5.864161 6 C pz
74 5.612619 3 C py 307 4.886781 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280501D-01
MO Center= -2.8D-01, -8.8D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.759576 2 C s 159 -9.353211 6 C s
72 -6.441940 3 C s 275 -5.474061 10 C s
101 5.102333 4 C s 75 -4.709703 3 C pz
219 4.346571 8 C py 73 4.193993 3 C px
306 -4.194065 11 C py 161 -3.751720 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314938D-01
MO Center= -2.2D-01, 3.2D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.979091 3 C s 130 -6.581940 5 C s
43 4.541812 2 C s 323 -3.965565 12 H s
104 -3.829606 4 C pz 363 3.402274 16 H s
74 3.289807 3 C py 219 3.216726 8 C py
277 2.793499 10 C py 131 2.706771 5 C px
Vector 67 Occ=0.000000D+00 E= 1.396002D-01
MO Center= -5.6D-02, -9.2D-01, 3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.382220 16 H s 277 4.031894 10 C py
373 -3.444224 17 H s 275 2.852678 10 C s
305 -2.405194 11 C px 306 2.354249 11 C py
74 -2.204764 3 C py 162 2.156319 6 C pz
43 -2.069644 2 C s 383 -2.063860 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405667D-01
MO Center= -5.4D-01, -4.8D-01, 6.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.557640 3 C s 43 -13.108746 2 C s
159 11.635546 6 C s 101 -7.338533 4 C s
74 6.582435 3 C py 130 -6.297398 5 C s
75 5.549122 3 C pz 46 5.225824 2 C pz
220 4.287147 8 C pz 161 4.253937 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455093D-01
MO Center= -5.1D-01, 3.1D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.198257 2 C s 159 -10.523679 6 C s
132 -8.335770 5 C py 73 7.828585 3 C px
104 -7.645772 4 C pz 75 -7.377844 3 C pz
130 -7.313058 5 C s 46 -6.879811 2 C pz
323 6.161459 12 H s 101 6.085266 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492240D-01
MO Center= -3.0D-01, 2.7D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.778002 3 C s 130 -6.482063 5 C s
104 -5.397613 4 C pz 103 -4.944451 4 C py
323 4.949860 12 H s 275 -4.892976 10 C s
101 -4.776125 4 C s 159 4.697095 6 C s
102 4.052011 4 C px 43 -3.968363 2 C s
Vector 71 Occ=0.000000D+00 E= 1.505330D-01
MO Center= 5.0D-01, 1.3D+00, -7.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.161927 2 C s 159 -9.378251 6 C s
103 8.821080 4 C py 132 -8.544241 5 C py
333 -8.579270 13 H s 75 -7.837174 3 C pz
101 7.427244 4 C s 130 -6.767083 5 C s
102 5.956430 4 C px 343 5.712988 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601754D-01
MO Center= 3.5D-02, 5.3D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.406228 14 H s 132 -7.189847 5 C py
162 -5.767682 6 C pz 133 5.688505 5 C pz
72 -5.525679 3 C s 220 4.598284 8 C pz
103 4.449779 4 C py 333 -3.758099 13 H s
43 3.135502 2 C s 393 -3.073865 19 H s
Vector 73 Occ=0.000000D+00 E= 1.638861D-01
MO Center= 4.5D-01, -2.8D-01, 3.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.615067 2 C s 72 -13.042143 3 C s
159 -12.944252 6 C s 75 -10.830282 3 C pz
101 9.156899 4 C s 133 -5.150696 5 C pz
130 4.794640 5 C s 307 4.553306 11 C pz
393 -4.221483 19 H s 74 -4.161436 3 C py
Vector 74 Occ=0.000000D+00 E= 1.642494D-01
MO Center= -4.2D-01, -9.8D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.827232 3 C s 130 -24.861125 5 C s
101 -11.256130 4 C s 104 -11.239618 4 C pz
43 -10.081435 2 C s 74 9.861669 3 C py
159 9.426789 6 C s 393 -8.869854 19 H s
102 6.897315 4 C px 323 5.478562 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708098D-01
MO Center= 3.5D-01, -5.8D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.181078 3 C s 103 5.195472 4 C py
130 -5.185690 5 C s 43 -4.495986 2 C s
333 -4.344204 13 H s 306 3.839539 11 C py
343 3.475856 14 H s 307 3.385906 11 C pz
132 -3.173042 5 C py 45 2.930258 2 C py
Vector 76 Occ=0.000000D+00 E= 1.810024D-01
MO Center= -4.3D-01, 5.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.017584 2 C s 130 -9.564570 5 C s
72 6.933007 3 C s 75 -6.652568 3 C pz
133 -6.202711 5 C pz 102 5.985065 4 C px
333 5.783923 13 H s 159 -5.068760 6 C s
104 -5.023536 4 C pz 103 -4.893311 4 C py
Vector 77 Occ=0.000000D+00 E= 1.822987D-01
MO Center= 5.0D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.543499 5 C s 43 -18.444862 2 C s
104 14.844233 4 C pz 72 -13.787961 3 C s
75 12.133442 3 C pz 159 9.918344 6 C s
132 8.385169 5 C py 73 -7.730927 3 C px
102 -7.602497 4 C px 131 -6.431969 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928354D-01
MO Center= 1.7D-01, 1.7D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.920677 2 C s 72 -17.370081 3 C s
159 -15.200812 6 C s 101 9.119914 4 C s
46 -6.089988 2 C pz 73 5.411223 3 C px
131 5.023814 5 C px 74 -4.654579 3 C py
104 -4.556863 4 C pz 130 4.403516 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977726D-01
MO Center= -8.1D-02, -3.4D-02, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.473530 2 C s 75 -10.638303 3 C pz
130 -10.602460 5 C s 159 -10.469196 6 C s
73 10.188171 3 C px 161 -7.846779 6 C py
131 7.489796 5 C px 306 -6.520091 11 C py
133 -6.475138 5 C pz 104 -5.880677 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023344D-01
MO Center= 2.5D-01, 1.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.210430 3 C s 130 -37.080430 5 C s
104 -16.791341 4 C pz 101 -13.923167 4 C s
74 10.936548 3 C py 159 9.972800 6 C s
102 9.778682 4 C px 43 -8.300095 2 C s
161 6.810175 6 C py 132 -5.629994 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072469D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.820172 3 C s 130 -31.757563 5 C s
133 -14.409211 5 C pz 219 13.603302 8 C py
74 12.718115 3 C py 75 -12.688395 3 C pz
162 10.528794 6 C pz 104 -10.457403 4 C pz
101 -10.034702 4 C s 275 9.350507 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242379D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.071981 2 C s 159 -16.255956 6 C s
72 -11.813610 3 C s 132 -9.962308 5 C py
219 -8.562087 8 C py 104 -8.353249 4 C pz
46 -7.540118 2 C pz 162 6.175001 6 C pz
101 5.965499 4 C s 102 5.715424 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350579D-01
MO Center= 4.2D-01, -4.2D-01, 1.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.393633 3 C s 219 -12.579521 8 C py
275 -11.585120 10 C s 130 -9.109439 5 C s
73 6.953695 3 C px 220 -5.767733 8 C pz
104 -5.066646 4 C pz 75 -4.850679 3 C pz
213 4.426429 8 C s 217 4.299106 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411509D-01
MO Center= 4.1D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.980575 5 C s 72 47.388113 3 C s
104 -26.220884 4 C pz 75 -24.053674 3 C pz
43 18.939900 2 C s 102 18.392227 4 C px
133 -15.698033 5 C pz 132 -14.070892 5 C py
73 12.677940 3 C px 103 11.440316 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460730D-01
MO Center= 5.8D-02, -9.0D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.431876 3 C s 101 -14.428730 4 C s
130 -14.496136 5 C s 159 13.313557 6 C s
43 -12.339495 2 C s 275 11.163920 10 C s
74 9.878890 3 C py 219 8.526792 8 C py
75 7.478162 3 C pz 104 -7.295656 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519005D-01
MO Center= 4.7D-01, -7.2D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.688511 5 C s 72 22.498373 3 C s
104 -12.506817 4 C pz 75 -11.772697 3 C pz
132 -11.012521 5 C py 73 10.793701 3 C px
219 -10.088724 8 C py 43 9.852765 2 C s
133 -6.859540 5 C pz 306 6.825985 11 C py
Vector 87 Occ=0.000000D+00 E= 2.577159D-01
MO Center= 2.3D-01, 2.5D-01, 6.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.781664 3 C s 130 -18.830935 5 C s
104 -11.923102 4 C pz 219 10.705949 8 C py
306 -8.542788 11 C py 101 -7.549622 4 C s
74 7.418396 3 C py 393 -5.880496 19 H s
102 4.906636 4 C px 73 4.761806 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617580D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.623220 2 C s 72 -44.296481 3 C s
159 -40.608969 6 C s 101 25.653096 4 C s
75 -20.325368 3 C pz 74 -16.211689 3 C py
161 -14.893385 6 C py 73 12.444773 3 C px
130 10.793203 5 C s 162 -10.772832 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670966D-01
MO Center= -3.5D-01, 1.2D-01, 5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.215583 2 C s 159 -39.021263 6 C s
72 -25.711349 3 C s 75 -25.371959 3 C pz
101 22.348042 4 C s 132 -18.360111 5 C py
73 14.900870 3 C px 275 10.691165 10 C s
104 -9.882764 4 C pz 74 -9.334828 3 C py
Vector 90 Occ=0.000000D+00 E= 2.724409D-01
MO Center= -2.9D-01, 5.6D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.197418 3 C s 130 -15.531601 5 C s
43 -9.716559 2 C s 133 -7.418456 5 C pz
275 7.453944 10 C s 101 -7.376770 4 C s
307 7.110968 11 C pz 159 6.917478 6 C s
162 6.935063 6 C pz 74 5.516925 3 C py
Vector 91 Occ=0.000000D+00 E= 2.770990D-01
MO Center= 7.5D-01, 6.8D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.550657 2 C s 159 -29.589473 6 C s
75 -22.900989 3 C pz 133 -16.229719 5 C pz
73 13.994230 3 C px 101 13.570551 4 C s
130 -13.251526 5 C s 104 -11.547028 4 C pz
131 10.126552 5 C px 72 -8.836720 3 C s
Vector 92 Occ=0.000000D+00 E= 2.873072D-01
MO Center= -1.8D-02, -2.7D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.604632 3 C s 130 -24.694362 5 C s
275 -17.651973 10 C s 104 -13.847060 4 C pz
219 -10.129879 8 C py 102 8.737003 4 C px
132 -7.927495 5 C py 75 -7.064395 3 C pz
133 -6.442300 5 C pz 307 6.182505 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901738D-01
MO Center= -1.7D-01, 3.4D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.926092 2 C s 130 -19.432138 5 C s
75 -15.016202 3 C pz 72 13.701216 3 C s
275 -13.420593 10 C s 132 -12.290328 5 C py
104 -11.871360 4 C pz 159 -10.433773 6 C s
73 9.223064 3 C px 102 7.500606 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935738D-01
MO Center= 1.1D-02, 7.4D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.565069 3 C pz 307 10.361927 11 C pz
72 10.248904 3 C s 219 -10.243855 8 C py
220 -10.288702 8 C pz 130 -8.826973 5 C s
133 -7.638074 5 C pz 73 6.107870 3 C px
162 5.938704 6 C pz 104 -5.761619 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045343D-01
MO Center= -4.5D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.287074 5 C s 43 -28.375353 2 C s
72 -26.555413 3 C s 104 25.605009 4 C pz
75 22.701966 3 C pz 132 21.373546 5 C py
159 16.683913 6 C s 102 -16.309536 4 C px
73 -13.570950 3 C px 46 9.587736 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.136000D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.337723 3 C s 130 -12.106185 5 C s
43 -11.916060 2 C s 159 10.019716 6 C s
101 -8.456083 4 C s 74 7.283595 3 C py
275 5.613328 10 C s 161 4.929862 6 C py
160 -3.775191 6 C px 213 -3.704160 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231472D-01
MO Center= -5.0D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.903222 3 C s 130 -32.216684 5 C s
43 -21.928150 2 C s 159 20.229226 6 C s
101 -17.502736 4 C s 104 -14.620067 4 C pz
74 13.297968 3 C py 161 9.912670 6 C py
102 9.322570 4 C px 219 -6.588162 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291159D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.746211 3 C s 130 -32.315729 5 C s
43 17.596691 2 C s 104 -15.776956 4 C pz
75 -13.462266 3 C pz 133 -13.477257 5 C pz
74 12.597077 3 C py 102 9.918524 4 C px
73 8.288123 3 C px 131 7.999640 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388805D-01
MO Center= 4.0D-01, -1.8D-03, 9.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.061423 5 C s 72 -8.228093 3 C s
246 -6.032917 9 O s 132 5.754029 5 C py
161 -5.732712 6 C py 104 5.628097 4 C pz
343 -5.355688 14 H s 101 5.316535 4 C s
126 5.113486 5 C s 219 5.117943 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486992D-01
MO Center= 4.3D-01, -3.8D-01, -7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.225332 2 C s 159 -16.900482 6 C s
72 -16.545388 3 C s 74 -13.512574 3 C py
219 -11.697305 8 C py 101 10.485931 4 C s
132 -10.537012 5 C py 306 9.720630 11 C py
75 -6.265702 3 C pz 103 5.745997 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575656D-01
MO Center= 6.0D-01, -2.4D-01, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.445958 2 C s 72 -21.417374 3 C s
159 -18.424616 6 C s 75 -11.658686 3 C pz
103 -11.405272 4 C py 101 11.076029 4 C s
161 -10.231034 6 C py 246 -8.356065 9 O s
130 8.215070 5 C s 73 7.455589 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596495D-01
MO Center= -4.4D-01, 6.9D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.643534 3 C s 130 -22.620218 5 C s
159 21.472211 6 C s 43 -18.831920 2 C s
74 18.184473 3 C py 101 -15.862711 4 C s
306 -10.504186 11 C py 104 -8.194851 4 C pz
275 7.718932 10 C s 393 -6.644067 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634300D-01
MO Center= 1.2D-01, 1.2D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.759582 2 C s 130 -12.184896 5 C s
104 -9.439351 4 C pz 132 -7.956210 5 C py
159 -7.658018 6 C s 75 -7.405465 3 C pz
102 6.177188 4 C px 72 5.710723 3 C s
103 5.380961 4 C py 188 -4.708196 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662626D-01
MO Center= -3.8D-02, 1.5D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.929333 2 C s 159 -20.442727 6 C s
75 -12.519043 3 C pz 162 -9.923047 6 C pz
104 -9.583473 4 C pz 72 -9.043770 3 C s
130 -8.274315 5 C s 101 8.213294 4 C s
73 7.856216 3 C px 161 -7.826201 6 C py
Vector 105 Occ=0.000000D+00 E= 3.810521D-01
MO Center= 9.2D-02, 1.3D-01, 4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.852566 5 C s 72 21.605464 3 C s
43 10.431761 2 C s 104 -8.893272 4 C pz
132 -8.155763 5 C py 74 7.886099 3 C py
75 -7.471308 3 C pz 188 7.167279 7 O s
14 -5.973287 1 O s 102 5.951967 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864103D-01
MO Center= -2.8D-01, 2.3D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.475260 3 C s 130 -10.920058 5 C s
104 -5.772157 4 C pz 68 4.908441 3 C s
103 4.227975 4 C py 75 -3.760795 3 C pz
102 3.639755 4 C px 300 -3.448229 11 C s
275 -3.044471 10 C s 97 2.940642 4 C s
Vector 107 Occ=0.000000D+00 E= 3.926088D-01
MO Center= 3.2D-01, -3.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.609182 3 C s 159 23.128014 6 C s
43 -22.834389 2 C s 101 -16.079929 4 C s
130 -14.346293 5 C s 74 13.486937 3 C py
219 9.408434 8 C py 275 9.384212 10 C s
75 8.460873 3 C pz 306 -6.968062 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291783D-01
MO Center= -2.3D-01, -5.3D-01, 4.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.906798 5 C s 72 -12.166596 3 C s
75 11.889930 3 C pz 43 -10.576550 2 C s
104 8.181561 4 C pz 159 8.079241 6 C s
73 -7.263966 3 C px 133 6.612808 5 C pz
300 6.320489 11 C s 102 -5.350430 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382576D-01
MO Center= -2.2D-02, -8.0D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.897821 2 C s 159 -7.903053 6 C s
72 -6.546080 3 C s 75 -4.811871 3 C pz
306 -4.711630 11 C py 39 -4.606812 2 C s
300 4.405917 11 C s 219 3.818183 8 C py
188 3.692900 7 O s 101 3.472414 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478767D-01
MO Center= 3.1D-01, -2.2D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.801733 2 C s 159 -27.973576 6 C s
75 -20.802653 3 C pz 101 15.052641 4 C s
72 -13.497464 3 C s 73 12.295942 3 C px
74 -10.203930 3 C py 188 8.799761 7 O s
132 -8.610462 5 C py 133 -8.268725 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606665D-01
MO Center= 4.0D-02, 1.2D+00, 3.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.061771 5 C s 72 -12.145902 3 C s
75 7.407416 3 C pz 104 5.768025 4 C pz
132 4.610008 5 C py 213 4.543629 8 C s
14 -4.443813 1 O s 73 -4.442132 3 C px
219 -4.339515 8 C py 275 -4.241840 10 C s
Vector 112 Occ=0.000000D+00 E= 4.663616D-01
MO Center= 8.0D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.458401 2 C s 300 6.788184 11 C s
159 -6.086432 6 C s 188 5.436390 7 O s
155 -5.384712 6 C s 97 -4.563220 4 C s
162 4.558942 6 C pz 213 -4.128360 8 C s
130 -3.757381 5 C s 75 -3.363329 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803639D-01
MO Center= -5.1D-01, 9.6D-01, 7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.706826 3 C s 43 -15.886016 2 C s
159 13.085958 6 C s 130 -10.340297 5 C s
39 -7.476157 2 C s 101 -7.145819 4 C s
14 5.406353 1 O s 126 5.241850 5 C s
188 -5.004919 7 O s 74 4.943849 3 C py
Vector 114 Occ=0.000000D+00 E= 4.842045D-01
MO Center= 1.3D-01, 6.2D-01, -2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.486673 2 C s 219 -4.377542 8 C py
300 4.258772 11 C s 126 4.102672 5 C s
97 -4.006653 4 C s 75 -3.957491 3 C pz
159 -3.573414 6 C s 271 -3.289451 10 C s
275 -3.143103 10 C s 101 3.087383 4 C s
Vector 115 Occ=0.000000D+00 E= 5.045191D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.629950 4 C s 75 12.457760 3 C pz
130 12.031829 5 C s 43 -9.770973 2 C s
126 -8.259076 5 C s 159 8.212718 6 C s
73 -7.880026 3 C px 132 7.314523 5 C py
300 6.960419 11 C s 72 -5.948695 3 C s
center of mass
--------------
x = 0.06228018 y = 0.06901535 z = 0.08841229
moments of inertia (a.u.)
------------------
2950.566021537556 383.176034938720 677.127192251454
383.176034938720 1630.436573782093 -893.002495077720
677.127192251454 -893.002495077720 2142.915156561377
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.629499 -2.672775 -2.672775 5.975049
1 0 1 0 -0.868083 -0.671652 -0.671652 0.475222
1 0 0 1 -1.522791 -1.917470 -1.917470 2.312149
2 2 0 0 -47.746581 -136.134425 -136.134425 224.522269
2 1 1 0 5.479594 98.657131 98.657131 -191.834668
2 1 0 1 -1.854808 181.268808 181.268808 -364.392423
2 0 2 0 -51.893714 -500.249749 -500.249749 948.605784
2 0 1 1 -6.294151 -239.330420 -239.330420 472.366689
2 0 0 2 -46.118882 -355.485680 -355.485680 664.852479
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.527730 5.173085 4.741972 0.000010 0.000004 0.000005
2 C -2.311324 2.942582 4.272391 0.000018 -0.000018 0.000009
3 C -0.986274 1.898543 2.058194 -0.000150 0.000009 -0.000102
4 C 0.161854 3.479950 0.281978 -0.000020 0.000021 -0.000027
5 C 1.398827 2.419607 -1.753969 0.000096 -0.000010 0.000077
6 C 1.528120 -0.200357 -2.077052 -0.000632 0.000018 -0.000382
7 O 2.843319 -1.230428 -4.049256 0.000045 0.000014 -0.000000
8 C 0.336197 -1.809593 -0.330961 0.001784 -0.000027 0.000401
9 O 0.328007 -4.385229 -0.383760 -0.003122 0.000048 -0.000397
10 C 0.481481 -5.748332 -2.716789 0.001502 -0.000032 0.000119
11 C -0.887304 -0.710409 1.721240 0.000456 -0.000025 0.000286
12 H -3.140675 1.505911 5.550421 -0.000015 0.000007 -0.000002
13 H 0.074644 5.503444 0.533977 -0.000016 -0.000001 -0.000002
14 H 2.324709 3.617265 -3.134452 0.000028 -0.000010 0.000010
15 H 3.528989 0.105696 -5.074233 -0.000091 0.000005 -0.000051
16 H 0.023182 -7.689011 -2.227577 0.000212 -0.000036 0.000055
17 H 2.362379 -5.656546 -3.532293 -0.000055 0.000169 -0.000105
18 H -0.897169 -5.039823 -4.075313 -0.000121 -0.000137 0.000056
19 H -1.779234 -1.963086 3.069782 0.000073 -0.000000 0.000049
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.24 |
----------------------------------------
| WALL | 0.01 | 15.38 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 37 -535.49139422 -1.6D-06 0.00081 0.00013 0.00250 0.00907 2306.4
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 1.21163 0.00000
2 Stretch 2 3 1.47302 0.00000
3 Stretch 2 12 1.10814 0.00000
4 Stretch 3 4 1.39747 -0.00000
5 Stretch 3 11 1.39305 -0.00000
6 Stretch 4 5 1.37988 -0.00000
7 Stretch 4 13 1.08005 -0.00000
8 Stretch 5 6 1.39860 0.00000
9 Stretch 5 14 1.08415 -0.00000
10 Stretch 6 7 1.36773 0.00001
11 Stretch 6 8 1.40597 0.00000
12 Stretch 7 15 0.96216 -0.00000
13 Stretch 8 9 1.36326 -0.00000
14 Stretch 8 11 1.39171 0.00001
15 Stretch 9 10 1.43217 -0.00000
16 Stretch 10 16 1.08650 -0.00000
17 Stretch 10 17 1.08594 -0.00000
18 Stretch 10 18 1.09070 -0.00000
19 Stretch 11 19 1.08233 0.00000
20 Bend 1 2 3 124.99513 -0.00000
21 Bend 1 2 12 120.38049 -0.00000
22 Bend 2 3 4 121.15574 0.00000
23 Bend 2 3 11 119.43443 -0.00000
24 Bend 3 2 12 114.62437 0.00001
25 Bend 3 4 5 119.20149 -0.00001
26 Bend 3 4 13 119.47698 -0.00000
27 Bend 3 11 8 122.11234 0.00001
28 Bend 3 11 19 120.41096 -0.00000
29 Bend 4 3 11 119.40892 0.00000
30 Bend 4 5 6 121.44956 0.00001
31 Bend 4 5 14 120.18356 0.00000
32 Bend 5 4 13 121.32042 0.00001
33 Bend 5 6 7 120.87953 -0.00002
34 Bend 5 6 8 119.87600 -0.00000
35 Bend 6 5 14 118.36021 -0.00001
36 Bend 6 7 15 109.21881 -0.00001
37 Bend 6 8 9 126.40628 0.00006
38 Bend 6 8 11 117.92892 -0.00001
39 Bend 7 6 8 119.23278 0.00002
40 Bend 8 9 10 121.40183 0.00007
41 Bend 8 11 19 117.47656 -0.00000
42 Bend 9 8 11 115.61809 -0.00005
43 Bend 9 10 16 104.95159 -0.00002
44 Bend 9 10 17 111.84012 -0.00000
45 Bend 9 10 18 110.92361 0.00002
46 Bend 16 10 17 109.97131 -0.00000
47 Bend 16 10 18 109.43001 0.00001
48 Bend 17 10 18 109.61905 -0.00001
49 Torsion 1 2 3 4 0.15972 0.00000
50 Torsion 1 2 3 11 -179.49140 -0.00001
51 Torsion 2 3 4 5 179.52577 -0.00001
52 Torsion 2 3 4 13 -0.09545 -0.00001
53 Torsion 2 3 11 8 -179.98017 -0.00000
54 Torsion 2 3 11 19 0.15947 -0.00000
55 Torsion 3 4 5 6 -0.00972 0.00002
56 Torsion 3 4 5 14 -179.05469 -0.00001
57 Torsion 3 11 8 6 0.91554 0.00000
58 Torsion 3 11 8 9 178.59040 0.00007
59 Torsion 4 3 2 12 -179.81352 0.00000
60 Torsion 4 3 11 8 0.36255 -0.00002
61 Torsion 4 3 11 19 -179.49780 -0.00002
62 Torsion 4 5 6 7 -177.43274 -0.00006
63 Torsion 4 5 6 8 1.31397 -0.00004
64 Torsion 5 4 3 11 -0.82302 0.00001
65 Torsion 5 6 7 15 -1.75136 -0.00004
66 Torsion 5 6 8 9 -179.12503 -0.00005
67 Torsion 5 6 8 11 -1.73019 0.00003
68 Torsion 6 5 4 13 179.60428 0.00002
69 Torsion 6 8 9 10 -29.79388 0.00081
70 Torsion 6 8 11 19 -179.22020 -0.00000
71 Torsion 7 6 5 14 1.62912 -0.00003
72 Torsion 7 6 8 9 -0.35764 -0.00003
73 Torsion 7 6 8 11 177.03719 0.00005
74 Torsion 8 6 5 14 -179.62417 -0.00001
75 Torsion 8 6 7 15 179.49398 -0.00006
76 Torsion 8 9 10 16 -167.92602 -0.00022
77 Torsion 8 9 10 17 72.87261 -0.00021
78 Torsion 8 9 10 18 -49.84497 -0.00021
79 Torsion 9 8 11 19 -1.54534 0.00007
80 Torsion 10 9 8 11 152.75876 0.00074
81 Torsion 11 3 2 12 0.53536 -0.00001
82 Torsion 11 3 4 13 179.55575 0.00001
83 Torsion 13 4 5 14 0.55931 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.0D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29118E-07
Largest S eigenvalue : 8.44185E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.55D-06 6.03D-06 8.44D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2011.2
Time prior to 1st pass: 2011.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913830616 -1.12D+03 4.97D-05 7.16D-05 2016.1
d= 0,ls=0.0,diis 2 -535.4913958429 -1.28D-05 3.34D-06 5.56D-07 2021.1
d= 0,ls=0.0,diis 3 -535.4913959649 -1.22D-07 9.92D-07 1.27D-07 2026.1
Total DFT energy = -535.491395964889
One electron energy = -1881.093016192749
Coulomb energy = 836.460471348143
Exchange-Corr. energy = -72.238195907968
Nuclear repulsion energy = 581.379344787686
Numeric. integr. density = 79.999990497469
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019334D+01
MO Center= -2.7D-01, 1.3D+00, 7.0D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.432659 3 C s 88 -0.361516 4 C s
60 0.346482 3 C s 89 -0.289559 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097652D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467067 7 O s 184 0.319953 7 O s
238 0.182395 9 O s 176 -0.158502 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070962D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469808 9 O s 242 0.325509 9 O s
180 -0.200715 7 O s 184 -0.163160 7 O s
213 0.158560 8 C s 234 -0.158648 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046833D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483225 1 O s 10 0.315304 1 O s
35 0.215127 2 C s 2 -0.164866 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780778D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221786 3 C s 296 0.216815 11 C s
93 0.209610 4 C s 122 0.198386 5 C s
151 0.173762 6 C s 209 0.172687 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804491D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260181 8 C s 93 0.236916 4 C s
122 0.202533 5 C s 267 0.192576 10 C s
296 -0.177491 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783956D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270764 3 C s 151 -0.249819 6 C s
122 -0.210451 5 C s 296 0.175837 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111480D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332525 10 C s 93 -0.170206 4 C s
151 0.156771 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672180D-01
MO Center= 6.9D-02, -7.6D-02, 1.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218270 11 C s 35 0.201530 2 C s
151 0.174418 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445766D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229577 4 C s 35 -0.188919 2 C s
122 -0.188150 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805185D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223927 2 C s 209 0.171742 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745833D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194272 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343011D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121615 9 O py 38 0.120311 2 C pz
321 0.111038 12 H s 96 -0.109503 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088093D-01
MO Center= -1.4D-02, -5.1D-01, 6.3D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163240 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911723D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192243 3 C s 130 -0.154851 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815228D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181258 9 O px 268 0.180391 10 C px
243 0.156723 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594750D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139210 6 C s 299 0.137846 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.502013D-01
MO Center= -1.1D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127087 7 O py 298 0.119681 11 C py
8 0.118915 1 O py 10 0.115284 1 O s
391 -0.115665 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449473D-01
MO Center= 4.6D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140481 10 C py 268 0.126981 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342907D-01
MO Center= 4.7D-01, -3.6D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192495 7 O px 185 0.168317 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216384D-01
MO Center= -7.9D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190872 1 O py 72 -0.179040 3 C s
182 -0.164042 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065977D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219184 1 O px 36 0.188318 2 C px
11 0.182029 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957855D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194275 7 O py 186 0.160059 7 O py
96 -0.150970 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857585D-01
MO Center= 6.7D-03, 2.2D-01, 1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183335 4 C py 66 -0.154322 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702889D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146551 7 O px 185 0.136150 7 O px
239 -0.132160 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437671D-01
MO Center= 1.2D-01, -6.2D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188596 9 O pz 245 0.174838 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.264784D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252821 9 O px 243 0.238943 9 O px
235 0.174130 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661269D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188956 5 C px 297 -0.178723 11 C px
127 0.167378 5 C px 301 -0.156346 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620346D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325173 1 O pz 13 0.302888 1 O pz
5 0.225151 1 O pz 43 0.204712 2 C s
7 -0.179797 1 O px 11 -0.167592 1 O px
322 -0.164596 12 H s
Vector 40 Occ=2.000000D+00 E=-2.359091D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207361 9 O px 243 0.203618 9 O px
210 -0.162135 8 C px 214 -0.157469 8 C px
Vector 41 Occ=0.000000D+00 E=-6.740629D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274327 2 C px 156 0.208529 6 C px
11 -0.201590 1 O px 36 0.202377 2 C px
102 -0.188274 4 C px 7 -0.186192 1 O px
73 0.185039 3 C px 42 0.167073 2 C pz
152 0.156431 6 C px 158 0.153435 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.007731D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.530755 8 C py 305 -0.477196 11 C px
275 0.468959 10 C s 131 -0.428019 5 C px
220 0.426804 8 C pz 102 0.340555 4 C px
218 0.341912 8 C px 307 -0.315322 11 C pz
133 -0.303801 5 C pz 127 -0.280325 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471473D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718644 14 H s 275 -1.550070 10 C s
43 -1.094713 2 C s 353 1.088877 15 H s
133 1.073556 5 C pz 75 0.910039 3 C pz
131 -0.780385 5 C px 219 -0.694461 8 C py
383 0.573044 18 H s 132 -0.567130 5 C py
Vector 44 Occ=0.000000D+00 E=-3.145848D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.217174 10 C s 43 1.843366 2 C s
393 -1.614784 19 H s 383 -1.487448 18 H s
130 -1.380644 5 C s 363 -1.387074 16 H s
343 1.124217 14 H s 75 -1.075806 3 C pz
306 -1.052301 11 C py 307 1.047943 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.505370D-03
MO Center= -3.4D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.508621 3 C s 343 -2.391768 14 H s
43 2.347808 2 C s 133 -2.060995 5 C pz
393 -1.998116 19 H s 323 -1.956994 12 H s
75 -1.690948 3 C pz 130 -1.417994 5 C s
306 -1.377346 11 C py 131 1.354238 5 C px
Vector 46 Occ=0.000000D+00 E= 1.492616D-02
MO Center= -4.7D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.257702 5 C s 275 2.231237 10 C s
333 -2.210580 13 H s 393 2.087837 19 H s
43 -1.897630 2 C s 343 -1.677254 14 H s
72 -1.627021 3 C s 306 1.560123 11 C py
103 1.476520 4 C py 383 -1.242234 18 H s
Vector 47 Occ=0.000000D+00 E= 2.314061D-02
MO Center= -1.4D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.498474 3 C s 130 -2.408200 5 C s
383 -2.383579 18 H s 363 2.172279 16 H s
275 -1.725883 10 C s 373 1.544461 17 H s
219 -1.222548 8 C py 75 -1.155037 3 C pz
102 0.955068 4 C px 104 -0.900153 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730907D-02
MO Center= -3.0D-01, -1.5D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.526005 3 C s 130 -5.304105 5 C s
323 2.876076 12 H s 43 -2.453164 2 C s
104 -2.460735 4 C pz 101 -2.186969 4 C s
162 1.824384 6 C pz 393 -1.798734 19 H s
74 1.420367 3 C py 159 1.405142 6 C s
Vector 49 Occ=0.000000D+00 E= 2.924374D-02
MO Center= 1.7D-01, -9.0D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.099641 5 C s 43 2.983043 2 C s
363 2.966776 16 H s 333 -2.718787 13 H s
103 2.697116 4 C py 275 2.607402 10 C s
159 -2.328092 6 C s 277 1.918258 10 C py
393 1.826062 19 H s 373 -1.783796 17 H s
Vector 50 Occ=0.000000D+00 E= 3.753594D-02
MO Center= -5.7D-02, -6.6D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.201880 2 C s 159 -2.388821 6 C s
383 2.364275 18 H s 75 -2.028212 3 C pz
373 -1.986495 17 H s 333 -1.759470 13 H s
72 -1.545954 3 C s 101 1.475409 4 C s
132 -1.247562 5 C py 103 1.230581 4 C py
Vector 51 Occ=0.000000D+00 E= 4.842754D-02
MO Center= -8.2D-02, -2.2D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.092626 3 C s 343 -3.592600 14 H s
393 -3.442516 19 H s 130 -3.270972 5 C s
363 3.183952 16 H s 373 -2.770197 17 H s
333 2.716647 13 H s 133 -2.453205 5 C pz
307 2.105955 11 C pz 103 -2.025728 4 C py
Vector 52 Occ=0.000000D+00 E= 5.666179D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.093456 14 H s 333 -4.238652 13 H s
132 -3.709515 5 C py 219 -3.012128 8 C py
101 2.732988 4 C s 103 2.722195 4 C py
393 -2.715671 19 H s 323 2.657649 12 H s
74 -2.212812 3 C py 353 -2.167008 15 H s
Vector 53 Occ=0.000000D+00 E= 6.017691D-02
MO Center= -7.5D-03, 3.6D-01, 9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.865737 3 C s 130 -4.550110 5 C s
343 3.198114 14 H s 393 -2.967632 19 H s
333 -2.397808 13 H s 104 -2.374468 4 C pz
323 2.228714 12 H s 73 2.159301 3 C px
103 2.016040 4 C py 373 2.025664 17 H s
Vector 54 Occ=0.000000D+00 E= 6.681402D-02
MO Center= 5.3D-01, -6.7D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.256386 3 C s 43 -8.117560 2 C s
130 -6.167250 5 C s 101 -5.796733 4 C s
159 5.717851 6 C s 74 3.615355 3 C py
161 2.411723 6 C py 275 2.236443 10 C s
73 -1.970142 3 C px 46 1.838484 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.112407D-02
MO Center= -8.2D-01, 4.7D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.620601 3 C s 130 -8.504473 5 C s
101 -3.537678 4 C s 43 -3.274352 2 C s
104 -2.858683 4 C pz 75 -2.741984 3 C pz
159 2.433486 6 C s 307 2.377194 11 C pz
393 -2.332671 19 H s 102 2.235986 4 C px
Vector 56 Occ=0.000000D+00 E= 8.435159D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.024615 2 C s 75 -10.926102 3 C pz
159 -9.406786 6 C s 133 -8.514383 5 C pz
73 6.921262 3 C px 101 6.106641 4 C s
343 -5.641617 14 H s 131 5.505712 5 C px
130 -4.975634 5 C s 161 -4.400238 6 C py
Vector 57 Occ=0.000000D+00 E= 8.664187D-02
MO Center= -5.6D-02, 9.9D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.954372 2 C s 159 -8.986532 6 C s
101 6.550614 4 C s 75 -5.622384 3 C pz
72 -4.746342 3 C s 74 -3.993851 3 C py
333 -3.933550 13 H s 132 -3.905714 5 C py
133 -3.533133 5 C pz 73 3.017622 3 C px
Vector 58 Occ=0.000000D+00 E= 9.591098D-02
MO Center= -2.7D-01, -8.9D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.858956 2 C s 219 6.614049 8 C py
306 -4.283385 11 C py 275 3.982663 10 C s
75 -3.749500 3 C pz 373 3.576991 17 H s
133 -3.446172 5 C pz 383 -3.233986 18 H s
393 -3.208250 19 H s 130 -2.967615 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010649D-01
MO Center= 3.7D-01, -4.0D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.547250 2 C s 219 5.187769 8 C py
159 -3.294334 6 C s 306 -3.019181 11 C py
275 2.994943 10 C s 131 2.898003 5 C px
160 -2.829579 6 C px 343 -2.836204 14 H s
133 -2.542788 5 C pz 75 -2.303802 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054606D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.118855 2 C s 75 -9.493141 3 C pz
159 -9.160060 6 C s 133 -7.440960 5 C pz
275 -7.420762 10 C s 393 -6.522224 19 H s
130 -6.184290 5 C s 73 5.731403 3 C px
162 5.170449 6 C pz 101 5.093865 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122911D-01
MO Center= 5.8D-01, 1.1D+00, -7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.981195 2 C s 72 -13.649949 3 C s
159 -12.564247 6 C s 132 -6.246892 5 C py
343 5.797228 14 H s 101 5.485516 4 C s
46 -4.680262 2 C pz 75 -4.567599 3 C pz
74 -4.293041 3 C py 161 -4.037866 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142553D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.822177 3 C s 275 8.838656 10 C s
307 6.269390 11 C pz 393 -6.228973 19 H s
130 -5.403139 5 C s 306 -4.789368 11 C py
305 -4.406040 11 C px 323 -3.770443 12 H s
75 -3.410321 3 C pz 74 2.992038 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188643D-01
MO Center= 4.0D-01, 5.9D-01, -7.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.210940 3 C s 130 -10.424809 5 C s
159 7.525066 6 C s 275 6.736621 10 C s
43 -6.293553 2 C s 101 -5.794819 4 C s
74 5.619204 3 C py 104 -3.893808 4 C pz
103 3.513162 4 C py 343 -3.367333 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260397D-01
MO Center= 9.5D-03, -1.7D+00, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.033071 3 C s 130 -14.578832 5 C s
43 -14.450570 2 C s 275 -12.355480 10 C s
159 11.935048 6 C s 219 -8.540119 8 C py
101 -7.251325 4 C s 162 5.838386 6 C pz
74 5.594552 3 C py 307 4.957188 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280353D-01
MO Center= -2.9D-01, -8.7D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.004251 2 C s 159 -9.572076 6 C s
72 -6.857092 3 C s 275 -5.416997 10 C s
101 5.255958 4 C s 75 -4.738416 3 C pz
219 4.410093 8 C py 73 4.223240 3 C px
306 -4.196200 11 C py 161 -3.850006 6 C py
Vector 66 Occ=0.000000D+00 E= 1.315012D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.680508 3 C s 130 -6.435614 5 C s
43 4.659008 2 C s 323 -3.960527 12 H s
104 -3.784681 4 C pz 363 3.416545 16 H s
219 3.318564 8 C py 74 3.239650 3 C py
277 2.852718 10 C py 131 2.681282 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395840D-01
MO Center= -5.4D-02, -8.8D-01, 5.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.277725 16 H s 277 3.982437 10 C py
373 -3.449344 17 H s 275 2.923364 10 C s
305 -2.443322 11 C px 43 -2.349110 2 C s
306 2.335752 11 C py 162 2.096008 6 C pz
74 -2.027351 3 C py 383 -1.992555 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405816D-01
MO Center= -5.4D-01, -4.9D-01, 5.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.662521 3 C s 43 -13.195927 2 C s
159 11.764151 6 C s 101 -7.371840 4 C s
74 6.682520 3 C py 130 -6.328573 5 C s
75 5.570570 3 C pz 46 5.283643 2 C pz
161 4.291497 6 C py 220 4.255585 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.455002D-01
MO Center= -5.1D-01, 3.2D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.097916 2 C s 159 -10.483078 6 C s
132 -8.346542 5 C py 73 7.820089 3 C px
104 -7.593723 4 C pz 75 -7.312811 3 C pz
130 -7.218439 5 C s 46 -6.836469 2 C pz
323 6.135455 12 H s 101 6.072843 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492206D-01
MO Center= -2.9D-01, 2.3D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.783359 3 C s 130 -6.699376 5 C s
104 -5.543970 4 C pz 275 -4.982615 10 C s
323 4.940048 12 H s 103 -4.729468 4 C py
101 -4.610429 4 C s 159 4.486007 6 C s
102 4.186598 4 C px 393 -3.844053 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504865D-01
MO Center= 4.9D-01, 1.3D+00, -6.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.328116 2 C s 159 -9.529631 6 C s
103 8.903641 4 C py 333 -8.661885 13 H s
132 -8.594988 5 C py 75 -7.886008 3 C pz
101 7.560785 4 C s 130 -6.635218 5 C s
102 5.890519 4 C px 343 5.691722 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601616D-01
MO Center= 4.3D-02, 5.4D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.386708 14 H s 132 -7.180434 5 C py
72 -6.056804 3 C s 162 -5.814171 6 C pz
133 5.676906 5 C pz 220 4.528549 8 C pz
103 4.444045 4 C py 333 -3.774705 13 H s
43 3.435009 2 C s 353 -3.037297 15 H s
Vector 73 Occ=0.000000D+00 E= 1.639499D-01
MO Center= 5.0D-01, -6.1D-02, 7.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -18.614806 3 C s 43 17.304390 2 C s
159 -14.509734 6 C s 101 11.054567 4 C s
75 -10.257077 3 C pz 130 9.091682 5 C s
74 -5.866947 3 C py 133 -4.675043 5 C pz
219 -4.299976 8 C py 44 3.921599 2 C px
Vector 74 Occ=0.000000D+00 E= 1.642042D-01
MO Center= -4.8D-01, -1.2D+00, 5.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.857675 3 C s 130 -23.611965 5 C s
104 -10.903539 4 C pz 393 -9.512591 19 H s
101 -9.420616 4 C s 74 8.948453 3 C py
102 7.270716 4 C px 43 -7.098961 2 C s
159 6.959918 6 C s 323 5.937820 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708459D-01
MO Center= 3.5D-01, -5.7D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.888627 3 C s 103 5.196592 4 C py
130 -4.956078 5 C s 43 -4.521102 2 C s
333 -4.367401 13 H s 306 3.847799 11 C py
343 3.514810 14 H s 307 3.377238 11 C pz
132 -3.162249 5 C py 45 2.932845 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809675D-01
MO Center= -4.4D-01, 5.4D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.341660 2 C s 130 -9.876116 5 C s
72 7.109482 3 C s 75 -6.864088 3 C pz
133 -6.249195 5 C pz 102 6.119705 4 C px
333 5.713857 13 H s 104 -5.281375 4 C pz
159 -5.258867 6 C s 103 -4.801957 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824459D-01
MO Center= 5.2D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.383887 5 C s 43 -18.118646 2 C s
104 14.782035 4 C pz 72 -13.722203 3 C s
75 11.928919 3 C pz 159 9.745244 6 C s
132 8.402524 5 C py 73 -7.723524 3 C px
102 -7.467238 4 C px 131 -6.434755 5 C px
Vector 78 Occ=0.000000D+00 E= 1.927889D-01
MO Center= 1.7D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.852064 2 C s 72 -17.104156 3 C s
159 -15.140035 6 C s 101 9.047867 4 C s
46 -6.045298 2 C pz 73 5.444602 3 C px
131 5.061689 5 C px 104 -4.593994 4 C pz
74 -4.554853 3 C py 130 4.282627 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977816D-01
MO Center= -8.4D-02, -1.5D-02, 9.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.558463 2 C s 75 -10.609947 3 C pz
159 -10.601338 6 C s 73 10.136570 3 C px
130 -10.065285 5 C s 161 -7.992843 6 C py
131 7.441741 5 C px 306 -6.593926 11 C py
133 -6.434993 5 C pz 104 -5.606684 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024328D-01
MO Center= 2.5D-01, 9.3D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.538185 3 C s 130 -37.636047 5 C s
104 -17.005973 4 C pz 101 -13.935675 4 C s
74 11.137022 3 C py 102 9.904278 4 C px
159 9.804729 6 C s 43 -7.920278 2 C s
161 6.664720 6 C py 75 -5.738634 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072621D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.480751 3 C s 130 -31.552196 5 C s
133 -14.382530 5 C pz 219 13.571444 8 C py
74 12.643008 3 C py 75 -12.670968 3 C pz
162 10.515674 6 C pz 104 -10.375171 4 C pz
101 -9.930247 4 C s 275 9.351214 10 C s
Vector 82 Occ=0.000000D+00 E= 2.240963D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.226932 2 C s 159 -16.341749 6 C s
72 -11.676207 3 C s 132 -10.039830 5 C py
219 -8.617981 8 C py 104 -8.470844 4 C pz
46 -7.580729 2 C pz 162 6.169581 6 C pz
101 6.019220 4 C s 102 5.780106 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350148D-01
MO Center= 4.2D-01, -4.2D-01, 4.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.446897 3 C s 219 -12.540523 8 C py
275 -11.512006 10 C s 130 -9.128579 5 C s
73 6.928140 3 C px 220 -5.759468 8 C pz
104 -5.065863 4 C pz 75 -4.812978 3 C pz
213 4.428597 8 C s 217 4.304834 8 C s
Vector 84 Occ=0.000000D+00 E= 2.410839D-01
MO Center= 3.8D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.098763 5 C s 72 47.505179 3 C s
104 -26.273319 4 C pz 75 -24.072740 3 C pz
43 18.890325 2 C s 102 18.443773 4 C px
133 -15.714281 5 C pz 132 -14.093240 5 C py
73 12.685890 3 C px 103 11.440470 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461149D-01
MO Center= 6.0D-02, -9.2D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.341037 3 C s 130 -14.559638 5 C s
101 -14.414640 4 C s 159 13.225503 6 C s
43 -12.217217 2 C s 275 11.234389 10 C s
74 9.843815 3 C py 219 8.504943 8 C py
75 7.457686 3 C pz 104 -7.336552 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519543D-01
MO Center= 4.7D-01, -6.2D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.242700 5 C s 72 -22.010968 3 C s
104 12.294987 4 C pz 75 11.757791 3 C pz
132 10.943808 5 C py 73 -10.814390 3 C px
219 10.214539 8 C py 43 -9.899973 2 C s
306 -6.936934 11 C py 133 6.867992 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.576677D-01
MO Center= 2.3D-01, 2.5D-01, 6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.784737 3 C s 130 -18.661692 5 C s
104 -11.762475 4 C pz 219 10.696608 8 C py
306 -8.492429 11 C py 101 -7.598893 4 C s
74 7.443839 3 C py 393 -5.875676 19 H s
102 4.809999 4 C px 73 4.691704 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617309D-01
MO Center= 1.6D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.860586 2 C s 72 -44.287812 3 C s
159 -40.824136 6 C s 101 25.750712 4 C s
75 -20.458150 3 C pz 74 -16.243196 3 C py
161 -14.983360 6 C py 73 12.529763 3 C px
130 10.805440 5 C s 162 -10.704128 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670890D-01
MO Center= -3.5D-01, 1.3D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.792212 2 C s 159 -38.788963 6 C s
72 -25.679978 3 C s 75 -25.129951 3 C pz
101 22.290970 4 C s 132 -18.310310 5 C py
73 14.773540 3 C px 275 10.653102 10 C s
104 -9.729988 4 C pz 74 -9.319212 3 C py
Vector 90 Occ=0.000000D+00 E= 2.724289D-01
MO Center= -2.9D-01, 5.5D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.081173 3 C s 130 -15.238438 5 C s
43 -10.195593 2 C s 101 -7.476944 4 C s
275 7.507547 10 C s 133 -7.284833 5 C pz
159 7.233452 6 C s 307 7.138590 11 C pz
162 7.049681 6 C pz 74 5.561391 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771208D-01
MO Center= 7.6D-01, 7.4D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.725852 2 C s 159 -29.691587 6 C s
75 -23.090757 3 C pz 133 -16.386786 5 C pz
73 14.126814 3 C px 101 13.586723 4 C s
130 -13.552441 5 C s 104 -11.767292 4 C pz
131 10.212556 5 C px 161 -8.819986 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872709D-01
MO Center= -2.4D-02, -2.9D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.831420 3 C s 130 -25.038475 5 C s
275 -17.659584 10 C s 104 -14.040616 4 C pz
219 -10.095342 8 C py 102 8.857063 4 C px
132 -8.082796 5 C py 75 -7.196713 3 C pz
133 -6.442288 5 C pz 307 6.261625 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901755D-01
MO Center= -1.7D-01, 3.5D-01, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.924240 2 C s 130 -19.464411 5 C s
75 -15.058064 3 C pz 72 13.755055 3 C s
275 -13.403733 10 C s 132 -12.308282 5 C py
104 -11.935350 4 C pz 159 -10.442504 6 C s
73 9.262345 3 C px 102 7.539703 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935071D-01
MO Center= 1.3D-03, 7.6D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.288493 3 C pz 307 10.301807 11 C pz
219 -10.209767 8 C py 220 -10.186525 8 C pz
72 10.090811 3 C s 130 -8.499798 5 C s
133 -7.518538 5 C pz 73 5.946752 3 C px
162 5.931150 6 C pz 104 -5.579231 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045215D-01
MO Center= -4.1D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.348777 5 C s 43 -28.502594 2 C s
72 -26.556334 3 C s 104 25.669500 4 C pz
75 22.779928 3 C pz 132 21.417278 5 C py
159 16.762389 6 C s 102 -16.354579 4 C px
73 -13.639925 3 C px 46 9.606291 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135688D-01
MO Center= -3.1D-01, -1.3D+00, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.357899 3 C s 130 -12.242600 5 C s
43 -11.791515 2 C s 159 9.959245 6 C s
101 -8.418561 4 C s 74 7.271640 3 C py
275 5.611883 10 C s 161 4.942168 6 C py
160 -3.778183 6 C px 213 -3.682996 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231263D-01
MO Center= -5.3D-02, -4.5D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.848841 3 C s 130 -32.300487 5 C s
43 -21.836166 2 C s 159 20.201120 6 C s
101 -17.492415 4 C s 104 -14.631392 4 C pz
74 13.330095 3 C py 161 9.893956 6 C py
102 9.322598 4 C px 219 -6.573379 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290138D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.791707 3 C s 130 -32.283698 5 C s
43 17.358487 2 C s 104 -15.742829 4 C pz
75 -13.347736 3 C pz 133 -13.410183 5 C pz
74 12.654421 3 C py 102 9.897767 4 C px
73 8.224768 3 C px 188 8.015426 7 O s
Vector 99 Occ=0.000000D+00 E= 3.388923D-01
MO Center= 4.0D-01, -5.6D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.806014 5 C s 72 -7.896572 3 C s
246 -6.015414 9 O s 132 5.725948 5 C py
161 -5.717373 6 C py 104 5.483453 4 C pz
343 -5.368899 14 H s 101 5.234424 4 C s
126 5.096699 5 C s 219 5.121393 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486000D-01
MO Center= 4.4D-01, -3.8D-01, -8.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.295740 2 C s 159 -17.003556 6 C s
72 -16.620166 3 C s 74 -13.538508 3 C py
219 -11.697564 8 C py 132 -10.580514 5 C py
101 10.490637 4 C s 306 9.696404 11 C py
75 -6.285501 3 C pz 103 5.712170 4 C py
Vector 101 Occ=0.000000D+00 E= 3.576096D-01
MO Center= 5.9D-01, -2.2D-01, -2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.578909 2 C s 72 -19.988232 3 C s
159 -17.570186 6 C s 103 -11.693324 4 C py
75 -11.430251 3 C pz 101 10.461520 4 C s
161 -10.109190 6 C py 246 -8.407324 9 O s
130 7.647201 5 C s 393 -7.516524 19 H s
Vector 102 Occ=0.000000D+00 E= 3.596018D-01
MO Center= -4.4D-01, 8.3D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.150070 3 C s 130 -23.022695 5 C s
159 21.828012 6 C s 43 -19.163783 2 C s
74 18.326250 3 C py 101 -16.102137 4 C s
306 -10.262665 11 C py 104 -8.297933 4 C pz
275 7.807458 10 C s 393 -6.381324 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634177D-01
MO Center= 1.2D-01, 1.1D-04, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.153485 2 C s 130 -12.030618 5 C s
104 -9.460978 4 C pz 159 -7.991657 6 C s
132 -7.950620 5 C py 75 -7.607103 3 C pz
102 6.182318 4 C px 72 5.332905 3 C s
103 5.245496 4 C py 188 -4.639433 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662840D-01
MO Center= -4.2D-02, 1.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.853934 2 C s 159 -20.421256 6 C s
75 -12.467307 3 C pz 162 -9.881965 6 C pz
104 -9.547681 4 C pz 72 -9.034948 3 C s
101 8.213637 4 C s 130 -8.191980 5 C s
73 7.825325 3 C px 161 -7.829208 6 C py
Vector 105 Occ=0.000000D+00 E= 3.811301D-01
MO Center= 9.2D-02, 1.1D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.965164 5 C s 72 21.754794 3 C s
43 10.406277 2 C s 104 -8.972805 4 C pz
132 -8.181706 5 C py 74 7.892650 3 C py
75 -7.516125 3 C pz 188 7.197873 7 O s
102 5.992505 4 C px 14 -5.959244 1 O s
Vector 106 Occ=0.000000D+00 E= 3.864336D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.993276 3 C s 130 -10.628429 5 C s
104 -5.676643 4 C pz 68 4.886447 3 C s
103 4.138929 4 C py 75 -3.773379 3 C pz
102 3.579027 4 C px 300 -3.406442 11 C s
275 -3.081703 10 C s 97 2.931631 4 C s
Vector 107 Occ=0.000000D+00 E= 3.927375D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.592356 3 C s 159 23.233627 6 C s
43 -22.953020 2 C s 101 -16.141550 4 C s
130 -14.364293 5 C s 74 13.507359 3 C py
219 9.437985 8 C py 275 9.438593 10 C s
75 8.491299 3 C pz 306 -6.973580 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291286D-01
MO Center= -2.3D-01, -5.5D-01, -6.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.924936 5 C s 72 -12.121751 3 C s
75 11.929841 3 C pz 43 -10.703400 2 C s
104 8.215598 4 C pz 159 8.144164 6 C s
73 -7.293811 3 C px 133 6.634189 5 C pz
300 6.262365 11 C s 102 -5.374585 4 C px
Vector 109 Occ=0.000000D+00 E= 4.384331D-01
MO Center= -2.7D-02, -8.0D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.627765 2 C s 159 -7.682790 6 C s
72 -6.551487 3 C s 306 -4.764433 11 C py
39 -4.605157 2 C s 75 -4.560828 3 C pz
300 4.529375 11 C s 219 3.811665 8 C py
188 3.643687 7 O s 101 3.373734 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479878D-01
MO Center= 3.1D-01, -2.0D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.040893 2 C s 159 -28.146983 6 C s
75 -20.895486 3 C pz 101 15.171756 4 C s
72 -13.573397 3 C s 73 12.374472 3 C px
74 -10.211327 3 C py 188 8.872323 7 O s
132 -8.687899 5 C py 133 -8.337846 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606419D-01
MO Center= 4.3D-02, 1.2D+00, 2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.093388 5 C s 72 -11.936873 3 C s
75 7.591630 3 C pz 104 5.822939 4 C pz
132 4.715167 5 C py 213 4.612544 8 C s
73 -4.564866 3 C px 43 -4.515528 2 C s
14 -4.453993 1 O s 219 -4.262227 8 C py
Vector 112 Occ=0.000000D+00 E= 4.663205D-01
MO Center= 7.7D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.316299 2 C s 300 6.838613 11 C s
159 -6.005511 6 C s 188 5.367703 7 O s
155 -5.331087 6 C s 97 -4.532754 4 C s
162 4.528020 6 C pz 213 -4.077776 8 C s
130 -3.401638 5 C s 75 -3.189130 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802836D-01
MO Center= -5.0D-01, 9.6D-01, 7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.746469 3 C s 43 -15.854562 2 C s
159 13.092909 6 C s 130 -10.462530 5 C s
39 -7.460759 2 C s 101 -7.183927 4 C s
14 5.398015 1 O s 126 5.256278 5 C s
74 4.990637 3 C py 188 -4.972173 7 O s
Vector 114 Occ=0.000000D+00 E= 4.842705D-01
MO Center= 1.3D-01, 6.2D-01, -2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.300873 2 C s 219 -4.372890 8 C py
300 4.237678 11 C s 126 4.129211 5 C s
97 -3.981370 4 C s 75 -3.898613 3 C pz
159 -3.415689 6 C s 271 -3.330913 10 C s
275 -3.113482 10 C s 101 3.000178 4 C s
Vector 115 Occ=0.000000D+00 E= 5.044619D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.614801 4 C s 75 12.452384 3 C pz
130 12.042931 5 C s 43 -9.751636 2 C s
126 -8.257379 5 C s 159 8.184186 6 C s
73 -7.884236 3 C px 132 7.306269 5 C py
300 6.962140 11 C s 72 -6.003722 3 C s
center of mass
--------------
x = 0.06271182 y = 0.06902479 z = 0.08829999
moments of inertia (a.u.)
------------------
2950.125183043211 383.158803572811 677.254055219023
383.158803572811 1630.472360819318 -892.802210980224
677.254055219023 -892.802210980224 2143.279617756876
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.630435 -2.687534 -2.687534 6.005503
1 0 1 0 -0.867443 -0.671673 -0.671673 0.475904
1 0 0 1 -1.522188 -1.913282 -1.913282 2.304376
2 2 0 0 -47.734304 -136.247973 -136.247973 224.761641
2 1 1 0 5.487749 98.638671 98.638671 -191.789592
2 1 0 1 -1.859914 181.295958 181.295958 -364.451830
2 0 2 0 -51.893882 -500.237893 -500.237893 948.581905
2 0 1 1 -6.294264 -239.278817 -239.278817 472.263371
2 0 0 2 -46.132397 -355.380162 -355.380162 664.627927
Line search:
step= 1.00 grad=-2.0D-06 hess= 2.5D-07 energy= -535.491396 mode=accept
new step= 1.00 predicted energy= -535.491396
--------
Step 38
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -1.33802505 2.73731537 2.50898170
2 C 6.0000 -1.22355778 1.55700536 2.26035993
3 C 6.0000 -0.52190462 1.00461176 1.08890349
4 C 6.0000 0.08590014 1.84152722 0.14918737
5 C 6.0000 0.74081520 1.28050577 -0.92802916
6 C 6.0000 0.80949195 -0.10592134 -1.09895669
7 O 8.0000 1.50561586 -0.65084970 -2.14257275
8 C 6.0000 0.17858443 -0.95758103 -0.17516316
9 O 8.0000 0.17472541 -2.32058044 -0.20293354
10 C 6.0000 0.25350810 -3.04193406 -1.43766324
11 C 6.0000 -0.46938574 -0.37597340 0.91053237
12 H 1.0000 -1.66285498 0.79671182 2.93633805
13 H 1.0000 0.03963960 2.91230927 0.28256704
14 H 1.0000 1.23078925 1.91434407 -1.65848515
15 H 1.0000 1.87077252 0.05628029 -2.68331251
16 H 1.0000 0.01717462 -4.06994130 -1.17725698
17 H 1.0000 1.24633765 -2.98875006 -1.87426759
18 H 1.0000 -0.48155504 -2.67071390 -2.15294634
19 H 1.0000 -0.94156802 -1.03892605 1.62395802
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3793447877
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0055028510 0.4759040160 2.3043759589
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29118E-07
Largest S eigenvalue : 8.44185E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.55D-06 6.03D-06 8.44D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2026.3
Time prior to 1st pass: 2026.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913959721 -1.12D+03 1.22D-06 7.32D-08 2031.3
d= 0,ls=0.0,diis 2 -535.4913959478 2.44D-08 8.19D-07 2.85D-07 2036.3
Total DFT energy = -535.491395947755
One electron energy = -1881.092844241492
Coulomb energy = 836.460262741386
Exchange-Corr. energy = -72.238159235334
Nuclear repulsion energy = 581.379344787686
Numeric. integr. density = 79.999990497659
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019335D+01
MO Center= -2.8D-01, 1.3D+00, 7.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.439626 3 C s 60 0.352060 3 C s
88 -0.352952 4 C s 89 -0.282700 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097670D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467161 7 O s 184 0.320026 7 O s
238 0.182186 9 O s 176 -0.158533 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070956D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469888 9 O s 242 0.325553 9 O s
180 -0.200510 7 O s 184 -0.163019 7 O s
213 0.158539 8 C s 234 -0.158674 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046821D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483220 1 O s 10 0.315302 1 O s
35 0.215131 2 C s 2 -0.164865 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780826D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221773 3 C s 296 0.216785 11 C s
93 0.209629 4 C s 122 0.198416 5 C s
151 0.173782 6 C s 209 0.172668 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804489D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260125 8 C s 93 0.236894 4 C s
122 0.202683 5 C s 267 0.192528 10 C s
296 -0.177635 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784013D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270827 3 C s 151 -0.249855 6 C s
122 -0.210294 5 C s 296 0.175715 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111466D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332522 10 C s 93 -0.170188 4 C s
151 0.156782 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672195D-01
MO Center= 6.9D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218283 11 C s 35 0.201489 2 C s
151 0.174383 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445834D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229581 4 C s 35 -0.188946 2 C s
122 -0.188122 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805167D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223954 2 C s 209 0.171769 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745944D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194239 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343034D-01
MO Center= -9.2D-02, 8.5D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121615 9 O py 38 0.120291 2 C pz
321 0.111021 12 H s 96 -0.109514 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088057D-01
MO Center= -1.4D-02, -5.1D-01, 6.2D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163242 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911741D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192235 3 C s 130 -0.154841 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815187D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181236 9 O px 268 0.180368 10 C px
243 0.156705 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594759D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139200 6 C s 299 0.137855 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.502021D-01
MO Center= -1.1D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127227 7 O py 298 0.119706 11 C py
8 0.118720 1 O py 10 0.115121 1 O s
391 -0.115659 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449457D-01
MO Center= 4.6D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140524 10 C py 268 0.127069 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342982D-01
MO Center= 4.7D-01, -3.6D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192523 7 O px 185 0.168339 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216376D-01
MO Center= -7.9D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190901 1 O py 72 -0.179057 3 C s
182 -0.164096 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065947D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219162 1 O px 36 0.188316 2 C px
11 0.182012 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957927D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194240 7 O py 186 0.160026 7 O py
96 -0.150941 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857606D-01
MO Center= 6.4D-03, 2.2D-01, 1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183348 4 C py 66 -0.154361 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702881D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146531 7 O px 185 0.136131 7 O px
239 -0.132139 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437674D-01
MO Center= 1.2D-01, -6.2D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188602 9 O pz 245 0.174841 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.264762D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252821 9 O px 243 0.238943 9 O px
235 0.174130 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661301D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188951 5 C px 297 -0.178731 11 C px
127 0.167378 5 C px 301 -0.156350 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620244D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325175 1 O pz 13 0.302892 1 O pz
5 0.225152 1 O pz 43 0.204710 2 C s
7 -0.179851 1 O px 11 -0.167643 1 O px
322 -0.164611 12 H s
Vector 40 Occ=2.000000D+00 E=-2.359119D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207380 9 O px 243 0.203636 9 O px
210 -0.162129 8 C px 214 -0.157466 8 C px
Vector 41 Occ=0.000000D+00 E=-6.740546D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274305 2 C px 156 0.208537 6 C px
11 -0.201584 1 O px 36 0.202363 2 C px
102 -0.188278 4 C px 7 -0.186186 1 O px
73 0.185054 3 C px 42 0.167062 2 C pz
152 0.156439 6 C px 158 0.153446 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.008023D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.530730 8 C py 305 -0.477154 11 C px
275 0.468894 10 C s 131 -0.428041 5 C px
220 0.426783 8 C pz 102 0.340571 4 C px
218 0.341879 8 C px 307 -0.315308 11 C pz
133 -0.303819 5 C pz 127 -0.280338 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471910D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718548 14 H s 275 -1.549771 10 C s
43 -1.094472 2 C s 353 1.088871 15 H s
133 1.073432 5 C pz 75 0.909862 3 C pz
131 -0.780294 5 C px 219 -0.694377 8 C py
383 0.572937 18 H s 132 -0.567152 5 C py
Vector 44 Occ=0.000000D+00 E=-3.145728D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.217510 10 C s 43 1.843393 2 C s
393 -1.614482 19 H s 383 -1.487609 18 H s
130 -1.380654 5 C s 363 -1.387035 16 H s
343 1.124377 14 H s 75 -1.075818 3 C pz
306 -1.052132 11 C py 307 1.047783 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.505451D-03
MO Center= -3.4D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.508458 3 C s 343 -2.392079 14 H s
43 2.347686 2 C s 133 -2.061048 5 C pz
393 -1.997969 19 H s 323 -1.956768 12 H s
75 -1.690985 3 C pz 130 -1.417815 5 C s
306 -1.377244 11 C py 131 1.354328 5 C px
Vector 46 Occ=0.000000D+00 E= 1.492528D-02
MO Center= -5.1D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.258299 5 C s 275 2.231518 10 C s
333 -2.210175 13 H s 393 2.088267 19 H s
43 -1.898038 2 C s 343 -1.676907 14 H s
72 -1.627871 3 C s 306 1.560416 11 C py
103 1.476200 4 C py 383 -1.242250 18 H s
Vector 47 Occ=0.000000D+00 E= 2.314055D-02
MO Center= -1.4D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.498835 3 C s 130 -2.408390 5 C s
383 -2.383667 18 H s 363 2.172143 16 H s
275 -1.726095 10 C s 373 1.544766 17 H s
219 -1.222627 8 C py 75 -1.155049 3 C pz
102 0.955076 4 C px 104 -0.900266 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.731027D-02
MO Center= -3.0D-01, -1.5D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.526257 3 C s 130 -5.305059 5 C s
323 2.875790 12 H s 43 -2.452431 2 C s
104 -2.460997 4 C pz 101 -2.186907 4 C s
162 1.824689 6 C pz 393 -1.798012 19 H s
74 1.420501 3 C py 159 1.404496 6 C s
Vector 49 Occ=0.000000D+00 E= 2.924353D-02
MO Center= 1.7D-01, -9.0D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.098095 5 C s 43 2.984243 2 C s
363 2.966926 16 H s 333 -2.718785 13 H s
103 2.697024 4 C py 275 2.607538 10 C s
159 -2.328860 6 C s 277 1.918395 10 C py
393 1.826661 19 H s 373 -1.784148 17 H s
Vector 50 Occ=0.000000D+00 E= 3.753571D-02
MO Center= -5.8D-02, -6.6D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.201833 2 C s 159 -2.388766 6 C s
383 2.364307 18 H s 75 -2.028192 3 C pz
373 -1.986400 17 H s 333 -1.759367 13 H s
72 -1.545874 3 C s 101 1.475394 4 C s
132 -1.247508 5 C py 103 1.230489 4 C py
Vector 51 Occ=0.000000D+00 E= 4.842800D-02
MO Center= -8.2D-02, -2.2D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.092651 3 C s 343 -3.593356 14 H s
393 -3.442240 19 H s 130 -3.270933 5 C s
363 3.183894 16 H s 373 -2.770150 17 H s
333 2.717544 13 H s 133 -2.453548 5 C pz
307 2.105851 11 C pz 103 -2.026320 4 C py
Vector 52 Occ=0.000000D+00 E= 5.666135D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.092746 14 H s 333 -4.238170 13 H s
132 -3.709398 5 C py 219 -3.012357 8 C py
101 2.733506 4 C s 103 2.721692 4 C py
393 -2.715817 19 H s 323 2.657614 12 H s
74 -2.213083 3 C py 353 -2.166818 15 H s
Vector 53 Occ=0.000000D+00 E= 6.017702D-02
MO Center= -7.6D-03, 3.6D-01, 9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.865789 3 C s 130 -4.550065 5 C s
343 3.198306 14 H s 393 -2.968047 19 H s
333 -2.397992 13 H s 104 -2.374499 4 C pz
323 2.229061 12 H s 73 2.159229 3 C px
103 2.016110 4 C py 373 2.025379 17 H s
Vector 54 Occ=0.000000D+00 E= 6.681249D-02
MO Center= 5.3D-01, -6.7D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.252623 3 C s 43 -8.116109 2 C s
130 -6.164421 5 C s 101 -5.795295 4 C s
159 5.716799 6 C s 74 3.614346 3 C py
161 2.411529 6 C py 275 2.236131 10 C s
73 -1.970699 3 C px 46 1.838153 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.112363D-02
MO Center= -8.2D-01, 4.7D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.623440 3 C s 130 -8.506335 5 C s
101 -3.539168 4 C s 43 -3.276382 2 C s
104 -2.859134 4 C pz 75 -2.741763 3 C pz
159 2.434912 6 C s 307 2.377558 11 C pz
393 -2.333043 19 H s 102 2.236485 4 C px
Vector 56 Occ=0.000000D+00 E= 8.434841D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.029056 2 C s 75 -10.928019 3 C pz
159 -9.409783 6 C s 133 -8.515675 5 C pz
73 6.922199 3 C px 101 6.108778 4 C s
343 -5.641277 14 H s 131 5.506290 5 C px
130 -4.976379 5 C s 161 -4.400398 6 C py
Vector 57 Occ=0.000000D+00 E= 8.664097D-02
MO Center= -5.6D-02, 9.9D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.948745 2 C s 159 -8.983459 6 C s
101 6.548615 4 C s 75 -5.618148 3 C pz
72 -4.747497 3 C s 74 -3.993368 3 C py
333 -3.933888 13 H s 132 -3.904649 5 C py
133 -3.529997 5 C pz 73 3.014899 3 C px
Vector 58 Occ=0.000000D+00 E= 9.591169D-02
MO Center= -2.7D-01, -8.9D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.857366 2 C s 219 6.614036 8 C py
306 -4.283166 11 C py 275 3.982701 10 C s
75 -3.748751 3 C pz 373 3.577058 17 H s
133 -3.445669 5 C pz 383 -3.234125 18 H s
393 -3.207997 19 H s 130 -2.967311 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010640D-01
MO Center= 3.7D-01, -4.0D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.543852 2 C s 219 5.188204 8 C py
159 -3.291960 6 C s 306 -3.018792 11 C py
275 2.995594 10 C s 131 2.897587 5 C px
160 -2.829588 6 C px 343 -2.836207 14 H s
133 -2.541808 5 C pz 75 -2.302113 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054599D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.115710 2 C s 75 -9.491949 3 C pz
159 -9.157763 6 C s 133 -7.440846 5 C pz
275 -7.420490 10 C s 393 -6.521821 19 H s
130 -6.184077 5 C s 73 5.730582 3 C px
162 5.170546 6 C pz 101 5.092501 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122892D-01
MO Center= 5.8D-01, 1.1D+00, -7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.983546 2 C s 72 -13.649324 3 C s
159 -12.565700 6 C s 132 -6.247639 5 C py
343 5.796890 14 H s 101 5.486278 4 C s
46 -4.680595 2 C pz 75 -4.569265 3 C pz
74 -4.292868 3 C py 161 -4.038196 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142570D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.820550 3 C s 275 8.839021 10 C s
307 6.269601 11 C pz 393 -6.229150 19 H s
130 -5.403278 5 C s 306 -4.789573 11 C py
305 -4.406110 11 C px 323 -3.770227 12 H s
75 -3.411782 3 C pz 74 2.991408 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188638D-01
MO Center= 4.0D-01, 5.9D-01, -7.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.208075 3 C s 130 -10.423913 5 C s
159 7.523222 6 C s 275 6.736885 10 C s
43 -6.291412 2 C s 101 -5.793803 4 C s
74 5.618200 3 C py 104 -3.893824 4 C pz
103 3.513009 4 C py 343 -3.366514 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260404D-01
MO Center= 9.5D-03, -1.7D+00, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.035810 3 C s 130 -14.579503 5 C s
43 -14.453485 2 C s 275 -12.354902 10 C s
159 11.937199 6 C s 219 -8.540435 8 C py
101 -7.252563 4 C s 162 5.838973 6 C pz
74 5.595303 3 C py 307 4.957221 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280355D-01
MO Center= -2.9D-01, -8.7D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.001352 2 C s 159 -9.570164 6 C s
72 -6.854296 3 C s 275 -5.417579 10 C s
101 5.254844 4 C s 75 -4.738020 3 C pz
219 4.409260 8 C py 73 4.223226 3 C px
306 -4.196107 11 C py 161 -3.849397 6 C py
Vector 66 Occ=0.000000D+00 E= 1.315012D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.682586 3 C s 130 -6.437190 5 C s
43 4.659719 2 C s 323 -3.961140 12 H s
104 -3.785220 4 C pz 363 3.416993 16 H s
219 3.318601 8 C py 74 3.240218 3 C py
277 2.852750 10 C py 131 2.681550 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395840D-01
MO Center= -5.4D-02, -8.8D-01, 5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.277244 16 H s 277 3.981858 10 C py
373 -3.449367 17 H s 275 2.922915 10 C s
305 -2.444115 11 C px 43 -2.347832 2 C s
306 2.335014 11 C py 162 2.096223 6 C pz
74 -2.027175 3 C py 383 -1.992469 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405812D-01
MO Center= -5.4D-01, -4.9D-01, 5.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.662688 3 C s 43 -13.193444 2 C s
159 11.762564 6 C s 101 -7.370709 4 C s
74 6.682261 3 C py 130 -6.330222 5 C s
75 5.569159 3 C pz 46 5.282347 2 C pz
161 4.291679 6 C py 220 4.255138 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.455005D-01
MO Center= -5.1D-01, 3.2D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.104036 2 C s 159 -10.488066 6 C s
132 -8.348214 5 C py 73 7.820954 3 C px
104 -7.592377 4 C pz 75 -7.315231 3 C pz
130 -7.215415 5 C s 46 -6.837329 2 C pz
323 6.134594 12 H s 101 6.076791 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492208D-01
MO Center= -2.9D-01, 2.3D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.781313 3 C s 130 -6.702909 5 C s
104 -5.547173 4 C pz 275 -4.985338 10 C s
323 4.940406 12 H s 103 -4.724968 4 C py
101 -4.605317 4 C s 159 4.479295 6 C s
102 4.189491 4 C px 393 -3.843992 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504847D-01
MO Center= 4.9D-01, 1.3D+00, -6.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.329647 2 C s 159 -9.531703 6 C s
103 8.905807 4 C py 333 -8.663533 13 H s
132 -8.595872 5 C py 75 -7.886204 3 C pz
101 7.562875 4 C s 130 -6.632309 5 C s
102 5.888808 4 C px 343 5.691889 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601607D-01
MO Center= 4.3D-02, 5.4D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.387136 14 H s 132 -7.178652 5 C py
72 -6.056559 3 C s 162 -5.815876 6 C pz
133 5.679190 5 C pz 220 4.529528 8 C pz
103 4.443603 4 C py 333 -3.774253 13 H s
43 3.430090 2 C s 353 -3.037673 15 H s
Vector 73 Occ=0.000000D+00 E= 1.639498D-01
MO Center= 5.0D-01, -6.0D-02, 7.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -18.639871 3 C s 43 17.312396 2 C s
159 -14.517073 6 C s 101 11.063208 4 C s
75 -10.254806 3 C pz 130 9.109959 5 C s
74 -5.874593 3 C py 133 -4.672237 5 C pz
219 -4.301007 8 C py 44 3.921664 2 C px
Vector 74 Occ=0.000000D+00 E= 1.642050D-01
MO Center= -4.8D-01, -1.2D+00, 5.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.842793 3 C s 130 -23.604640 5 C s
104 -10.901116 4 C pz 393 -9.515323 19 H s
101 -9.412337 4 C s 74 8.943407 3 C py
102 7.271551 4 C px 43 -7.087197 2 C s
159 6.949451 6 C s 323 5.940129 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708460D-01
MO Center= 3.5D-01, -5.7D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.888203 3 C s 103 5.196505 4 C py
130 -4.955776 5 C s 43 -4.521580 2 C s
333 -4.367305 13 H s 306 3.847985 11 C py
343 3.515092 14 H s 307 3.377303 11 C pz
132 -3.162312 5 C py 45 2.933026 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809675D-01
MO Center= -4.4D-01, 5.4D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.329587 2 C s 130 -9.869228 5 C s
72 7.108077 3 C s 75 -6.857907 3 C pz
133 -6.246417 5 C pz 102 6.116967 4 C px
333 5.714401 13 H s 104 -5.275142 4 C pz
159 -5.251494 6 C s 103 -4.803036 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824455D-01
MO Center= 5.2D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.388109 5 C s 43 -18.127438 2 C s
104 14.784792 4 C pz 72 -13.723355 3 C s
75 11.932865 3 C pz 159 9.749691 6 C s
132 8.403631 5 C py 73 -7.725026 3 C px
102 -7.470003 4 C px 131 -6.435770 5 C px
Vector 78 Occ=0.000000D+00 E= 1.927876D-01
MO Center= 1.7D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.847722 2 C s 72 -17.099344 3 C s
159 -15.136938 6 C s 101 9.045480 4 C s
46 -6.044217 2 C pz 73 5.443408 3 C px
131 5.061072 5 C px 104 -4.593652 4 C pz
74 -4.553401 3 C py 130 4.280516 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977817D-01
MO Center= -8.4D-02, -1.5D-02, 9.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.560283 2 C s 75 -10.609630 3 C pz
159 -10.602407 6 C s 73 10.136780 3 C px
130 -10.063335 5 C s 161 -7.993308 6 C py
131 7.441668 5 C px 306 -6.594340 11 C py
133 -6.434744 5 C pz 104 -5.606246 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024329D-01
MO Center= 2.5D-01, 9.3D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.538852 3 C s 130 -37.637781 5 C s
104 -17.007220 4 C pz 101 -13.935292 4 C s
74 11.137191 3 C py 102 9.905133 4 C px
159 9.803337 6 C s 43 -7.917877 2 C s
161 6.664163 6 C py 75 -5.739999 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072600D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.481261 3 C s 130 -31.550870 5 C s
133 -14.381258 5 C pz 219 13.570951 8 C py
74 12.643329 3 C py 75 -12.669269 3 C pz
162 10.515442 6 C pz 104 -10.373469 4 C pz
101 -9.931453 4 C s 275 9.351296 10 C s
Vector 82 Occ=0.000000D+00 E= 2.240965D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.228251 2 C s 159 -16.342775 6 C s
72 -11.680761 3 C s 132 -10.039272 5 C py
219 -8.616323 8 C py 104 -8.469573 4 C pz
46 -7.581049 2 C pz 162 6.169117 6 C pz
101 6.020012 4 C s 102 5.779358 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350150D-01
MO Center= 4.2D-01, -4.2D-01, 4.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.441209 3 C s 219 -12.541586 8 C py
275 -11.512541 10 C s 130 -9.124155 5 C s
73 6.928155 3 C px 220 -5.759366 8 C pz
104 -5.063975 4 C pz 75 -4.812285 3 C pz
213 4.428366 8 C s 217 4.305121 8 C s
Vector 84 Occ=0.000000D+00 E= 2.410820D-01
MO Center= 3.8D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.093729 5 C s 72 47.498641 3 C s
104 -26.270790 4 C pz 75 -24.074527 3 C pz
43 18.893773 2 C s 102 18.441812 4 C px
133 -15.715477 5 C pz 132 -14.093079 5 C py
73 12.687526 3 C px 103 11.440822 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461149D-01
MO Center= 6.0D-02, -9.2D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.352319 3 C s 130 -14.570272 5 C s
101 -14.416037 4 C s 159 13.225448 6 C s
43 -12.214844 2 C s 275 11.234236 10 C s
74 9.845991 3 C py 219 8.505300 8 C py
75 7.453058 3 C pz 104 -7.342076 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519518D-01
MO Center= 4.7D-01, -6.2D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.239785 5 C s 72 -22.012124 3 C s
104 12.292096 4 C pz 75 11.752841 3 C pz
132 10.943468 5 C py 73 -10.809912 3 C px
219 10.217511 8 C py 43 -9.890566 2 C s
306 -6.939296 11 C py 133 6.864621 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.576651D-01
MO Center= 2.3D-01, 2.5D-01, 6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.786541 3 C s 130 -18.669884 5 C s
104 -11.767387 4 C pz 219 10.694111 8 C py
306 -8.490501 11 C py 101 -7.594620 4 C s
74 7.441563 3 C py 393 -5.874966 19 H s
102 4.812398 4 C px 73 4.698501 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617305D-01
MO Center= 1.6D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.866398 2 C s 72 -44.292303 3 C s
159 -40.828720 6 C s 101 25.753495 4 C s
75 -20.460708 3 C pz 74 -16.244932 3 C py
161 -14.984271 6 C py 73 12.531046 3 C px
130 10.806356 5 C s 162 -10.704136 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670900D-01
MO Center= -3.5D-01, 1.3D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.789499 2 C s 159 -38.786917 6 C s
72 -25.675131 3 C s 75 -25.130350 3 C pz
101 22.289754 4 C s 132 -18.310181 5 C py
73 14.773614 3 C px 275 10.653523 10 C s
104 -9.730229 4 C pz 74 -9.318178 3 C py
Vector 90 Occ=0.000000D+00 E= 2.724297D-01
MO Center= -2.9D-01, 5.5D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.081688 3 C s 130 -15.239090 5 C s
43 -10.193317 2 C s 101 -7.475998 4 C s
275 7.504604 10 C s 133 -7.288178 5 C pz
159 7.231194 6 C s 307 7.137332 11 C pz
162 7.049874 6 C pz 74 5.560217 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771183D-01
MO Center= 7.6D-01, 7.4D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.724601 2 C s 159 -29.689805 6 C s
75 -23.090752 3 C pz 133 -16.387219 5 C pz
73 14.126851 3 C px 101 13.585517 4 C s
130 -13.556156 5 C s 104 -11.769053 4 C pz
131 10.212714 5 C px 161 -8.819074 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872705D-01
MO Center= -2.3D-02, -2.9D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.835033 3 C s 130 -25.043222 5 C s
275 -17.662631 10 C s 104 -14.043833 4 C pz
219 -10.098212 8 C py 102 8.859112 4 C px
132 -8.085812 5 C py 75 -7.200805 3 C pz
133 -6.443676 5 C pz 307 6.264228 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901762D-01
MO Center= -1.7D-01, 3.5D-01, 7.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.920236 2 C s 130 -19.462035 5 C s
75 -15.056622 3 C pz 72 13.754539 3 C s
275 -13.401215 10 C s 132 -12.306133 5 C py
104 -11.933750 4 C pz 159 -10.440641 6 C s
73 9.261647 3 C px 102 7.538591 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935058D-01
MO Center= 1.0D-03, 7.6D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.282263 3 C pz 307 10.299185 11 C pz
219 -10.207092 8 C py 220 -10.184147 8 C pz
72 10.082829 3 C s 130 -8.490383 5 C s
133 -7.514938 5 C pz 73 5.943232 3 C px
162 5.929783 6 C pz 104 -5.573474 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045213D-01
MO Center= -4.1D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.352192 5 C s 43 -28.503051 2 C s
72 -26.560176 3 C s 104 25.671497 4 C pz
75 22.781106 3 C pz 132 21.417802 5 C py
159 16.762505 6 C s 102 -16.355908 4 C px
73 -13.640550 3 C px 46 9.606588 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135703D-01
MO Center= -3.1D-01, -1.3D+00, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.357631 3 C s 130 -12.240252 5 C s
43 -11.795269 2 C s 159 9.961969 6 C s
101 -8.419186 4 C s 74 7.271792 3 C py
275 5.612258 10 C s 161 4.942309 6 C py
160 -3.777791 6 C px 213 -3.682815 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231275D-01
MO Center= -5.3D-02, -4.5D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.843642 3 C s 130 -32.294323 5 C s
43 -21.839909 2 C s 159 20.203310 6 C s
101 -17.492201 4 C s 104 -14.627898 4 C pz
74 13.328878 3 C py 161 9.893760 6 C py
102 9.320402 4 C px 219 -6.572019 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290135D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.793163 3 C s 130 -32.284080 5 C s
43 17.356825 2 C s 104 -15.743014 4 C pz
75 -13.347215 3 C pz 133 -13.410052 5 C pz
74 12.654265 3 C py 102 9.897834 4 C px
73 8.224527 3 C px 188 8.015949 7 O s
Vector 99 Occ=0.000000D+00 E= 3.388925D-01
MO Center= 4.0D-01, -5.5D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.810788 5 C s 72 -7.904569 3 C s
246 -6.015066 9 O s 132 5.726058 5 C py
161 -5.718611 6 C py 104 5.485418 4 C pz
343 -5.368562 14 H s 101 5.236912 4 C s
126 5.097353 5 C s 219 5.121921 8 C py
Vector 100 Occ=0.000000D+00 E= 3.485993D-01
MO Center= 4.4D-01, -3.8D-01, -8.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.293350 2 C s 159 -17.002977 6 C s
72 -16.625623 3 C s 74 -13.540437 3 C py
219 -11.697574 8 C py 132 -10.579422 5 C py
101 10.491508 4 C s 306 9.698024 11 C py
75 -6.283334 3 C pz 103 5.713140 4 C py
Vector 101 Occ=0.000000D+00 E= 3.576082D-01
MO Center= 5.9D-01, -2.2D-01, -2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.576115 2 C s 72 -19.984005 3 C s
159 -17.567716 6 C s 103 -11.691873 4 C py
75 -11.429854 3 C pz 101 10.460425 4 C s
161 -10.108337 6 C py 246 -8.406734 9 O s
130 7.645156 5 C s 393 -7.516289 19 H s
Vector 102 Occ=0.000000D+00 E= 3.596018D-01
MO Center= -4.4D-01, 8.2D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.150733 3 C s 130 -23.020435 5 C s
159 21.831431 6 C s 43 -19.169123 2 C s
74 18.326588 3 C py 101 -16.103622 4 C s
306 -10.261794 11 C py 104 -8.295884 4 C pz
275 7.808924 10 C s 393 -6.380715 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634164D-01
MO Center= 1.2D-01, 3.7D-04, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.164642 2 C s 130 -12.037199 5 C s
104 -9.466331 4 C pz 159 -7.996939 6 C s
132 -7.952426 5 C py 75 -7.610648 3 C pz
102 6.185482 4 C px 72 5.334750 3 C s
103 5.241933 4 C py 188 -4.643816 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662817D-01
MO Center= -4.2D-02, 1.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.847231 2 C s 159 -20.418885 6 C s
75 -12.463493 3 C pz 162 -9.880196 6 C pz
104 -9.541748 4 C pz 72 -9.042781 3 C s
101 8.212870 4 C s 130 -8.182099 5 C s
73 7.823204 3 C px 161 -7.829468 6 C py
Vector 105 Occ=0.000000D+00 E= 3.811299D-01
MO Center= 9.2D-02, 1.1D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.967828 5 C s 72 21.755299 3 C s
43 10.411068 2 C s 104 -8.974965 4 C pz
132 -8.183084 5 C py 74 7.892851 3 C py
75 -7.518650 3 C pz 188 7.196961 7 O s
102 5.993792 4 C px 14 -5.959033 1 O s
Vector 106 Occ=0.000000D+00 E= 3.864337D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.995524 3 C s 130 -10.630159 5 C s
104 -5.677998 4 C pz 68 4.886551 3 C s
103 4.137982 4 C py 75 -3.773309 3 C pz
102 3.579795 4 C px 300 -3.406861 11 C s
275 -3.080706 10 C s 97 2.931932 4 C s
Vector 107 Occ=0.000000D+00 E= 3.927370D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.589062 3 C s 159 23.230667 6 C s
43 -22.949328 2 C s 101 -16.139884 4 C s
130 -14.363373 5 C s 74 13.506517 3 C py
219 9.437891 8 C py 275 9.438361 10 C s
75 8.490097 3 C pz 306 -6.973557 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291297D-01
MO Center= -2.3D-01, -5.5D-01, -6.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.925316 5 C s 72 -12.119836 3 C s
75 11.931999 3 C pz 43 -10.707669 2 C s
104 8.216453 4 C pz 159 8.147365 6 C s
73 -7.295122 3 C px 133 6.635039 5 C pz
300 6.261718 11 C s 102 -5.375114 4 C px
Vector 109 Occ=0.000000D+00 E= 4.384345D-01
MO Center= -2.7D-02, -8.0D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.631555 2 C s 159 -7.686015 6 C s
72 -6.555790 3 C s 306 -4.764257 11 C py
39 -4.604898 2 C s 75 -4.562245 3 C pz
300 4.530046 11 C s 219 3.811351 8 C py
188 3.644744 7 O s 101 3.375800 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479853D-01
MO Center= 3.1D-01, -2.0D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.040063 2 C s 159 -28.146675 6 C s
75 -20.893866 3 C pz 101 15.172253 4 C s
72 -13.576625 3 C s 73 12.373442 3 C px
74 -10.212066 3 C py 188 8.871643 7 O s
132 -8.687503 5 C py 133 -8.337000 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606409D-01
MO Center= 4.3D-02, 1.2D+00, 2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.094536 5 C s 72 -11.935940 3 C s
75 7.593477 3 C pz 104 5.823797 4 C pz
132 4.715878 5 C py 213 4.613560 8 C s
73 -4.566006 3 C px 43 -4.519065 2 C s
14 -4.453835 1 O s 219 -4.262067 8 C py
Vector 112 Occ=0.000000D+00 E= 4.663191D-01
MO Center= 7.7D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.316749 2 C s 300 6.838387 11 C s
159 -6.005721 6 C s 188 5.367022 7 O s
155 -5.330659 6 C s 97 -4.532863 4 C s
162 4.527318 6 C pz 213 -4.076362 8 C s
130 -3.400627 5 C s 75 -3.189036 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802842D-01
MO Center= -5.0D-01, 9.6D-01, 7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.745248 3 C s 43 -15.853057 2 C s
159 13.091684 6 C s 130 -10.462966 5 C s
39 -7.460725 2 C s 101 -7.183592 4 C s
14 5.398194 1 O s 126 5.256344 5 C s
74 4.990051 3 C py 188 -4.972003 7 O s
Vector 114 Occ=0.000000D+00 E= 4.842668D-01
MO Center= 1.3D-01, 6.2D-01, -2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.301461 2 C s 219 -4.373639 8 C py
300 4.237289 11 C s 126 4.130820 5 C s
97 -3.983486 4 C s 75 -3.900571 3 C pz
159 -3.415896 6 C s 271 -3.330267 10 C s
275 -3.113557 10 C s 101 3.000147 4 C s
Vector 115 Occ=0.000000D+00 E= 5.044600D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.614199 4 C s 75 12.452232 3 C pz
130 12.041027 5 C s 43 -9.752574 2 C s
126 -8.256142 5 C s 159 8.185201 6 C s
73 -7.884074 3 C px 132 7.306035 5 C py
300 6.963113 11 C s 72 -6.000535 3 C s
center of mass
--------------
x = 0.06271182 y = 0.06902479 z = 0.08829999
moments of inertia (a.u.)
------------------
2950.125183043211 383.158803572811 677.254055219023
383.158803572811 1630.472360819318 -892.802210980224
677.254055219023 -892.802210980224 2143.279617756876
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.630144 -2.687680 -2.687680 6.005503
1 0 1 0 -0.867512 -0.671708 -0.671708 0.475904
1 0 0 1 -1.521805 -1.913091 -1.913091 2.304376
2 2 0 0 -47.734354 -136.247998 -136.247998 224.761641
2 1 1 0 5.487382 98.638487 98.638487 -191.789592
2 1 0 1 -1.860020 181.295905 181.295905 -364.451830
2 0 2 0 -51.892968 -500.237437 -500.237437 948.581905
2 0 1 1 -6.293811 -239.278591 -239.278591 472.263371
2 0 0 2 -46.132190 -355.380058 -355.380058 664.627927
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.528501 5.172776 4.741288 0.000011 0.000004 0.000006
2 C -2.312189 2.942313 4.271461 0.000017 -0.000018 0.000007
3 C -0.986257 1.898441 2.057729 -0.000147 0.000006 -0.000097
4 C 0.162328 3.479982 0.281923 -0.000026 0.000022 -0.000031
5 C 1.399938 2.419805 -1.753721 0.000092 -0.000009 0.000075
6 C 1.529718 -0.200162 -2.076727 -0.000622 0.000015 -0.000372
7 O 2.845201 -1.229928 -4.048875 0.000020 0.000013 -0.000018
8 C 0.337476 -1.809566 -0.331010 0.001820 -0.000028 0.000403
9 O 0.330183 -4.385261 -0.383489 -0.003163 0.000048 -0.000392
10 C 0.479061 -5.748422 -2.716790 0.001516 -0.000033 0.000118
11 C -0.887010 -0.710487 1.720657 0.000451 -0.000023 0.000285
12 H -3.142340 1.505567 5.548874 -0.000016 0.000008 -0.000004
13 H 0.074908 5.503467 0.533974 -0.000014 -0.000001 -0.000000
14 H 2.325854 3.617586 -3.134082 0.000027 -0.000009 0.000009
15 H 3.535247 0.106354 -5.070725 -0.000072 0.000007 -0.000041
16 H 0.032455 -7.691074 -2.224693 0.000225 -0.000038 0.000056
17 H 2.355237 -5.647919 -3.541852 -0.000061 0.000180 -0.000112
18 H -0.910007 -5.046917 -4.068479 -0.000130 -0.000147 0.000062
19 H -1.779306 -1.963286 3.068836 0.000073 0.000000 0.000047
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.36 |
----------------------------------------
| WALL | 0.01 | 15.38 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 38 -535.49139595 -1.7D-06 0.00081 0.00013 0.00341 0.01280 2351.7
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 1.21163 0.00000
2 Stretch 2 3 1.47301 0.00000
3 Stretch 2 12 1.10814 -0.00000
4 Stretch 3 4 1.39747 -0.00000
5 Stretch 3 11 1.39305 -0.00000
6 Stretch 4 5 1.37987 -0.00000
7 Stretch 4 13 1.08005 0.00000
8 Stretch 5 6 1.39861 0.00000
9 Stretch 5 14 1.08415 0.00000
10 Stretch 6 7 1.36772 0.00001
11 Stretch 6 8 1.40597 0.00001
12 Stretch 7 15 0.96217 0.00000
13 Stretch 8 9 1.36329 -0.00000
14 Stretch 8 11 1.39171 0.00001
15 Stretch 9 10 1.43217 -0.00000
16 Stretch 10 16 1.08649 -0.00000
17 Stretch 10 17 1.08589 -0.00000
18 Stretch 10 18 1.09076 -0.00000
19 Stretch 11 19 1.08233 -0.00000
20 Bend 1 2 3 124.99503 -0.00000
21 Bend 1 2 12 120.38045 -0.00000
22 Bend 2 3 4 121.15590 0.00000
23 Bend 2 3 11 119.43543 -0.00000
24 Bend 3 2 12 114.62451 0.00001
25 Bend 3 4 5 119.20187 -0.00001
26 Bend 3 4 13 119.47670 -0.00000
27 Bend 3 11 8 122.11427 0.00001
28 Bend 3 11 19 120.41066 -0.00001
29 Bend 4 3 11 119.40774 0.00000
30 Bend 4 5 6 121.44934 0.00001
31 Bend 4 5 14 120.18392 0.00000
32 Bend 5 4 13 121.32032 0.00001
33 Bend 5 6 7 120.87673 -0.00002
34 Bend 5 6 8 119.87654 -0.00000
35 Bend 6 5 14 118.36013 -0.00001
36 Bend 6 7 15 109.21847 -0.00001
37 Bend 6 8 9 126.40588 0.00006
38 Bend 6 8 11 117.92755 -0.00001
39 Bend 7 6 8 119.23534 0.00002
40 Bend 8 9 10 121.39787 0.00007
41 Bend 8 11 19 117.47494 -0.00000
42 Bend 9 8 11 115.61947 -0.00005
43 Bend 9 10 16 104.94942 -0.00002
44 Bend 9 10 17 111.85541 -0.00000
45 Bend 9 10 18 110.90829 0.00002
46 Bend 16 10 17 109.97350 -0.00000
47 Bend 16 10 18 109.42652 0.00001
48 Bend 17 10 18 109.62206 -0.00001
49 Torsion 1 2 3 4 0.14191 0.00000
50 Torsion 1 2 3 11 -179.50488 -0.00001
51 Torsion 2 3 4 5 179.53146 -0.00001
52 Torsion 2 3 4 13 -0.09173 -0.00001
53 Torsion 2 3 11 8 -179.97511 -0.00000
54 Torsion 2 3 11 19 0.15652 -0.00000
55 Torsion 3 4 5 6 -0.01827 0.00002
56 Torsion 3 4 5 14 -179.06704 -0.00001
57 Torsion 3 11 8 6 0.90313 0.00000
58 Torsion 3 11 8 9 178.56817 0.00007
59 Torsion 4 3 2 12 -179.83147 0.00000
60 Torsion 4 3 11 8 0.37186 -0.00002
61 Torsion 4 3 11 19 -179.49651 -0.00002
62 Torsion 4 5 6 7 -177.44380 -0.00006
63 Torsion 4 5 6 8 1.31929 -0.00004
64 Torsion 5 4 3 11 -0.82165 0.00001
65 Torsion 5 6 7 15 -1.56620 -0.00003
66 Torsion 5 6 8 9 -179.10898 -0.00005
67 Torsion 5 6 8 11 -1.72511 0.00003
68 Torsion 6 5 4 13 179.59774 0.00002
69 Torsion 6 8 9 10 -29.94837 0.00081
70 Torsion 6 8 11 19 -179.22482 -0.00000
71 Torsion 7 6 5 14 1.62179 -0.00003
72 Torsion 7 6 8 9 -0.32555 -0.00003
73 Torsion 7 6 8 11 177.05832 0.00005
74 Torsion 8 6 5 14 -179.61512 -0.00001
75 Torsion 8 6 7 15 179.66288 -0.00005
76 Torsion 8 9 10 16 -168.21957 -0.00024
77 Torsion 8 9 10 17 72.56964 -0.00022
78 Torsion 8 9 10 18 -50.15166 -0.00022
79 Torsion 9 8 11 19 -1.55978 0.00007
80 Torsion 10 9 8 11 152.61508 0.00074
81 Torsion 11 3 2 12 0.52174 -0.00002
82 Torsion 11 3 4 13 179.55516 0.00001
83 Torsion 13 4 5 14 0.54896 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.0D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29234E-07
Largest S eigenvalue : 8.44253E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.57D-06 6.03D-06 8.44D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2054.1
Time prior to 1st pass: 2054.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913839501 -1.12D+03 5.32D-05 7.71D-05 2059.0
d= 0,ls=0.0,diis 2 -535.4913975682 -1.36D-05 3.41D-06 5.77D-07 2064.0
d= 0,ls=0.0,diis 3 -535.4913976990 -1.31D-07 1.00D-06 1.28D-07 2069.0
Total DFT energy = -535.491397699006
One electron energy = -1881.110011413256
Coulomb energy = 836.468907012258
Exchange-Corr. energy = -72.238222968532
Nuclear repulsion energy = 581.387929670523
Numeric. integr. density = 79.999990253584
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019334D+01
MO Center= -2.9D-01, 1.3D+00, 7.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.441144 3 C s 60 0.353275 3 C s
88 -0.351043 4 C s 89 -0.281170 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097675D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467088 7 O s 184 0.320002 7 O s
238 0.182316 9 O s 176 -0.158511 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070964D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469824 9 O s 242 0.325539 9 O s
180 -0.200662 7 O s 184 -0.163121 7 O s
213 0.158617 8 C s 234 -0.158655 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046796D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483209 1 O s 10 0.315300 1 O s
35 0.215138 2 C s 2 -0.164862 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780827D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221757 3 C s 296 0.216765 11 C s
93 0.209625 4 C s 122 0.198433 5 C s
151 0.173795 6 C s 209 0.172675 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804498D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.259922 8 C s 93 0.236817 4 C s
122 0.203099 5 C s 267 0.192522 10 C s
296 -0.177972 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784012D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270962 3 C s 151 -0.249928 6 C s
122 -0.209887 5 C s 296 0.175396 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111584D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332631 10 C s 93 -0.170180 4 C s
151 0.156745 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672141D-01
MO Center= 6.9D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218296 11 C s 35 0.201458 2 C s
151 0.174348 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445837D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229594 4 C s 35 -0.188954 2 C s
122 -0.188100 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805164D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223926 2 C s 209 0.171702 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745937D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194618 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342992D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121634 9 O py 38 0.120334 2 C pz
321 0.111034 12 H s 96 -0.109534 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.087986D-01
MO Center= -1.5D-02, -5.1D-01, 6.7D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163217 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911721D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191944 3 C s 130 -0.154647 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815481D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181272 9 O px 268 0.180497 10 C px
243 0.156722 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594710D-01
MO Center= -3.6D-02, 6.8D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139214 6 C s 299 0.137900 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501655D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127677 7 O py 8 0.119144 1 O py
298 0.119555 11 C py 10 0.115489 1 O s
391 -0.115447 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449661D-01
MO Center= 4.4D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140693 10 C py 268 0.127050 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342356D-01
MO Center= 4.8D-01, -3.7D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193118 7 O px 185 0.168845 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216425D-01
MO Center= -8.2D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191308 1 O py 72 -0.179794 3 C s
182 -0.164265 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065835D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219215 1 O px 36 0.188495 2 C px
11 0.182063 1 O px
Vector 33 Occ=2.000000D+00 E=-3.958017D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194186 7 O py 186 0.159950 7 O py
96 -0.150975 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857392D-01
MO Center= 6.9D-03, 2.2D-01, 1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183400 4 C py 66 -0.154403 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703508D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146473 7 O px 185 0.136095 7 O px
239 -0.132099 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437297D-01
MO Center= 1.2D-01, -6.2D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188729 9 O pz 245 0.175011 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.265398D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252814 9 O px 243 0.238907 9 O px
235 0.174121 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661261D-01
MO Center= 7.4D-02, 4.7D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188981 5 C px 297 -0.178799 11 C px
127 0.167375 5 C px 301 -0.156382 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620028D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325275 1 O pz 13 0.302988 1 O pz
5 0.225221 1 O pz 43 0.204853 2 C s
7 -0.179832 1 O px 11 -0.167630 1 O px
322 -0.164649 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358838D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207440 9 O px 243 0.203692 9 O px
210 -0.162101 8 C px 214 -0.157541 8 C px
Vector 41 Occ=0.000000D+00 E=-6.739638D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274349 2 C px 156 0.208420 6 C px
11 -0.201643 1 O px 36 0.202409 2 C px
102 -0.188660 4 C px 7 -0.186242 1 O px
73 0.184097 3 C px 42 0.166963 2 C pz
152 0.156466 6 C px 158 0.153584 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.007229D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.528536 8 C py 305 -0.476719 11 C px
275 0.466108 10 C s 131 -0.433147 5 C px
220 0.428832 8 C pz 218 0.340645 8 C px
102 0.337969 4 C px 307 -0.316203 11 C pz
133 -0.296659 5 C pz 127 -0.280559 5 C px
Vector 43 Occ=0.000000D+00 E=-2.473069D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.717595 14 H s 275 -1.559487 10 C s
43 -1.097701 2 C s 353 1.088863 15 H s
133 1.073592 5 C pz 75 0.909885 3 C pz
131 -0.777893 5 C px 219 -0.699478 8 C py
383 0.576421 18 H s 132 -0.568458 5 C py
Vector 44 Occ=0.000000D+00 E=-3.142511D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.224161 10 C s 43 1.849375 2 C s
393 -1.613595 19 H s 383 -1.487134 18 H s
363 -1.387532 16 H s 130 -1.376084 5 C s
343 1.129801 14 H s 75 -1.075456 3 C pz
306 -1.053448 11 C py 307 1.046548 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.505536D-03
MO Center= -3.5D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.501521 3 C s 343 -2.391657 14 H s
43 2.348565 2 C s 133 -2.057575 5 C pz
393 -2.000309 19 H s 323 -1.957989 12 H s
75 -1.688574 3 C pz 130 -1.411479 5 C s
306 -1.382270 11 C py 131 1.351564 5 C px
Vector 46 Occ=0.000000D+00 E= 1.494332D-02
MO Center= -2.9D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.263019 5 C s 275 2.236923 10 C s
333 -2.212302 13 H s 393 2.086784 19 H s
43 -1.895851 2 C s 343 -1.674025 14 H s
72 -1.634588 3 C s 306 1.559011 11 C py
103 1.475946 4 C py 383 -1.241179 18 H s
Vector 47 Occ=0.000000D+00 E= 2.312926D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.468823 3 C s 130 -2.377369 5 C s
383 -2.386263 18 H s 363 2.156623 16 H s
275 -1.714131 10 C s 373 1.553397 17 H s
219 -1.210676 8 C py 75 -1.137755 3 C pz
102 0.943127 4 C px 104 -0.886295 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730708D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.541511 3 C s 130 -5.307717 5 C s
323 2.869576 12 H s 43 -2.458211 2 C s
104 -2.457783 4 C pz 101 -2.190406 4 C s
162 1.833793 6 C pz 393 -1.785999 19 H s
74 1.419811 3 C py 159 1.400573 6 C s
Vector 49 Occ=0.000000D+00 E= 2.919783D-02
MO Center= 1.6D-01, -9.2D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.083989 5 C s 363 2.987183 16 H s
43 2.968071 2 C s 333 -2.713907 13 H s
103 2.693746 4 C py 275 2.620576 10 C s
159 -2.314376 6 C s 277 1.932450 10 C py
393 1.832417 19 H s 373 -1.798364 17 H s
Vector 50 Occ=0.000000D+00 E= 3.753557D-02
MO Center= -5.0D-02, -6.7D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.159142 2 C s 159 -2.357887 6 C s
383 2.360425 18 H s 75 -2.021979 3 C pz
373 -2.005223 17 H s 333 -1.734681 13 H s
72 -1.499283 3 C s 101 1.450018 4 C s
132 -1.233357 5 C py 103 1.213899 4 C py
Vector 51 Occ=0.000000D+00 E= 4.837605D-02
MO Center= -8.7D-02, -2.0D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.125329 3 C s 343 -3.620922 14 H s
393 -3.432036 19 H s 130 -3.250153 5 C s
363 3.191874 16 H s 333 2.750052 13 H s
373 -2.756669 17 H s 133 -2.446748 5 C pz
307 2.100378 11 C pz 103 -2.047673 4 C py
Vector 52 Occ=0.000000D+00 E= 5.669002D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.093324 14 H s 333 -4.242407 13 H s
132 -3.728033 5 C py 219 -3.014916 8 C py
101 2.744359 4 C s 393 -2.742526 19 H s
103 2.727831 4 C py 323 2.672045 12 H s
74 -2.215864 3 C py 353 -2.175413 15 H s
Vector 53 Occ=0.000000D+00 E= 6.013943D-02
MO Center= -1.4D-02, 3.6D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.872115 3 C s 130 -4.565758 5 C s
343 3.167346 14 H s 393 -2.970248 19 H s
104 -2.388593 4 C pz 333 -2.383099 13 H s
323 2.225980 12 H s 73 2.184537 3 C px
373 2.023971 17 H s 103 2.005383 4 C py
Vector 54 Occ=0.000000D+00 E= 6.679509D-02
MO Center= 5.3D-01, -7.8D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.363974 3 C s 43 -8.141243 2 C s
130 -6.219423 5 C s 101 -5.809361 4 C s
159 5.731046 6 C s 74 3.622466 3 C py
161 2.397586 6 C py 275 2.220781 10 C s
73 -1.948682 3 C px 46 1.840191 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.117991D-02
MO Center= -8.2D-01, 5.4D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.553216 3 C s 130 -8.454215 5 C s
101 -3.507700 4 C s 43 -3.218817 2 C s
104 -2.849634 4 C pz 75 -2.741678 3 C pz
159 2.386548 6 C s 307 2.354992 11 C pz
393 -2.317721 19 H s 102 2.221387 4 C px
Vector 56 Occ=0.000000D+00 E= 8.432759D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.226735 2 C s 75 -11.010085 3 C pz
159 -9.542070 6 C s 133 -8.547820 5 C pz
73 6.966232 3 C px 101 6.192521 4 C s
343 -5.645388 14 H s 131 5.528330 5 C px
130 -4.987008 5 C s 161 -4.412325 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663103D-02
MO Center= -6.8D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.850104 2 C s 159 -8.921615 6 C s
101 6.495426 4 C s 75 -5.556824 3 C pz
72 -4.740292 3 C s 74 -3.977120 3 C py
333 -3.938333 13 H s 132 -3.876731 5 C py
133 -3.472699 5 C pz 103 3.019663 4 C py
Vector 58 Occ=0.000000D+00 E= 9.585502D-02
MO Center= -2.7D-01, -8.9D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.786258 2 C s 219 6.568845 8 C py
306 -4.271838 11 C py 275 3.942292 10 C s
75 -3.732364 3 C pz 373 3.569297 17 H s
133 -3.436188 5 C pz 383 -3.239012 18 H s
393 -3.216321 19 H s 130 -2.962079 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010767D-01
MO Center= 3.7D-01, -3.9D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.618149 2 C s 219 5.241166 8 C py
159 -3.329123 6 C s 306 -3.068208 11 C py
275 3.018253 10 C s 131 2.890757 5 C px
343 -2.833885 14 H s 160 -2.817767 6 C px
133 -2.535802 5 C pz 75 -2.312928 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055548D-01
MO Center= -1.3D-01, -6.3D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.166948 2 C s 75 -9.563319 3 C pz
159 -9.187922 6 C s 275 -7.519831 10 C s
133 -7.475052 5 C pz 393 -6.537529 19 H s
130 -6.318648 5 C s 73 5.782142 3 C px
162 5.188756 6 C pz 101 5.099820 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122852D-01
MO Center= 5.9D-01, 1.1D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.997077 2 C s 72 -13.561304 3 C s
159 -12.534346 6 C s 132 -6.235610 5 C py
343 5.789757 14 H s 101 5.476051 4 C s
46 -4.651103 2 C pz 75 -4.619223 3 C pz
74 -4.265778 3 C py 161 -4.039576 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142482D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.907158 3 C s 275 8.887202 10 C s
307 6.246197 11 C pz 393 -6.191413 19 H s
130 -5.339598 5 C s 306 -4.772712 11 C py
305 -4.392071 11 C px 323 -3.793155 12 H s
75 -3.325623 3 C pz 74 3.030446 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188409D-01
MO Center= 4.0D-01, 5.9D-01, -9.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.077894 3 C s 130 -10.276171 5 C s
159 7.539402 6 C s 275 6.898224 10 C s
43 -6.361175 2 C s 101 -5.811032 4 C s
74 5.593852 3 C py 104 -3.827602 4 C pz
103 3.514930 4 C py 343 -3.357825 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260218D-01
MO Center= 2.1D-03, -1.7D+00, -5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.249757 3 C s 43 -14.828359 2 C s
130 -14.518599 5 C s 159 12.171429 6 C s
275 -12.215603 10 C s 219 -8.599902 8 C py
101 -7.376357 4 C s 162 5.858744 6 C pz
74 5.611846 3 C py 307 4.885643 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280500D-01
MO Center= -2.9D-01, -8.7D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.763576 2 C s 159 -9.363515 6 C s
72 -6.474825 3 C s 275 -5.461074 10 C s
101 5.107000 4 C s 75 -4.703304 3 C pz
219 4.351450 8 C py 73 4.190942 3 C px
306 -4.192106 11 C py 161 -3.754544 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314959D-01
MO Center= -2.2D-01, 3.2D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.985798 3 C s 130 -6.588270 5 C s
43 4.551435 2 C s 323 -3.968436 12 H s
104 -3.832238 4 C pz 363 3.403024 16 H s
74 3.290448 3 C py 219 3.215116 8 C py
277 2.791808 10 C py 131 2.708960 5 C px
Vector 67 Occ=0.000000D+00 E= 1.396020D-01
MO Center= -5.7D-02, -9.1D-01, 3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.381756 16 H s 277 4.029367 10 C py
373 -3.445279 17 H s 275 2.851286 10 C s
305 -2.407109 11 C px 306 2.353521 11 C py
74 -2.203525 3 C py 162 2.161109 6 C pz
43 -2.072203 2 C s 383 -2.064938 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405647D-01
MO Center= -5.4D-01, -4.8D-01, 6.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.560462 3 C s 43 -13.101950 2 C s
159 11.632237 6 C s 101 -7.336115 4 C s
74 6.580542 3 C py 130 -6.306053 5 C s
75 5.543053 3 C pz 46 5.222259 2 C pz
220 4.288061 8 C pz 161 4.255183 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455067D-01
MO Center= -5.1D-01, 3.1D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.199433 2 C s 159 -10.526486 6 C s
132 -8.333880 5 C py 73 7.829865 3 C px
104 -7.642930 4 C pz 75 -7.376278 3 C pz
130 -7.307934 5 C s 46 -6.880770 2 C pz
323 6.161512 12 H s 101 6.083969 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492226D-01
MO Center= -3.0D-01, 2.6D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.777794 3 C s 130 -6.497364 5 C s
104 -5.407065 4 C pz 103 -4.929451 4 C py
323 4.951243 12 H s 275 -4.901784 10 C s
101 -4.762680 4 C s 159 4.679218 6 C s
102 4.063604 4 C px 43 -3.935943 2 C s
Vector 71 Occ=0.000000D+00 E= 1.505264D-01
MO Center= 5.0D-01, 1.3D+00, -7.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.180222 2 C s 159 -9.392860 6 C s
103 8.829955 4 C py 132 -8.551899 5 C py
333 -8.586336 13 H s 75 -7.843494 3 C pz
101 7.436275 4 C s 130 -6.763811 5 C s
102 5.952216 4 C px 343 5.714319 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601669D-01
MO Center= 3.4D-02, 5.2D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.398888 14 H s 132 -7.195071 5 C py
162 -5.759724 6 C pz 133 5.676291 5 C pz
72 -5.553627 3 C s 220 4.587956 8 C pz
103 4.444472 4 C py 333 -3.757458 13 H s
43 3.172824 2 C s 393 -3.082532 19 H s
Vector 73 Occ=0.000000D+00 E= 1.638794D-01
MO Center= 4.5D-01, -2.7D-01, 3.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.613312 2 C s 72 -13.020875 3 C s
159 -12.945135 6 C s 75 -10.832331 3 C pz
101 9.151569 4 C s 133 -5.168356 5 C pz
130 4.786612 5 C s 307 4.561080 11 C pz
393 -4.218099 19 H s 74 -4.154233 3 C py
Vector 74 Occ=0.000000D+00 E= 1.642545D-01
MO Center= -4.2D-01, -9.8D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.839296 3 C s 130 -24.867006 5 C s
101 -11.261212 4 C s 104 -11.240141 4 C pz
43 -10.090159 2 C s 74 9.858289 3 C py
159 9.436896 6 C s 393 -8.868435 19 H s
102 6.894738 4 C px 323 5.478093 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708098D-01
MO Center= 3.5D-01, -5.7D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.139230 3 C s 103 5.195857 4 C py
130 -5.149212 5 C s 43 -4.497021 2 C s
333 -4.346979 13 H s 306 3.847448 11 C py
343 3.477922 14 H s 307 3.378937 11 C pz
132 -3.167744 5 C py 45 2.930532 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809954D-01
MO Center= -4.2D-01, 5.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.922285 2 C s 130 -9.482176 5 C s
72 6.890871 3 C s 75 -6.597516 3 C pz
133 -6.177776 5 C pz 102 5.954264 4 C px
333 5.790583 13 H s 159 -5.015103 6 C s
104 -4.958252 4 C pz 103 -4.905077 4 C py
Vector 77 Occ=0.000000D+00 E= 1.822914D-01
MO Center= 5.0D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.572489 5 C s 43 -18.504330 2 C s
104 14.858572 4 C pz 72 -13.803885 3 C s
75 12.166993 3 C pz 159 9.947183 6 C s
132 8.389723 5 C py 73 -7.736717 3 C px
102 -7.626503 4 C px 131 -6.433382 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928403D-01
MO Center= 1.7D-01, 1.8D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.920052 2 C s 72 -17.364057 3 C s
159 -15.203239 6 C s 101 9.118123 4 C s
46 -6.088954 2 C pz 73 5.406162 3 C px
131 5.021935 5 C px 74 -4.656856 3 C py
104 -4.560235 4 C pz 130 4.400966 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977702D-01
MO Center= -8.1D-02, -3.5D-02, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.486841 2 C s 75 -10.640891 3 C pz
130 -10.617772 5 C s 159 -10.474301 6 C s
73 10.192594 3 C px 161 -7.844695 6 C py
131 7.494357 5 C px 306 -6.522250 11 C py
133 -6.477951 5 C pz 104 -5.893052 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023358D-01
MO Center= 2.5D-01, 1.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.209035 3 C s 130 -37.084990 5 C s
104 -16.797863 4 C pz 101 -13.919073 4 C s
74 10.924419 3 C py 159 9.966983 6 C s
102 9.786315 4 C px 43 -8.282984 2 C s
161 6.817032 6 C py 132 -5.638571 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072462D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.830632 3 C s 130 -31.763967 5 C s
133 -14.409969 5 C pz 219 13.599466 8 C py
74 12.714132 3 C py 75 -12.696977 3 C pz
162 10.527255 6 C pz 104 -10.456484 4 C pz
101 -10.034746 4 C s 275 9.348873 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242479D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.056755 2 C s 159 -16.251137 6 C s
72 -11.837510 3 C s 132 -9.951938 5 C py
219 -8.553523 8 C py 104 -8.334979 4 C pz
46 -7.537847 2 C pz 162 6.176947 6 C pz
101 5.962352 4 C s 102 5.704544 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350538D-01
MO Center= 4.3D-01, -4.3D-01, -2.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.338547 3 C s 219 -12.600822 8 C py
275 -11.597087 10 C s 130 -9.073259 5 C s
73 6.966826 3 C px 220 -5.777102 8 C pz
104 -5.052379 4 C pz 75 -4.854675 3 C pz
213 4.421951 8 C s 217 4.300450 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411464D-01
MO Center= 4.1D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.964716 5 C s 72 47.393565 3 C s
104 -26.210721 4 C pz 75 -24.047976 3 C pz
43 18.926238 2 C s 102 18.381162 4 C px
133 -15.691352 5 C pz 132 -14.061039 5 C py
73 12.678848 3 C px 103 11.441591 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460737D-01
MO Center= 5.7D-02, -8.8D-02, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.418243 3 C s 101 -14.428508 4 C s
130 -14.469040 5 C s 159 13.333517 6 C s
43 -12.363423 2 C s 275 11.140712 10 C s
74 9.878616 3 C py 219 8.524314 8 C py
75 7.494238 3 C pz 104 -7.281942 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.518969D-01
MO Center= 4.7D-01, -7.3D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.715443 5 C s 72 22.533982 3 C s
104 -12.514548 4 C pz 75 -11.765186 3 C pz
132 -11.012236 5 C py 73 10.777993 3 C px
219 -10.070183 8 C py 43 9.835569 2 C s
133 -6.850261 5 C pz 306 6.814809 11 C py
Vector 87 Occ=0.000000D+00 E= 2.577242D-01
MO Center= 2.3D-01, 2.6D-01, 6.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.868244 3 C s 130 -18.903102 5 C s
104 -11.953722 4 C pz 219 10.694152 8 C py
306 -8.540515 11 C py 101 -7.565821 4 C s
74 7.433203 3 C py 393 -5.883042 19 H s
102 4.924718 4 C px 73 4.776416 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617523D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.733306 2 C s 72 -44.287992 3 C s
159 -40.684540 6 C s 101 25.675089 4 C s
75 -20.384510 3 C pz 74 -16.211895 3 C py
161 -14.904106 6 C py 73 12.486991 3 C px
130 10.733651 5 C s 162 -10.765056 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670983D-01
MO Center= -3.5D-01, 1.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.051620 2 C s 159 -38.908503 6 C s
72 -25.566920 3 C s 75 -25.317444 3 C pz
101 22.266443 4 C s 132 -18.329392 5 C py
73 14.863770 3 C px 275 10.723921 10 C s
104 -9.873086 4 C pz 74 -9.290041 3 C py
Vector 90 Occ=0.000000D+00 E= 2.724119D-01
MO Center= -2.9D-01, 5.7D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.287214 3 C s 130 -15.508520 5 C s
43 -9.913853 2 C s 101 -7.461249 4 C s
275 7.456170 10 C s 133 -7.390104 5 C pz
307 7.097763 11 C pz 159 7.058499 6 C s
162 6.948749 6 C pz 74 5.554500 3 C py
Vector 91 Occ=0.000000D+00 E= 2.770972D-01
MO Center= 7.5D-01, 6.8D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.555080 2 C s 159 -29.596896 6 C s
75 -22.897924 3 C pz 133 -16.226077 5 C pz
73 13.991916 3 C px 101 13.570373 4 C s
130 -13.238912 5 C s 104 -11.540456 4 C pz
131 10.125687 5 C px 72 -8.847650 3 C s
Vector 92 Occ=0.000000D+00 E= 2.873005D-01
MO Center= -1.7D-02, -2.7D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.631766 3 C s 130 -24.722403 5 C s
275 -17.656208 10 C s 104 -13.859744 4 C pz
219 -10.136206 8 C py 102 8.745814 4 C px
132 -7.937323 5 C py 75 -7.085802 3 C pz
133 -6.453602 5 C pz 307 6.186579 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901749D-01
MO Center= -1.7D-01, 3.4D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.948075 2 C s 130 -19.401597 5 C s
75 -15.007893 3 C pz 72 13.653615 3 C s
275 -13.399359 10 C s 132 -12.285484 5 C py
104 -11.854870 4 C pz 159 -10.447076 6 C s
73 9.218401 3 C px 102 7.489473 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935758D-01
MO Center= 1.2D-02, 7.4D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.569554 3 C pz 307 10.356237 11 C pz
220 -10.296967 8 C pz 72 10.231157 3 C s
219 -10.244796 8 C py 130 -8.819682 5 C s
133 -7.636600 5 C pz 73 6.111601 3 C px
162 5.938860 6 C pz 104 -5.760499 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045404D-01
MO Center= -4.6D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.277021 5 C s 43 -28.369933 2 C s
72 -26.559936 3 C s 104 25.598463 4 C pz
75 22.701400 3 C pz 132 21.368649 5 C py
159 16.679548 6 C s 102 -16.305521 4 C px
73 -13.567863 3 C px 46 9.587715 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135989D-01
MO Center= -3.1D-01, -1.3D+00, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.309187 3 C s 130 -12.080039 5 C s
43 -11.918055 2 C s 159 10.020132 6 C s
101 -8.451082 4 C s 74 7.275823 3 C py
275 5.614547 10 C s 161 4.927833 6 C py
160 -3.770350 6 C px 213 -3.708247 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231363D-01
MO Center= -4.9D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.909161 3 C s 130 -32.225584 5 C s
43 -21.906752 2 C s 159 20.224586 6 C s
101 -17.499277 4 C s 104 -14.620114 4 C pz
74 13.298817 3 C py 161 9.907506 6 C py
102 9.322378 4 C px 219 -6.585320 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291301D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.711087 3 C s 130 -32.291468 5 C s
43 17.626293 2 C s 104 -15.764320 4 C pz
75 -13.472116 3 C pz 133 -13.480954 5 C pz
74 12.581690 3 C py 102 9.912467 4 C px
73 8.290071 3 C px 131 8.002414 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388756D-01
MO Center= 4.0D-01, -2.5D-03, 9.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.107602 5 C s 72 -8.268184 3 C s
246 -6.030887 9 O s 132 5.769152 5 C py
161 -5.738617 6 C py 104 5.656494 4 C pz
343 -5.356448 14 H s 101 5.322666 4 C s
126 5.112619 5 C s 219 5.125616 8 C py
Vector 100 Occ=0.000000D+00 E= 3.487031D-01
MO Center= 4.3D-01, -3.8D-01, -7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.223631 2 C s 159 -16.901160 6 C s
72 -16.568608 3 C s 74 -13.519632 3 C py
219 -11.689605 8 C py 101 10.490801 4 C s
132 -10.527001 5 C py 306 9.721444 11 C py
75 -6.257809 3 C pz 103 5.746518 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575432D-01
MO Center= 6.1D-01, -2.4D-01, -4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.460939 2 C s 72 -21.372615 3 C s
159 -18.428479 6 C s 75 -11.670975 3 C pz
103 -11.393130 4 C py 101 11.072057 4 C s
161 -10.228747 6 C py 246 -8.343932 9 O s
130 8.174317 5 C s 73 7.464251 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596460D-01
MO Center= -4.3D-01, 7.0D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.641190 3 C s 130 -22.606952 5 C s
159 21.492698 6 C s 43 -18.860354 2 C s
74 18.177921 3 C py 101 -15.868841 4 C s
306 -10.493151 11 C py 104 -8.182937 4 C pz
275 7.725524 10 C s 393 -6.637713 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634292D-01
MO Center= 1.2D-01, 1.1D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.781227 2 C s 130 -12.232950 5 C s
104 -9.464268 4 C pz 132 -7.968030 5 C py
159 -7.654666 6 C s 75 -7.405228 3 C pz
102 6.192796 4 C px 72 5.758281 3 C s
103 5.389159 4 C py 188 -4.730981 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662567D-01
MO Center= -3.9D-02, 1.5D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.876731 2 C s 159 -20.415068 6 C s
75 -12.492864 3 C pz 162 -9.908329 6 C pz
104 -9.554221 4 C pz 72 -9.054667 3 C s
101 8.198224 4 C s 130 -8.232191 5 C s
73 7.842935 3 C px 161 -7.823128 6 C py
Vector 105 Occ=0.000000D+00 E= 3.810263D-01
MO Center= 9.3D-02, 1.3D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.846068 5 C s 72 21.575524 3 C s
43 10.471461 2 C s 104 -8.893281 4 C pz
132 -8.168422 5 C py 74 7.869742 3 C py
75 -7.488381 3 C pz 188 7.164305 7 O s
14 -5.971937 1 O s 102 5.952666 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864100D-01
MO Center= -2.8D-01, 2.2D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.516157 3 C s 130 -10.929888 5 C s
104 -5.773423 4 C pz 68 4.908661 3 C s
103 4.226325 4 C py 75 -3.744363 3 C pz
102 3.639144 4 C px 300 -3.448733 11 C s
275 -3.028667 10 C s 97 2.943178 4 C s
Vector 107 Occ=0.000000D+00 E= 3.925730D-01
MO Center= 3.1D-01, -3.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.632580 3 C s 159 23.130387 6 C s
43 -22.827077 2 C s 101 -16.078221 4 C s
130 -14.367562 5 C s 74 13.493409 3 C py
219 9.393722 8 C py 275 9.379226 10 C s
75 8.453506 3 C pz 306 -6.966805 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291739D-01
MO Center= -2.3D-01, -5.3D-01, 5.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.906121 5 C s 72 -12.169382 3 C s
75 11.892528 3 C pz 43 -10.578894 2 C s
104 8.180202 4 C pz 159 8.081307 6 C s
73 -7.266892 3 C px 133 6.613368 5 C pz
300 6.324000 11 C s 102 -5.348817 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382493D-01
MO Center= -2.2D-02, -7.9D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.965492 2 C s 159 -7.959783 6 C s
72 -6.563026 3 C s 75 -4.859006 3 C pz
306 -4.701321 11 C py 39 -4.608892 2 C s
300 4.399427 11 C s 219 3.811361 8 C py
188 3.706477 7 O s 101 3.501231 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478668D-01
MO Center= 3.1D-01, -2.3D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.761918 2 C s 159 -27.949712 6 C s
75 -20.782153 3 C pz 101 15.038542 4 C s
72 -13.485621 3 C s 73 12.283947 3 C px
74 -10.207380 3 C py 188 8.782446 7 O s
132 -8.601632 5 C py 133 -8.256564 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606615D-01
MO Center= 4.0D-02, 1.2D+00, 3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.046841 5 C s 72 -12.120147 3 C s
75 7.411350 3 C pz 104 5.763578 4 C pz
132 4.610075 5 C py 213 4.545728 8 C s
14 -4.441241 1 O s 73 -4.443282 3 C px
219 -4.337765 8 C py 275 -4.237621 10 C s
Vector 112 Occ=0.000000D+00 E= 4.663431D-01
MO Center= 8.0D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.477344 2 C s 300 6.788087 11 C s
159 -6.099905 6 C s 188 5.447069 7 O s
155 -5.389595 6 C s 97 -4.566709 4 C s
162 4.563984 6 C pz 213 -4.128940 8 C s
130 -3.774706 5 C s 75 -3.377552 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803648D-01
MO Center= -5.1D-01, 9.6D-01, 7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.731779 3 C s 43 -15.877768 2 C s
159 13.086246 6 C s 130 -10.363678 5 C s
39 -7.479926 2 C s 101 -7.146010 4 C s
14 5.413825 1 O s 126 5.253181 5 C s
188 -5.009900 7 O s 74 4.949543 3 C py
Vector 114 Occ=0.000000D+00 E= 4.841883D-01
MO Center= 1.3D-01, 6.1D-01, -2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.540077 2 C s 219 -4.358527 8 C py
300 4.253629 11 C s 126 4.091685 5 C s
97 -4.010419 4 C s 75 -3.972469 3 C pz
159 -3.615951 6 C s 271 -3.286501 10 C s
275 -3.141759 10 C s 101 3.107484 4 C s
Vector 115 Occ=0.000000D+00 E= 5.045195D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.628826 4 C s 75 12.460119 3 C pz
130 12.026385 5 C s 43 -9.782353 2 C s
126 -8.254738 5 C s 159 8.222146 6 C s
73 -7.881973 3 C px 132 7.315655 5 C py
300 6.966960 11 C s 72 -5.936909 3 C s
center of mass
--------------
x = 0.06243727 y = 0.06897589 z = 0.08844822
moments of inertia (a.u.)
------------------
2950.380961391382 383.320133822942 677.185671638382
383.320133822942 1630.440515865239 -892.895874746294
677.185671638382 -892.895874746294 2142.977288611015
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.628880 -2.678623 -2.678623 5.986127
1 0 1 0 -0.867800 -0.670126 -0.670126 0.472452
1 0 0 1 -1.522410 -1.918547 -1.918547 2.314684
2 2 0 0 -47.749266 -136.166846 -136.166846 224.584425
2 1 1 0 5.481982 98.692613 98.692613 -191.903244
2 1 0 1 -1.853850 181.282191 181.282191 -364.418231
2 0 2 0 -51.892596 -500.230601 -500.230601 948.568606
2 0 1 1 -6.292460 -239.301596 -239.301596 472.310733
2 0 0 2 -46.115786 -355.454609 -355.454609 664.793433
Line search:
step= 1.00 grad=-2.2D-06 hess= 4.1D-07 energy= -535.491398 mode=accept
new step= 1.00 predicted energy= -535.491398
--------
Step 39
--------
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 -1.33793496 2.73741567 2.50915347
2 C 6.0000 -1.22319794 1.55708099 2.26077800
3 C 6.0000 -0.52191595 1.00461226 1.08912742
4 C 6.0000 0.08552125 1.84147817 0.14913062
5 C 6.0000 0.74020954 1.28040191 -0.92819985
6 C 6.0000 0.80883599 -0.10602564 -1.09905507
7 O 8.0000 1.50495676 -0.65114310 -2.14257873
8 C 6.0000 0.17820085 -0.95761765 -0.17501595
9 O 8.0000 0.17417147 -2.32058953 -0.20293677
10 C 6.0000 0.25465225 -3.04177637 -1.43765541
11 C 6.0000 -0.46933286 -0.37599567 0.91092451
12 H 1.0000 -1.66192503 0.79681171 2.93716000
13 H 1.0000 0.03920455 2.91226821 0.28240968
14 H 1.0000 1.23010010 1.91420079 -1.65874141
15 H 1.0000 1.86751474 0.05587910 -2.68519598
16 H 1.0000 0.01153993 -4.06863537 -1.17890839
17 H 1.0000 1.24993095 -2.99374936 -1.86939112
18 H 1.0000 -0.47480101 -2.66627133 -2.15634831
19 H 1.0000 -0.94122714 -1.03890517 1.62458415
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3879296705
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.9861266827 0.4724520850 2.3146838579
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29234E-07
Largest S eigenvalue : 8.44253E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.57D-06 6.03D-06 8.44D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2069.3
Time prior to 1st pass: 2069.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913977046 -1.12D+03 1.39D-06 8.97D-08 2074.2
d= 0,ls=0.0,diis 2 -535.4913976722 3.24D-08 9.39D-07 3.96D-07 2079.2
Total DFT energy = -535.491397672163
One electron energy = -1881.110125414859
Coulomb energy = 836.469077252833
Exchange-Corr. energy = -72.238279180660
Nuclear repulsion energy = 581.387929670523
Numeric. integr. density = 79.999990253192
Total iterative time = 10.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019334D+01
MO Center= -2.8D-01, 1.3D+00, 7.1D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.435811 3 C s 88 -0.357675 4 C s
60 0.349005 3 C s 89 -0.286483 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097658D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.466995 7 O s 184 0.319928 7 O s
238 0.182531 9 O s 176 -0.158479 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070971D+00
MO Center= 3.7D-01, -1.9D+00, -6.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469745 9 O s 242 0.325495 9 O s
180 -0.200873 7 O s 184 -0.163266 7 O s
213 0.158638 8 C s 234 -0.158629 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046814D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483217 1 O s 10 0.315303 1 O s
35 0.215131 2 C s 2 -0.164864 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780764D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221776 3 C s 296 0.216790 11 C s
93 0.209615 4 C s 122 0.198402 5 C s
151 0.173771 6 C s 209 0.172688 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804492D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260025 8 C s 93 0.236855 4 C s
122 0.202838 5 C s 267 0.192591 10 C s
296 -0.177746 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783940D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270866 3 C s 151 -0.249872 6 C s
122 -0.210148 5 C s 296 0.175598 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111598D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332632 10 C s 93 -0.170202 4 C s
151 0.156735 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672115D-01
MO Center= 6.9D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218285 11 C s 35 0.201502 2 C s
151 0.174384 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445765D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229585 4 C s 35 -0.188929 2 C s
122 -0.188134 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805186D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223895 2 C s 209 0.171672 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745817D-01
MO Center= 6.8D-01, -4.7D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194652 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342974D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121634 9 O py 38 0.120355 2 C pz
321 0.111052 12 H s 96 -0.109522 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088025D-01
MO Center= -1.5D-02, -5.1D-01, 6.7D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163216 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911710D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.191958 3 C s 130 -0.154662 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815523D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181298 9 O px 268 0.180521 10 C px
243 0.156742 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594698D-01
MO Center= -3.6D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139217 6 C s 299 0.137861 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501649D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127478 7 O py 8 0.119334 1 O py
298 0.119537 11 C py 10 0.115644 1 O s
391 -0.115492 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449691D-01
MO Center= 4.4D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140637 10 C py 268 0.126942 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342284D-01
MO Center= 4.8D-01, -3.7D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193098 7 O px 185 0.168829 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216446D-01
MO Center= -8.2D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191250 1 O py 72 -0.179764 3 C s
182 -0.164215 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065895D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219246 1 O px 36 0.188497 2 C px
11 0.182086 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957950D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194221 7 O py 186 0.159982 7 O py
96 -0.150998 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857382D-01
MO Center= 7.1D-03, 2.2D-01, 1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183383 4 C py 66 -0.154365 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703522D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146493 7 O px 185 0.136113 7 O px
239 -0.132122 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437310D-01
MO Center= 1.2D-01, -6.2D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188718 9 O pz 245 0.175002 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.265435D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252817 9 O px 243 0.238909 9 O px
235 0.174123 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661217D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188985 5 C px 297 -0.178785 11 C px
127 0.167371 5 C px 301 -0.156372 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620181D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325273 1 O pz 13 0.302983 1 O pz
5 0.225220 1 O pz 43 0.204862 2 C s
7 -0.179752 1 O px 11 -0.167555 1 O px
322 -0.164627 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358813D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207419 9 O px 243 0.203671 9 O px
210 -0.162110 8 C px 214 -0.157546 8 C px
Vector 41 Occ=0.000000D+00 E=-6.739802D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274376 2 C px 156 0.208405 6 C px
11 -0.201649 1 O px 36 0.202428 2 C px
102 -0.188662 4 C px 7 -0.186247 1 O px
73 0.184075 3 C px 42 0.166979 2 C pz
152 0.156454 6 C px 158 0.153569 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.006781D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.528578 8 C py 305 -0.476768 11 C px
275 0.466203 10 C s 131 -0.433129 5 C px
220 0.428852 8 C pz 218 0.340677 8 C px
102 0.337957 4 C px 307 -0.316218 11 C pz
133 -0.296666 5 C pz 127 -0.280548 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472593D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.717698 14 H s 275 -1.559781 10 C s
43 -1.097949 2 C s 353 1.088874 15 H s
133 1.073717 5 C pz 75 0.910064 3 C pz
131 -0.777991 5 C px 219 -0.699566 8 C py
383 0.576516 18 H s 132 -0.568437 5 C py
Vector 44 Occ=0.000000D+00 E=-3.142231D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.223855 10 C s 43 1.849324 2 C s
393 -1.613867 19 H s 383 -1.486953 18 H s
363 -1.387602 16 H s 130 -1.376013 5 C s
343 1.129662 14 H s 75 -1.075406 3 C pz
306 -1.053610 11 C py 307 1.046681 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.505484D-03
MO Center= -3.5D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.501581 3 C s 343 -2.391328 14 H s
43 2.348717 2 C s 133 -2.057512 5 C pz
393 -2.000382 19 H s 323 -1.958217 12 H s
75 -1.688539 3 C pz 130 -1.411601 5 C s
306 -1.382333 11 C py 131 1.351470 5 C px
Vector 46 Occ=0.000000D+00 E= 1.494426D-02
MO Center= -2.6D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.262477 5 C s 275 2.236685 10 C s
333 -2.212751 13 H s 393 2.086415 19 H s
43 -1.895498 2 C s 343 -1.674249 14 H s
72 -1.633855 3 C s 306 1.558773 11 C py
103 1.476289 4 C py 383 -1.241119 18 H s
Vector 47 Occ=0.000000D+00 E= 2.312966D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.468085 3 C s 130 -2.376767 5 C s
383 -2.386101 18 H s 363 2.156633 16 H s
275 -1.713874 10 C s 373 1.553096 17 H s
219 -1.210559 8 C py 75 -1.137645 3 C pz
102 0.943048 4 C px 104 -0.885990 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730619D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.541421 3 C s 130 -5.306639 5 C s
323 2.869981 12 H s 43 -2.459295 2 C s
104 -2.457503 4 C pz 101 -2.190595 4 C s
162 1.833445 6 C pz 393 -1.786967 19 H s
74 1.419685 3 C py 159 1.401503 6 C s
Vector 49 Occ=0.000000D+00 E= 2.919808D-02
MO Center= 1.6D-01, -9.2D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.086221 5 C s 363 2.987106 16 H s
43 2.966525 2 C s 333 -2.713962 13 H s
103 2.693943 4 C py 275 2.620218 10 C s
159 -2.313424 6 C s 277 1.932282 10 C py
393 1.831640 19 H s 373 -1.797872 17 H s
Vector 50 Occ=0.000000D+00 E= 3.753588D-02
MO Center= -5.0D-02, -6.7D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.159110 2 C s 159 -2.357893 6 C s
383 2.360444 18 H s 75 -2.021932 3 C pz
373 -2.005315 17 H s 333 -1.734806 13 H s
72 -1.499447 3 C s 101 1.450026 4 C s
132 -1.233425 5 C py 103 1.213991 4 C py
Vector 51 Occ=0.000000D+00 E= 4.837539D-02
MO Center= -8.7D-02, -2.0D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.125210 3 C s 343 -3.620298 14 H s
393 -3.432213 19 H s 130 -3.250159 5 C s
363 3.191926 16 H s 333 2.749157 13 H s
373 -2.756752 17 H s 133 -2.446517 5 C pz
307 2.100498 11 C pz 103 -2.047074 4 C py
Vector 52 Occ=0.000000D+00 E= 5.669059D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.094222 14 H s 333 -4.242956 13 H s
132 -3.728248 5 C py 219 -3.014701 8 C py
101 2.743824 4 C s 393 -2.742656 19 H s
103 2.728351 4 C py 323 2.672201 12 H s
74 -2.215581 3 C py 353 -2.175669 15 H s
Vector 53 Occ=0.000000D+00 E= 6.013957D-02
MO Center= -1.4D-02, 3.6D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.872767 3 C s 130 -4.566165 5 C s
343 3.166806 14 H s 393 -2.969769 19 H s
104 -2.388656 4 C pz 333 -2.382525 13 H s
323 2.225528 12 H s 73 2.184530 3 C px
373 2.024263 17 H s 103 2.005081 4 C py
Vector 54 Occ=0.000000D+00 E= 6.679687D-02
MO Center= 5.3D-01, -7.8D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.367734 3 C s 43 -8.142670 2 C s
130 -6.222233 5 C s 101 -5.810760 4 C s
159 5.732069 6 C s 74 3.623418 3 C py
161 2.397796 6 C py 275 2.221105 10 C s
73 -1.948185 3 C px 46 1.840555 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.118058D-02
MO Center= -8.2D-01, 5.4D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.550300 3 C s 130 -8.452260 5 C s
101 -3.506160 4 C s 43 -3.216757 2 C s
104 -2.849141 4 C pz 75 -2.741909 3 C pz
159 2.385122 6 C s 307 2.354613 11 C pz
393 -2.317328 19 H s 102 2.220885 4 C px
Vector 56 Occ=0.000000D+00 E= 8.433098D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.221822 2 C s 75 -11.007974 3 C pz
159 -9.538768 6 C s 133 -8.546369 5 C pz
73 6.965180 3 C px 101 6.190185 4 C s
343 -5.645692 14 H s 131 5.527661 5 C px
130 -4.986178 5 C s 161 -4.412145 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663178D-02
MO Center= -6.8D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.856505 2 C s 159 -8.925161 6 C s
101 6.497754 4 C s 75 -5.561506 3 C pz
72 -4.739344 3 C s 74 -3.977753 3 C py
333 -3.938006 13 H s 132 -3.877943 5 C py
133 -3.476117 5 C pz 103 3.019864 4 C py
Vector 58 Occ=0.000000D+00 E= 9.585442D-02
MO Center= -2.7D-01, -8.9D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.788327 2 C s 219 6.568992 8 C py
306 -4.272105 11 C py 275 3.942239 10 C s
75 -3.733245 3 C pz 373 3.569262 17 H s
133 -3.436778 5 C pz 383 -3.238787 18 H s
393 -3.216553 19 H s 130 -2.962467 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010776D-01
MO Center= 3.7D-01, -3.9D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.621747 2 C s 219 5.240730 8 C py
159 -3.331666 6 C s 306 -3.068533 11 C py
275 3.017543 10 C s 131 2.891127 5 C px
343 -2.833807 14 H s 160 -2.817728 6 C px
133 -2.536773 5 C pz 75 -2.314614 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055557D-01
MO Center= -1.3D-01, -6.3D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.170436 2 C s 75 -9.564563 3 C pz
159 -9.190527 6 C s 275 -7.520183 10 C s
133 -7.475114 5 C pz 393 -6.537834 19 H s
130 -6.318825 5 C s 73 5.782997 3 C px
162 5.188659 6 C pz 101 5.101345 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122874D-01
MO Center= 5.9D-01, 1.1D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.994834 2 C s 72 -13.562713 3 C s
159 -12.533020 6 C s 132 -6.234832 5 C py
343 5.790279 14 H s 101 5.475419 4 C s
46 -4.650735 2 C pz 75 -4.617464 3 C pz
74 -4.266086 3 C py 161 -4.039429 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142471D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.909576 3 C s 275 8.887061 10 C s
307 6.245932 11 C pz 393 -6.191138 19 H s
130 -5.339581 5 C s 306 -4.772522 11 C py
305 -4.391969 11 C px 323 -3.793555 12 H s
75 -3.324008 3 C pz 74 3.031428 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188416D-01
MO Center= 4.0D-01, 5.9D-01, -9.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.080110 3 C s 130 -10.277067 5 C s
159 7.540694 6 C s 275 6.897819 10 C s
43 -6.362711 2 C s 101 -5.811831 4 C s
74 5.594591 3 C py 104 -3.827699 4 C pz
103 3.515176 4 C py 343 -3.358195 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260214D-01
MO Center= 2.2D-03, -1.7D+00, -5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.246556 3 C s 43 -14.824072 2 C s
130 -14.518064 5 C s 159 12.168525 6 C s
275 -12.216495 10 C s 219 -8.599152 8 C py
101 -7.374712 4 C s 162 5.857920 6 C pz
74 5.611163 3 C py 307 4.885739 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280501D-01
MO Center= -2.9D-01, -8.7D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.767701 2 C s 159 -9.366513 6 C s
72 -6.480254 3 C s 275 -5.459452 10 C s
101 5.108773 4 C s 75 -4.703622 3 C pz
219 4.352917 8 C py 73 4.190983 3 C px
306 -4.192151 11 C py 161 -3.755627 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314959D-01
MO Center= -2.2D-01, 3.2D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.983428 3 C s 130 -6.586690 5 C s
43 4.551239 2 C s 323 -3.967926 12 H s
104 -3.831754 4 C pz 363 3.402583 16 H s
74 3.289877 3 C py 219 3.215238 8 C py
277 2.791788 10 C py 131 2.708760 5 C px
Vector 67 Occ=0.000000D+00 E= 1.396023D-01
MO Center= -5.7D-02, -9.2D-01, 3.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.382251 16 H s 277 4.029959 10 C py
373 -3.445264 17 H s 275 2.851782 10 C s
305 -2.406314 11 C px 306 2.354290 11 C py
74 -2.203624 3 C py 162 2.160994 6 C pz
43 -2.073408 2 C s 383 -2.065056 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405654D-01
MO Center= -5.4D-01, -4.8D-01, 6.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.560080 3 C s 43 -13.104542 2 C s
159 11.633836 6 C s 101 -7.337262 4 C s
74 6.580766 3 C py 130 -6.304162 5 C s
75 5.544580 3 C pz 46 5.223732 2 C pz
220 4.288481 8 C pz 161 4.254994 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455063D-01
MO Center= -5.1D-01, 3.1D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.194031 2 C s 159 -10.521912 6 C s
132 -8.332780 5 C py 73 7.829041 3 C px
104 -7.644093 4 C pz 75 -7.374060 3 C pz
130 -7.310860 5 C s 46 -6.879688 2 C pz
323 6.161803 12 H s 101 6.080564 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492223D-01
MO Center= -3.0D-01, 2.7D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.780414 3 C s 130 -6.493788 5 C s
104 -5.404011 4 C pz 103 -4.934872 4 C py
323 4.951337 12 H s 275 -4.898303 10 C s
101 -4.768456 4 C s 159 4.686452 6 C s
102 4.060276 4 C px 43 -3.948343 2 C s
Vector 71 Occ=0.000000D+00 E= 1.505280D-01
MO Center= 5.0D-01, 1.3D+00, -7.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.177115 2 C s 159 -9.389606 6 C s
103 8.826890 4 C py 132 -8.550441 5 C py
333 -8.583889 13 H s 75 -7.842624 3 C pz
101 7.433330 4 C s 130 -6.766610 5 C s
102 5.954126 4 C px 343 5.714316 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601677D-01
MO Center= 3.4D-02, 5.2D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.398116 14 H s 132 -7.196101 5 C py
162 -5.758279 6 C pz 133 5.674286 5 C pz
72 -5.554962 3 C s 220 4.587029 8 C pz
103 4.444144 4 C py 333 -3.757338 13 H s
43 3.176969 2 C s 393 -3.084704 19 H s
Vector 73 Occ=0.000000D+00 E= 1.638795D-01
MO Center= 4.5D-01, -2.7D-01, 2.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.606676 2 C s 72 -13.002930 3 C s
159 -12.939029 6 C s 75 -10.832778 3 C pz
101 9.145014 4 C s 133 -5.170232 5 C pz
130 4.774335 5 C s 307 4.563647 11 C pz
393 -4.221308 19 H s 74 -4.148716 3 C py
Vector 74 Occ=0.000000D+00 E= 1.642539D-01
MO Center= -4.2D-01, -9.8D-01, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.846008 3 C s 130 -24.870361 5 C s
101 -11.264862 4 C s 104 -11.241309 4 C pz
43 -10.094823 2 C s 74 9.860603 3 C py
159 9.441594 6 C s 393 -8.866044 19 H s
102 6.894067 4 C px 323 5.476063 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708099D-01
MO Center= 3.5D-01, -5.7D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.139413 3 C s 103 5.196004 4 C py
130 -5.148996 5 C s 43 -4.497377 2 C s
333 -4.347156 13 H s 306 3.847413 11 C py
343 3.477784 14 H s 307 3.378734 11 C pz
132 -3.167486 5 C py 45 2.930474 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809957D-01
MO Center= -4.2D-01, 5.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.935616 2 C s 130 -9.490834 5 C s
72 6.893637 3 C s 75 -6.604618 3 C pz
133 -6.180981 5 C pz 102 5.957576 4 C px
333 5.789872 13 H s 159 -5.023115 6 C s
104 -4.965688 4 C pz 103 -4.903619 4 C py
Vector 77 Occ=0.000000D+00 E= 1.822919D-01
MO Center= 5.0D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.567684 5 C s 43 -18.496011 2 C s
104 14.855750 4 C pz 72 -13.801571 3 C s
75 12.163033 3 C pz 159 9.943261 6 C s
132 8.388909 5 C py 73 -7.735413 3 C px
102 -7.623469 4 C px 131 -6.432479 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928418D-01
MO Center= 1.7D-01, 1.8D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.924130 2 C s 72 -17.369196 3 C s
159 -15.206234 6 C s 101 9.120518 4 C s
46 -6.089989 2 C pz 73 5.407136 3 C px
131 5.022346 5 C px 74 -4.658430 3 C py
104 -4.560374 4 C pz 130 4.403434 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977704D-01
MO Center= -8.1D-02, -3.5D-02, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.484863 2 C s 75 -10.641116 3 C pz
130 -10.619509 5 C s 159 -10.473114 6 C s
73 10.192362 3 C px 161 -7.844258 6 C py
131 7.494463 5 C px 306 -6.521814 11 C py
133 -6.478148 5 C pz 104 -5.893434 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023358D-01
MO Center= 2.5D-01, 1.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.207659 3 C s 130 -37.082954 5 C s
104 -16.796480 4 C pz 101 -13.919119 4 C s
74 10.924005 3 C py 159 9.967903 6 C s
102 9.785397 4 C px 43 -8.284902 2 C s
161 6.817540 6 C py 132 -5.638379 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072486D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.830073 3 C s 130 -31.765250 5 C s
133 -14.411250 5 C pz 219 13.599977 8 C py
74 12.713816 3 C py 75 -12.698734 3 C pz
162 10.527469 6 C pz 104 -10.458133 4 C pz
101 -10.033465 4 C s 275 9.348671 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242479D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.056004 2 C s 159 -16.250449 6 C s
72 -11.832712 3 C s 132 -9.952728 5 C py
219 -8.554870 8 C py 104 -8.336544 4 C pz
46 -7.537661 2 C pz 162 6.177404 6 C pz
101 5.961565 4 C s 102 5.705525 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350536D-01
MO Center= 4.3D-01, -4.2D-01, -1.6D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.343902 3 C s 219 -12.600172 8 C py
275 -11.596788 10 C s 130 -9.077617 5 C s
73 6.966886 3 C px 220 -5.777315 8 C pz
104 -5.054374 4 C pz 75 -4.855429 3 C pz
213 4.422189 8 C s 217 4.300215 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411483D-01
MO Center= 4.0D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.969707 5 C s 72 47.400448 3 C s
104 -26.213147 4 C pz 75 -24.046018 3 C pz
43 18.922244 2 C s 102 18.383024 4 C px
133 -15.690048 5 C pz 132 -14.061152 5 C py
73 12.677157 3 C px 103 11.441367 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460739D-01
MO Center= 5.7D-02, -8.8D-02, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.407368 3 C s 101 -14.427307 4 C s
130 -14.458554 5 C s 159 13.333816 6 C s
43 -12.366046 2 C s 275 11.140695 10 C s
74 9.876652 3 C py 219 8.524053 8 C py
75 7.498852 3 C pz 104 -7.276452 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.518996D-01
MO Center= 4.7D-01, -7.3D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.718372 5 C s 72 22.532517 3 C s
104 -12.517588 4 C pz 75 -11.770044 3 C pz
132 -11.012320 5 C py 73 10.782426 3 C px
219 -10.066666 8 C py 43 9.845278 2 C s
133 -6.853497 5 C pz 306 6.812173 11 C py
Vector 87 Occ=0.000000D+00 E= 2.577268D-01
MO Center= 2.3D-01, 2.6D-01, 6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.871581 3 C s 130 -18.895058 5 C s
104 -11.947777 4 C pz 219 10.696774 8 C py
306 -8.542279 11 C py 101 -7.573652 4 C s
74 7.437589 3 C py 393 -5.883581 19 H s
102 4.921734 4 C px 73 4.767430 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617526D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.729582 2 C s 72 -44.283328 3 C s
159 -40.680840 6 C s 101 25.672383 4 C s
75 -20.382676 3 C pz 74 -16.209628 3 C py
161 -14.903820 6 C py 73 12.486484 3 C px
130 10.731482 5 C s 162 -10.765407 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670975D-01
MO Center= -3.5D-01, 1.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.054911 2 C s 159 -38.910642 6 C s
72 -25.571406 3 C s 75 -25.316999 3 C pz
101 22.267397 4 C s 132 -18.329812 5 C py
73 14.863838 3 C px 275 10.723751 10 C s
104 -9.873395 4 C pz 74 -9.290853 3 C py
Vector 90 Occ=0.000000D+00 E= 2.724107D-01
MO Center= -2.9D-01, 5.7D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.284908 3 C s 130 -15.509188 5 C s
43 -9.910559 2 C s 101 -7.460349 4 C s
275 7.459519 10 C s 133 -7.387836 5 C pz
307 7.099149 11 C pz 159 7.057089 6 C s
162 6.948281 6 C pz 74 5.554957 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771008D-01
MO Center= 7.5D-01, 6.9D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.554729 2 C s 159 -29.597441 6 C s
75 -22.897616 3 C pz 133 -16.225682 5 C pz
73 13.991700 3 C px 101 13.570761 4 C s
130 -13.236236 5 C s 104 -11.539246 4 C pz
131 10.125561 5 C px 72 -8.850802 3 C s
Vector 92 Occ=0.000000D+00 E= 2.873009D-01
MO Center= -1.7D-02, -2.7D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.625071 3 C s 130 -24.712582 5 C s
275 -17.650698 10 C s 104 -13.853357 4 C pz
219 -10.132219 8 C py 102 8.741753 4 C px
132 -7.931453 5 C py 75 -7.077637 3 C pz
133 -6.450084 5 C pz 307 6.183085 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901737D-01
MO Center= -1.7D-01, 3.4D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.951797 2 C s 130 -19.408497 5 C s
75 -15.010461 3 C pz 72 13.660100 3 C s
275 -13.405000 10 C s 132 -12.289098 5 C py
104 -11.858948 4 C pz 159 -10.448041 6 C s
73 9.219770 3 C px 102 7.492167 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935768D-01
MO Center= 1.2D-02, 7.4D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.575794 3 C pz 307 10.359210 11 C pz
220 -10.299565 8 C pz 72 10.238499 3 C s
219 -10.247740 8 C py 130 -8.828412 5 C s
133 -7.640004 5 C pz 73 6.115023 3 C px
162 5.940303 6 C pz 104 -5.765845 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045408D-01
MO Center= -4.6D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.273663 5 C s 43 -28.368991 2 C s
72 -26.556467 3 C s 104 25.596493 4 C pz
75 22.700150 3 C pz 132 21.368098 5 C py
159 16.679129 6 C s 102 -16.304207 4 C px
73 -13.567196 3 C px 46 9.587423 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135975D-01
MO Center= -3.1D-01, -1.3D+00, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.309353 3 C s 130 -12.082390 5 C s
43 -11.914054 2 C s 159 10.017229 6 C s
101 -8.450421 4 C s 74 7.275657 3 C py
275 5.614119 10 C s 161 4.927658 6 C py
160 -3.770791 6 C px 213 -3.708447 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231351D-01
MO Center= -4.9D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.915172 3 C s 130 -32.232511 5 C s
43 -21.902510 2 C s 159 20.222162 6 C s
101 -17.499630 4 C s 104 -14.624017 4 C pz
74 13.300359 3 C py 161 9.907668 6 C py
102 9.324814 4 C px 219 -6.586825 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291304D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.708229 3 C s 130 -32.290436 5 C s
43 17.629118 2 C s 104 -15.763878 4 C pz
75 -13.472928 3 C pz 133 -13.481158 5 C pz
74 12.581477 3 C py 102 9.912244 4 C px
73 8.290453 3 C px 131 8.002434 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388755D-01
MO Center= 4.0D-01, -2.7D-03, 9.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.103113 5 C s 72 -8.260061 3 C s
246 -6.031367 9 O s 132 5.769122 5 C py
161 -5.737221 6 C py 104 5.654691 4 C pz
343 -5.356751 14 H s 101 5.320030 4 C s
126 5.111869 5 C s 219 5.124857 8 C py
Vector 100 Occ=0.000000D+00 E= 3.487037D-01
MO Center= 4.3D-01, -3.8D-01, -7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.226286 2 C s 159 -16.901885 6 C s
72 -16.563072 3 C s 74 -13.517810 3 C py
219 -11.689631 8 C py 101 10.489980 4 C s
132 -10.528253 5 C py 306 9.719852 11 C py
75 -6.260109 3 C pz 103 5.745565 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575448D-01
MO Center= 6.1D-01, -2.4D-01, -4.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.465472 2 C s 72 -21.379524 3 C s
159 -18.432598 6 C s 75 -11.671826 3 C pz
103 -11.394565 4 C py 101 11.074250 4 C s
161 -10.230060 6 C py 246 -8.344586 9 O s
130 8.177615 5 C s 73 7.464783 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596462D-01
MO Center= -4.4D-01, 7.0D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.640182 3 C s 130 -22.610868 5 C s
159 21.486792 6 C s 43 -18.851089 2 C s
74 18.177115 3 C py 101 -15.866179 4 C s
306 -10.494406 11 C py 104 -8.186445 4 C pz
275 7.723488 10 C s 393 -6.638585 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634301D-01
MO Center= 1.2D-01, 1.0D-02, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.770418 2 C s 130 -12.223778 5 C s
104 -9.457686 4 C pz 132 -7.966163 5 C py
159 -7.650576 6 C s 75 -7.401635 3 C pz
102 6.188907 4 C px 72 5.752768 3 C s
103 5.393289 4 C py 188 -4.725995 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662592D-01
MO Center= -3.9D-02, 1.5D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.883565 2 C s 159 -20.417677 6 C s
75 -12.496416 3 C pz 162 -9.910535 6 C pz
104 -9.559931 4 C pz 72 -9.047884 3 C s
130 -8.241427 5 C s 101 8.199295 4 C s
73 7.844854 3 C px 161 -7.822827 6 C py
Vector 105 Occ=0.000000D+00 E= 3.810264D-01
MO Center= 9.3D-02, 1.3D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.842415 5 C s 72 21.573234 3 C s
43 10.467573 2 C s 104 -8.890841 4 C pz
132 -8.167057 5 C py 74 7.868965 3 C py
75 -7.485900 3 C pz 188 7.165176 7 O s
14 -5.972147 1 O s 102 5.951189 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864099D-01
MO Center= -2.8D-01, 2.2D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.513664 3 C s 130 -10.928606 5 C s
104 -5.772248 4 C pz 68 4.908415 3 C s
103 4.227427 4 C py 75 -3.745097 3 C pz
102 3.638512 4 C px 300 -3.448522 11 C s
275 -3.029989 10 C s 97 2.942534 4 C s
Vector 107 Occ=0.000000D+00 E= 3.925741D-01
MO Center= 3.1D-01, -3.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.636465 3 C s 159 23.133705 6 C s
43 -22.831158 2 C s 101 -16.080044 4 C s
130 -14.368660 5 C s 74 13.494366 3 C py
219 9.393590 8 C py 275 9.379290 10 C s
75 8.454765 3 C pz 306 -6.966829 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291730D-01
MO Center= -2.3D-01, -5.3D-01, 5.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.905796 5 C s 72 -12.171025 3 C s
75 11.890650 3 C pz 43 -10.575167 2 C s
104 8.179411 4 C pz 159 8.078515 6 C s
73 -7.265753 3 C px 133 6.612671 5 C pz
300 6.324601 11 C s 102 -5.348326 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382484D-01
MO Center= -2.2D-02, -7.9D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.960678 2 C s 159 -7.955734 6 C s
72 -6.558112 3 C s 75 -4.857100 3 C pz
306 -4.701513 11 C py 39 -4.609222 2 C s
300 4.398849 11 C s 219 3.811600 8 C py
188 3.705088 7 O s 101 3.498796 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478696D-01
MO Center= 3.1D-01, -2.3D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.762928 2 C s 159 -27.950104 6 C s
75 -20.783896 3 C pz 101 15.038149 4 C s
72 -13.482403 3 C s 73 12.285063 3 C px
74 -10.206568 3 C py 188 8.783128 7 O s
132 -8.602115 5 C py 133 -8.257408 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606629D-01
MO Center= 4.0D-02, 1.2D+00, 3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.046344 5 C s 72 -12.122397 3 C s
75 7.409409 3 C pz 104 5.762924 4 C pz
132 4.609330 5 C py 213 4.544664 8 C s
14 -4.441493 1 O s 73 -4.442116 3 C px
219 -4.337711 8 C py 275 -4.237908 10 C s
Vector 112 Occ=0.000000D+00 E= 4.663454D-01
MO Center= 8.0D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.477061 2 C s 300 6.788227 11 C s
159 -6.099777 6 C s 188 5.447512 7 O s
155 -5.389930 6 C s 97 -4.566757 4 C s
162 4.564553 6 C pz 213 -4.130134 8 C s
130 -3.775779 5 C s 75 -3.377818 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803642D-01
MO Center= -5.1D-01, 9.6D-01, 7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.732610 3 C s 43 -15.878774 2 C s
159 13.087127 6 C s 130 -10.362888 5 C s
39 -7.479841 2 C s 101 -7.145771 4 C s
14 5.413674 1 O s 126 5.253584 5 C s
188 -5.010453 7 O s 74 4.949938 3 C py
Vector 114 Occ=0.000000D+00 E= 4.841924D-01
MO Center= 1.3D-01, 6.1D-01, -2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.541628 2 C s 219 -4.357252 8 C py
300 4.253610 11 C s 126 4.089671 5 C s
97 -4.008221 4 C s 75 -3.971030 3 C pz
159 -3.617529 6 C s 271 -3.287259 10 C s
275 -3.141565 10 C s 101 3.108595 4 C s
Vector 115 Occ=0.000000D+00 E= 5.045213D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.629245 4 C s 75 12.459281 3 C pz
130 12.028511 5 C s 43 -9.778788 2 C s
126 -8.256156 5 C s 159 8.219325 6 C s
73 -7.881539 3 C px 132 7.315372 5 C py
300 6.965671 11 C s 72 -5.941863 3 C s
center of mass
--------------
x = 0.06243727 y = 0.06897589 z = 0.08844822
moments of inertia (a.u.)
------------------
2950.380961391382 383.320133822942 677.185671638382
383.320133822942 1630.440515865239 -892.895874746294
677.185671638382 -892.895874746294 2142.977288611015
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.629170 -2.678478 -2.678478 5.986127
1 0 1 0 -0.867867 -0.670159 -0.670159 0.472452
1 0 0 1 -1.522872 -1.918778 -1.918778 2.314684
2 2 0 0 -47.749201 -136.166813 -136.166813 224.584425
2 1 1 0 5.482613 98.692929 98.692929 -191.903244
2 1 0 1 -1.853665 181.282283 181.282283 -364.418231
2 0 2 0 -51.894427 -500.231516 -500.231516 948.568606
2 0 1 1 -6.293408 -239.302071 -239.302071 472.310733
2 0 0 2 -46.116089 -355.454761 -355.454761 664.793433
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.528330 5.172966 4.741613 0.000009 0.000005 0.000005
2 C -2.311509 2.942456 4.272251 0.000018 -0.000019 0.000008
3 C -0.986278 1.898442 2.058152 -0.000151 0.000008 -0.000101
4 C 0.161612 3.479889 0.281816 -0.000021 0.000022 -0.000027
5 C 1.398793 2.419609 -1.754043 0.000097 -0.000011 0.000077
6 C 1.528478 -0.200359 -2.076913 -0.000635 0.000018 -0.000382
7 O 2.843956 -1.230482 -4.048887 0.000048 0.000014 0.000002
8 C 0.336751 -1.809635 -0.330732 0.001780 -0.000026 0.000400
9 O 0.329136 -4.385278 -0.383495 -0.003118 0.000047 -0.000395
10 C 0.481223 -5.748124 -2.716775 0.001501 -0.000032 0.000118
11 C -0.886910 -0.710529 1.721398 0.000457 -0.000025 0.000287
12 H -3.140583 1.505756 5.550428 -0.000015 0.000008 -0.000002
13 H 0.074086 5.503389 0.533677 -0.000016 -0.000001 -0.000002
14 H 2.324552 3.617315 -3.134567 0.000028 -0.000009 0.000010
15 H 3.529091 0.105596 -5.074285 -0.000093 0.000006 -0.000053
16 H 0.021807 -7.688606 -2.227814 0.000210 -0.000036 0.000054
17 H 2.362027 -5.657366 -3.532637 -0.000055 0.000168 -0.000104
18 H -0.897244 -5.038522 -4.074907 -0.000120 -0.000136 0.000055
19 H -1.778661 -1.963246 3.070019 0.000073 -0.000000 0.000048
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.37 |
----------------------------------------
| WALL | 0.01 | 15.41 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 39 -535.49139767 -1.7D-06 0.00082 0.00013 0.00350 0.01280 2400.0
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 1.21163 0.00000
2 Stretch 2 3 1.47302 0.00000
3 Stretch 2 12 1.10814 0.00000
4 Stretch 3 4 1.39747 -0.00000
5 Stretch 3 11 1.39305 -0.00000
6 Stretch 4 5 1.37988 -0.00000
7 Stretch 4 13 1.08005 -0.00000
8 Stretch 5 6 1.39860 0.00000
9 Stretch 5 14 1.08415 0.00000
10 Stretch 6 7 1.36773 0.00001
11 Stretch 6 8 1.40597 0.00000
12 Stretch 7 15 0.96217 0.00000
13 Stretch 8 9 1.36326 -0.00000
14 Stretch 8 11 1.39171 0.00000
15 Stretch 9 10 1.43217 -0.00000
16 Stretch 10 16 1.08650 -0.00000
17 Stretch 10 17 1.08595 -0.00000
18 Stretch 10 18 1.09070 -0.00000
19 Stretch 11 19 1.08233 -0.00000
20 Bend 1 2 3 124.99524 -0.00000
21 Bend 1 2 12 120.38052 -0.00000
22 Bend 2 3 4 121.15554 0.00000
23 Bend 2 3 11 119.43456 -0.00000
24 Bend 3 2 12 114.62423 0.00001
25 Bend 3 4 5 119.20225 -0.00001
26 Bend 3 4 13 119.47651 -0.00000
27 Bend 3 11 8 122.11129 0.00001
28 Bend 3 11 19 120.41133 -0.00000
29 Bend 4 3 11 119.40899 0.00000
30 Bend 4 5 6 121.44845 0.00001
31 Bend 4 5 14 120.18379 0.00000
32 Bend 5 4 13 121.32013 0.00001
33 Bend 5 6 7 120.88166 -0.00002
34 Bend 5 6 8 119.87623 -0.00000
35 Bend 6 5 14 118.36107 -0.00001
36 Bend 6 7 15 109.21964 -0.00001
37 Bend 6 8 9 126.40091 0.00006
38 Bend 6 8 11 117.92999 -0.00001
39 Bend 7 6 8 119.23036 0.00002
40 Bend 8 9 10 121.39564 0.00007
41 Bend 8 11 19 117.47724 -0.00000
42 Bend 9 8 11 115.62225 -0.00005
43 Bend 9 10 16 104.95323 -0.00002
44 Bend 9 10 17 111.83815 -0.00000
45 Bend 9 10 18 110.92425 0.00002
46 Bend 16 10 17 109.97140 -0.00000
47 Bend 16 10 18 109.42992 0.00001
48 Bend 17 10 18 109.61882 -0.00001
49 Torsion 1 2 3 4 0.16177 0.00000
50 Torsion 1 2 3 11 -179.48872 -0.00001
51 Torsion 2 3 4 5 179.52538 -0.00001
52 Torsion 2 3 4 13 -0.09476 -0.00001
53 Torsion 2 3 11 8 -179.98122 -0.00000
54 Torsion 2 3 11 19 0.15937 -0.00000
55 Torsion 3 4 5 6 -0.00871 0.00002
56 Torsion 3 4 5 14 -179.05228 -0.00001
57 Torsion 3 11 8 6 0.91740 0.00000
58 Torsion 3 11 8 9 178.58862 0.00007
59 Torsion 4 3 2 12 -179.81147 0.00000
60 Torsion 4 3 11 8 0.36212 -0.00002
61 Torsion 4 3 11 19 -179.49729 -0.00002
62 Torsion 4 5 6 7 -177.42898 -0.00006
63 Torsion 4 5 6 8 1.31441 -0.00004
64 Torsion 5 4 3 11 -0.82404 0.00001
65 Torsion 5 6 7 15 -1.77036 -0.00004
66 Torsion 5 6 8 9 -179.12308 -0.00005
67 Torsion 5 6 8 11 -1.73206 0.00003
68 Torsion 6 5 4 13 179.60419 0.00002
69 Torsion 6 8 9 10 -29.83902 0.00082
70 Torsion 6 8 11 19 -179.21926 -0.00000
71 Torsion 7 6 5 14 1.63150 -0.00003
72 Torsion 7 6 8 9 -0.35890 -0.00003
73 Torsion 7 6 8 11 177.03212 0.00005
74 Torsion 8 6 5 14 -179.62511 -0.00001
75 Torsion 8 6 7 15 179.47824 -0.00006
76 Torsion 8 9 10 16 -167.86742 -0.00022
77 Torsion 8 9 10 17 72.93113 -0.00020
78 Torsion 8 9 10 18 -49.78521 -0.00021
79 Torsion 9 8 11 19 -1.54805 0.00007
80 Torsion 10 9 8 11 152.71742 0.00074
81 Torsion 11 3 2 12 0.53804 -0.00001
82 Torsion 11 3 4 13 179.55582 0.00001
83 Torsion 13 4 5 14 0.56062 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.0D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29249E-07
Largest S eigenvalue : 8.44413E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.55D-06 6.03D-06 8.44D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2097.1
Time prior to 1st pass: 2097.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913901823 -1.12D+03 4.15D-05 5.08D-05 2102.0
d= 0,ls=0.0,diis 2 -535.4913992556 -9.07D-06 2.82D-06 3.96D-07 2107.0
d= 0,ls=0.0,diis 3 -535.4913993413 -8.57D-08 8.55D-07 1.06D-07 2112.0
Total DFT energy = -535.491399341326
One electron energy = -1881.100230398566
Coulomb energy = 836.464018872964
Exchange-Corr. energy = -72.238175977478
Nuclear repulsion energy = 581.382988161754
Numeric. integr. density = 79.999990538102
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019334D+01
MO Center= -2.8D-01, 1.3D+00, 7.1D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.436134 3 C s 88 -0.357290 4 C s
60 0.349264 3 C s 89 -0.286175 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097659D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467087 7 O s 184 0.319974 7 O s
238 0.182343 9 O s 176 -0.158508 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070957D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469823 9 O s 242 0.325518 9 O s
180 -0.200672 7 O s 184 -0.163127 7 O s
213 0.158571 8 C s 234 -0.158653 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046836D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483228 1 O s 10 0.315306 1 O s
35 0.215125 2 C s 2 -0.164867 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780780D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221782 3 C s 296 0.216799 11 C s
93 0.209623 4 C s 122 0.198399 5 C s
151 0.173769 6 C s 209 0.172676 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804445D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260080 8 C s 93 0.236884 4 C s
122 0.202763 5 C s 267 0.192530 10 C s
296 -0.177702 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783965D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270842 3 C s 151 -0.249861 6 C s
122 -0.210231 5 C s 296 0.175650 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111447D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332572 10 C s 93 -0.170190 4 C s
151 0.156753 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672202D-01
MO Center= 6.9D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218270 11 C s 35 0.201514 2 C s
151 0.174408 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445779D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229579 4 C s 35 -0.188934 2 C s
122 -0.188143 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805171D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223936 2 C s 209 0.171753 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745848D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194329 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343008D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121611 9 O py 38 0.120320 2 C pz
321 0.111036 12 H s 96 -0.109504 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088057D-01
MO Center= -1.4D-02, -5.1D-01, 6.4D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163241 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911706D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192218 3 C s 130 -0.154805 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815261D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181256 9 O px 268 0.180367 10 C px
243 0.156718 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594771D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139212 6 C s 299 0.137860 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501974D-01
MO Center= -1.2D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127129 7 O py 8 0.119067 1 O py
298 0.119645 11 C py 10 0.115412 1 O s
391 -0.115625 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449556D-01
MO Center= 4.6D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140389 10 C py 268 0.127085 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342782D-01
MO Center= 4.7D-01, -3.6D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192609 7 O px 185 0.168411 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216422D-01
MO Center= -7.9D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190928 1 O py 72 -0.179067 3 C s
182 -0.164065 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065998D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219215 1 O px 36 0.188366 2 C px
11 0.182056 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957929D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194277 7 O py 186 0.160052 7 O py
96 -0.150968 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857569D-01
MO Center= 6.9D-03, 2.2D-01, 1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183323 4 C py 66 -0.154297 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702985D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146493 7 O px 185 0.136101 7 O px
239 -0.132096 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437621D-01
MO Center= 1.2D-01, -6.2D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188505 9 O pz 245 0.174768 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.264711D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252841 9 O px 243 0.238963 9 O px
235 0.174143 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661291D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188952 5 C px 297 -0.178723 11 C px
127 0.167373 5 C px 301 -0.156345 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620372D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325200 1 O pz 13 0.302911 1 O pz
5 0.225170 1 O pz 43 0.204780 2 C s
7 -0.179733 1 O px 11 -0.167536 1 O px
322 -0.164590 12 H s
Vector 40 Occ=2.000000D+00 E=-2.359129D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207373 9 O px 243 0.203628 9 O px
210 -0.162142 8 C px 214 -0.157493 8 C px
Vector 41 Occ=0.000000D+00 E=-6.740750D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274333 2 C px 156 0.208483 6 C px
11 -0.201599 1 O px 36 0.202388 2 C px
102 -0.188350 4 C px 7 -0.186200 1 O px
73 0.184792 3 C px 42 0.167064 2 C pz
152 0.156431 6 C px 158 0.153500 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.007763D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.530681 8 C py 305 -0.477106 11 C px
275 0.468731 10 C s 131 -0.429188 5 C px
220 0.427488 8 C pz 102 0.339942 4 C px
218 0.341625 8 C px 307 -0.315545 11 C pz
133 -0.302112 5 C pz 127 -0.280375 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471828D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718426 14 H s 275 -1.551754 10 C s
43 -1.094414 2 C s 353 1.088878 15 H s
133 1.073396 5 C pz 75 0.909556 3 C pz
131 -0.779728 5 C px 219 -0.695400 8 C py
383 0.573721 18 H s 132 -0.567568 5 C py
Vector 44 Occ=0.000000D+00 E=-3.144884D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.218196 10 C s 43 1.843646 2 C s
393 -1.614379 19 H s 383 -1.487504 18 H s
363 -1.387130 16 H s 130 -1.379753 5 C s
343 1.125212 14 H s 75 -1.075454 3 C pz
306 -1.052462 11 C py 307 1.047663 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.504840D-03
MO Center= -3.4D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.507971 3 C s 343 -2.391911 14 H s
43 2.347937 2 C s 133 -2.060418 5 C pz
393 -1.998229 19 H s 323 -1.956989 12 H s
75 -1.690822 3 C pz 130 -1.416830 5 C s
306 -1.378120 11 C py 131 1.353812 5 C px
Vector 46 Occ=0.000000D+00 E= 1.492683D-02
MO Center= -4.8D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.257932 5 C s 275 2.231537 10 C s
333 -2.210700 13 H s 393 2.088061 19 H s
43 -1.897229 2 C s 343 -1.676217 14 H s
72 -1.628269 3 C s 306 1.560609 11 C py
103 1.476380 4 C py 383 -1.242251 18 H s
Vector 47 Occ=0.000000D+00 E= 2.314100D-02
MO Center= -1.4D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.492081 3 C s 130 -2.401595 5 C s
383 -2.383757 18 H s 363 2.170183 16 H s
275 -1.724056 10 C s 373 1.545353 17 H s
219 -1.220409 8 C py 75 -1.151425 3 C pz
102 0.952564 4 C px 104 -0.896827 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730996D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.531559 3 C s 130 -5.308607 5 C s
323 2.874382 12 H s 43 -2.451708 2 C s
104 -2.461324 4 C pz 101 -2.187913 4 C s
162 1.826622 6 C pz 393 -1.795907 19 H s
74 1.420376 3 C py 159 1.403844 6 C s
Vector 49 Occ=0.000000D+00 E= 2.923379D-02
MO Center= 1.7D-01, -9.0D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.092859 5 C s 43 2.981105 2 C s
363 2.969684 16 H s 333 -2.717438 13 H s
103 2.696053 4 C py 275 2.611071 10 C s
159 -2.325881 6 C s 277 1.920729 10 C py
393 1.828339 19 H s 373 -1.786636 17 H s
Vector 50 Occ=0.000000D+00 E= 3.753420D-02
MO Center= -5.6D-02, -6.6D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.196191 2 C s 159 -2.385091 6 C s
383 2.362893 18 H s 75 -2.028394 3 C pz
373 -1.990360 17 H s 333 -1.756365 13 H s
72 -1.536513 3 C s 101 1.471444 4 C s
132 -1.246397 5 C py 103 1.228859 4 C py
Vector 51 Occ=0.000000D+00 E= 4.841815D-02
MO Center= -8.3D-02, -2.2D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.099895 3 C s 343 -3.597881 14 H s
393 -3.440503 19 H s 130 -3.267669 5 C s
363 3.185858 16 H s 373 -2.767968 17 H s
333 2.722377 13 H s 133 -2.451943 5 C pz
307 2.104685 11 C pz 103 -2.029207 4 C py
Vector 52 Occ=0.000000D+00 E= 5.666614D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.092595 14 H s 333 -4.238544 13 H s
132 -3.712044 5 C py 219 -3.013026 8 C py
101 2.734243 4 C s 103 2.722801 4 C py
393 -2.719380 19 H s 323 2.659592 12 H s
74 -2.213459 3 C py 353 -2.168120 15 H s
Vector 53 Occ=0.000000D+00 E= 6.016759D-02
MO Center= -8.3D-03, 3.6D-01, 9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.870460 3 C s 130 -4.555758 5 C s
343 3.193473 14 H s 393 -2.969470 19 H s
333 -2.395880 13 H s 104 -2.377598 4 C pz
323 2.229284 12 H s 73 2.163353 3 C px
373 2.024959 17 H s 103 2.014687 4 C py
Vector 54 Occ=0.000000D+00 E= 6.680791D-02
MO Center= 5.3D-01, -6.8D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.273878 3 C s 43 -8.121151 2 C s
130 -6.174841 5 C s 101 -5.797654 4 C s
159 5.721238 6 C s 74 3.615260 3 C py
161 2.410318 6 C py 275 2.233205 10 C s
73 -1.967663 3 C px 46 1.839125 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.114287D-02
MO Center= -8.2D-01, 4.8D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.609766 3 C s 130 -8.496973 5 C s
101 -3.532749 4 C s 43 -3.263143 2 C s
104 -2.856953 4 C pz 75 -2.743808 3 C pz
159 2.425453 6 C s 307 2.373720 11 C pz
393 -2.330023 19 H s 102 2.234047 4 C px
Vector 56 Occ=0.000000D+00 E= 8.434835D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.051136 2 C s 75 -10.935977 3 C pz
159 -9.424881 6 C s 133 -8.516794 5 C pz
73 6.927307 3 C px 101 6.116479 4 C s
343 -5.641945 14 H s 131 5.509232 5 C px
130 -4.975533 5 C s 161 -4.400718 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663857D-02
MO Center= -5.8D-02, 9.9D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.944133 2 C s 159 -8.980509 6 C s
101 6.542429 4 C s 75 -5.615529 3 C pz
72 -4.744122 3 C s 74 -3.991009 3 C py
333 -3.934102 13 H s 132 -3.901813 5 C py
133 -3.525475 5 C pz 73 3.012669 3 C px
Vector 58 Occ=0.000000D+00 E= 9.589612D-02
MO Center= -2.7D-01, -8.9D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.855854 2 C s 219 6.616460 8 C py
306 -4.287804 11 C py 275 3.981376 10 C s
75 -3.749385 3 C pz 373 3.573202 17 H s
133 -3.447550 5 C pz 383 -3.232980 18 H s
393 -3.213530 19 H s 130 -2.967171 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010644D-01
MO Center= 3.7D-01, -4.0D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.547523 2 C s 219 5.187335 8 C py
159 -3.296909 6 C s 306 -3.021355 11 C py
275 2.993320 10 C s 131 2.892977 5 C px
160 -2.827165 6 C px 343 -2.830218 14 H s
133 -2.532393 5 C pz 75 -2.295720 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054776D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.134067 2 C s 75 -9.510620 3 C pz
159 -9.171075 6 C s 133 -7.449127 5 C pz
275 -7.443876 10 C s 393 -6.524495 19 H s
130 -6.209216 5 C s 73 5.742496 3 C px
162 5.175216 6 C pz 101 5.096803 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122908D-01
MO Center= 5.9D-01, 1.1D+00, -7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.976967 2 C s 72 -13.644120 3 C s
159 -12.559479 6 C s 132 -6.244415 5 C py
343 5.798426 14 H s 101 5.482593 4 C s
46 -4.675730 2 C pz 75 -4.569810 3 C pz
74 -4.291431 3 C py 161 -4.037232 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142554D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.833352 3 C s 275 8.845322 10 C s
307 6.266631 11 C pz 393 -6.225135 19 H s
130 -5.394857 5 C s 306 -4.789343 11 C py
305 -4.403642 11 C px 323 -3.773986 12 H s
75 -3.400006 3 C pz 74 2.996726 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188588D-01
MO Center= 4.0D-01, 5.9D-01, -7.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.201548 3 C s 130 -10.409188 5 C s
159 7.531057 6 C s 275 6.755652 10 C s
43 -6.307000 2 C s 101 -5.799273 4 C s
74 5.614709 3 C py 104 -3.885909 4 C pz
103 3.513984 4 C py 343 -3.365266 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260421D-01
MO Center= 9.6D-03, -1.7D+00, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.049844 3 C s 43 -14.497747 2 C s
130 -14.560247 5 C s 275 -12.339202 10 C s
159 11.968669 6 C s 219 -8.540488 8 C py
101 -7.267104 4 C s 162 5.836003 6 C pz
74 5.595282 3 C py 307 4.945159 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280383D-01
MO Center= -2.9D-01, -8.7D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.974896 2 C s 159 -9.552195 6 C s
72 -6.833377 3 C s 275 -5.410052 10 C s
101 5.238725 4 C s 75 -4.727636 3 C pz
219 4.406979 8 C py 73 4.215621 3 C px
306 -4.193481 11 C py 161 -3.838837 6 C py
Vector 66 Occ=0.000000D+00 E= 1.315028D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.731626 3 C s 130 -6.463947 5 C s
43 4.651922 2 C s 323 -3.964102 12 H s
104 -3.794221 4 C pz 363 3.415069 16 H s
219 3.301252 8 C py 74 3.247557 3 C py
277 2.842045 10 C py 131 2.687611 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395889D-01
MO Center= -5.6D-02, -8.9D-01, 5.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.294004 16 H s 277 3.988336 10 C py
373 -3.449833 17 H s 275 2.911984 10 C s
305 -2.439018 11 C px 306 2.338474 11 C py
43 -2.309496 2 C s 162 2.110544 6 C pz
74 -2.053668 3 C py 383 -2.004813 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405780D-01
MO Center= -5.4D-01, -4.9D-01, 5.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.648824 3 C s 43 -13.177174 2 C s
159 11.741908 6 C s 101 -7.364788 4 C s
74 6.665182 3 C py 130 -6.330747 5 C s
75 5.562413 3 C pz 46 5.272199 2 C pz
161 4.286686 6 C py 220 4.261930 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.454988D-01
MO Center= -5.1D-01, 3.2D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.111158 2 C s 159 -10.488820 6 C s
132 -8.342453 5 C py 73 7.822230 3 C px
104 -7.600252 4 C pz 75 -7.319899 3 C pz
130 -7.231023 5 C s 46 -6.843441 2 C pz
323 6.139573 12 H s 101 6.070708 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492195D-01
MO Center= -2.9D-01, 2.3D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.786585 3 C s 130 -6.679798 5 C s
104 -5.529161 4 C pz 275 -4.974713 10 C s
323 4.943127 12 H s 103 -4.752199 4 C py
101 -4.627734 4 C s 159 4.506730 6 C s
102 4.175225 4 C px 393 -3.847598 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504888D-01
MO Center= 4.9D-01, 1.3D+00, -6.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.317868 2 C s 159 -9.517779 6 C s
103 8.897530 4 C py 333 -8.654285 13 H s
132 -8.593847 5 C py 75 -7.884007 3 C pz
101 7.546385 4 C s 130 -6.654947 5 C s
102 5.898084 4 C px 343 5.696911 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601561D-01
MO Center= 4.1D-02, 5.3D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.381889 14 H s 132 -7.187787 5 C py
72 -5.999374 3 C s 162 -5.797892 6 C pz
133 5.665134 5 C pz 220 4.529069 8 C pz
103 4.438847 4 C py 333 -3.770744 13 H s
43 3.426536 2 C s 353 -3.030895 15 H s
Vector 73 Occ=0.000000D+00 E= 1.639356D-01
MO Center= 5.0D-01, -1.1D-01, 5.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -17.284623 3 C s 43 16.954531 2 C s
159 -14.179536 6 C s 101 10.621825 4 C s
75 -10.436108 3 C pz 130 8.054463 5 C s
74 -5.460720 3 C py 133 -4.825149 5 C pz
219 -4.263969 8 C py 44 3.933352 2 C px
Vector 74 Occ=0.000000D+00 E= 1.642146D-01
MO Center= -4.7D-01, -1.1D+00, 5.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.677727 3 C s 130 -23.994986 5 C s
104 -11.016897 4 C pz 101 -9.902337 4 C s
393 -9.382853 19 H s 74 9.195557 3 C py
43 -7.857893 2 C s 159 7.595394 6 C s
102 7.199545 4 C px 323 5.843436 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708411D-01
MO Center= 3.5D-01, -5.7D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.890872 3 C s 103 5.197083 4 C py
130 -4.952923 5 C s 43 -4.520473 2 C s
333 -4.366951 13 H s 306 3.854902 11 C py
343 3.511018 14 H s 307 3.370844 11 C pz
132 -3.157802 5 C py 45 2.932846 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809668D-01
MO Center= -4.4D-01, 5.5D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.220550 2 C s 130 -9.767018 5 C s
72 7.052011 3 C s 75 -6.791338 3 C pz
133 -6.223773 5 C pz 102 6.076409 4 C px
333 5.730196 13 H s 104 -5.192081 4 C pz
159 -5.189593 6 C s 103 -4.824848 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824165D-01
MO Center= 5.2D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.429803 5 C s 43 -18.214836 2 C s
104 14.801724 4 C pz 72 -13.744370 3 C s
75 11.987893 3 C pz 159 9.794679 6 C s
132 8.403387 5 C py 73 -7.728771 3 C px
102 -7.506765 4 C px 131 -6.434690 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928037D-01
MO Center= 1.7D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.865571 2 C s 72 -17.143817 3 C s
159 -15.154501 6 C s 101 9.059164 4 C s
46 -6.052339 2 C pz 73 5.434408 3 C px
131 5.053808 5 C px 74 -4.574702 3 C py
104 -4.592445 4 C pz 130 4.300467 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977788D-01
MO Center= -8.3D-02, -1.9D-02, 9.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.560305 2 C s 75 -10.617360 3 C pz
159 -10.587012 6 C s 73 10.149611 3 C px
130 -10.163512 5 C s 161 -7.968626 6 C py
131 7.454538 5 C px 306 -6.584914 11 C py
133 -6.444326 5 C pz 104 -5.661817 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024196D-01
MO Center= 2.5D-01, 9.5D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.484320 3 C s 130 -37.552283 5 C s
104 -16.978154 4 C pz 101 -13.928911 4 C s
74 11.092091 3 C py 102 9.891548 4 C px
159 9.824454 6 C s 43 -7.961508 2 C s
161 6.694674 6 C py 75 -5.686167 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072619D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.545927 3 C s 130 -31.592555 5 C s
133 -14.388686 5 C pz 219 13.573264 8 C py
74 12.650597 3 C py 75 -12.684372 3 C pz
162 10.516315 6 C pz 104 -10.388168 4 C pz
101 -9.945946 4 C s 275 9.349313 10 C s
Vector 82 Occ=0.000000D+00 E= 2.241294D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.187075 2 C s 159 -16.323063 6 C s
72 -11.716577 3 C s 132 -10.018149 5 C py
219 -8.600858 8 C py 104 -8.435844 4 C pz
46 -7.572014 2 C pz 162 6.173265 6 C pz
101 6.006159 4 C s 102 5.760322 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350175D-01
MO Center= 4.2D-01, -4.2D-01, 3.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.384881 3 C s 219 -12.568623 8 C py
275 -11.536526 10 C s 130 -9.091262 5 C s
73 6.946100 3 C px 220 -5.770963 8 C pz
104 -5.052946 4 C pz 75 -4.824083 3 C pz
213 4.423916 8 C s 217 4.305004 8 C s
Vector 84 Occ=0.000000D+00 E= 2.410917D-01
MO Center= 3.8D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.069840 5 C s 72 47.502032 3 C s
104 -26.257255 4 C pz 75 -24.061889 3 C pz
43 18.878687 2 C s 102 18.426157 4 C px
133 -15.703197 5 C pz 132 -14.079503 5 C py
73 12.683864 3 C px 103 11.441572 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461100D-01
MO Center= 5.9D-02, -9.0D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.330161 3 C s 130 -14.510304 5 C s
101 -14.415286 4 C s 159 13.260466 6 C s
43 -12.264180 2 C s 275 11.199239 10 C s
74 9.846835 3 C py 219 8.505408 8 C py
75 7.482419 3 C pz 104 -7.309860 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519448D-01
MO Center= 4.7D-01, -6.5D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.343793 5 C s 72 -22.120533 3 C s
104 12.340018 4 C pz 75 11.758831 3 C pz
132 10.955468 5 C py 73 -10.800378 3 C px
219 10.171822 8 C py 43 -9.888877 2 C s
306 -6.904979 11 C py 133 6.860516 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.576864D-01
MO Center= 2.3D-01, 2.6D-01, 6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.879227 3 C s 130 -18.757493 5 C s
104 -11.814927 4 C pz 219 10.688446 8 C py
306 -8.500073 11 C py 101 -7.615695 4 C s
74 7.459749 3 C py 393 -5.879715 19 H s
102 4.841963 4 C px 73 4.709461 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617296D-01
MO Center= 1.6D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.936393 2 C s 72 -44.278664 3 C s
159 -40.866691 6 C s 101 25.756138 4 C s
75 -20.497966 3 C pz 74 -16.235863 3 C py
161 -14.980371 6 C py 73 12.560315 3 C px
130 10.739847 5 C s 162 -10.706810 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670921D-01
MO Center= -3.5D-01, 1.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.690271 2 C s 159 -38.708948 6 C s
72 -25.539690 3 C s 75 -25.110072 3 C pz
101 22.214897 4 C s 132 -18.286712 5 C py
73 14.754221 3 C px 275 10.692660 10 C s
104 -9.744108 4 C pz 74 -9.275098 3 C py
Vector 90 Occ=0.000000D+00 E= 2.723993D-01
MO Center= -2.9D-01, 5.6D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.188019 3 C s 130 -15.265199 5 C s
43 -10.309409 2 C s 101 -7.543855 4 C s
275 7.505272 10 C s 159 7.320647 6 C s
133 -7.277739 5 C pz 307 7.122430 11 C pz
162 7.045698 6 C pz 74 5.592144 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771201D-01
MO Center= 7.5D-01, 7.3D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.700434 2 C s 159 -29.682047 6 C s
75 -23.055877 3 C pz 133 -16.356709 5 C pz
73 14.102228 3 C px 101 13.583258 4 C s
130 -13.488016 5 C s 104 -11.723946 4 C pz
131 10.197403 5 C px 161 -8.813422 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872694D-01
MO Center= -2.2D-02, -2.8D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.814663 3 C s 130 -24.999346 5 C s
275 -17.655089 10 C s 104 -14.014335 4 C pz
219 -10.102283 8 C py 102 8.841689 4 C px
132 -8.060630 5 C py 75 -7.186801 3 C pz
133 -6.448593 5 C pz 307 6.248932 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901749D-01
MO Center= -1.7D-01, 3.5D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.950744 2 C s 130 -19.437982 5 C s
75 -15.046253 3 C pz 72 13.708623 3 C s
275 -13.393256 10 C s 132 -12.305111 5 C py
104 -11.914048 4 C pz 159 -10.454675 6 C s
73 9.252983 3 C px 102 7.525929 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935202D-01
MO Center= 4.5D-03, 7.5D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.342745 3 C pz 307 10.309334 11 C pz
219 -10.219899 8 C py 220 -10.214040 8 C pz
72 10.107131 3 C s 130 -8.553310 5 C s
133 -7.538996 5 C pz 73 5.979191 3 C px
162 5.934492 6 C pz 104 -5.612288 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045307D-01
MO Center= -4.2D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.326121 5 C s 43 -28.474647 2 C s
72 -26.559386 3 C s 104 25.650825 4 C pz
75 22.765735 3 C pz 132 21.404768 5 C py
159 16.743787 6 C s 102 -16.342226 4 C px
73 -13.624842 3 C px 46 9.603011 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135720D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.324113 3 C s 130 -12.193891 5 C s
43 -11.810758 2 C s 159 9.967249 6 C s
101 -8.418618 4 C s 74 7.264900 3 C py
275 5.613049 10 C s 161 4.937930 6 C py
160 -3.773251 6 C px 213 -3.690652 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231167D-01
MO Center= -5.2D-02, -4.5D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.874050 3 C s 130 -32.306142 5 C s
43 -21.823307 2 C s 159 20.198391 6 C s
101 -17.491465 4 C s 104 -14.634600 4 C pz
74 13.328469 3 C py 161 9.891633 6 C py
102 9.325440 4 C px 219 -6.574122 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290449D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.740409 3 C s 130 -32.260081 5 C s
43 17.434035 2 C s 104 -15.733809 4 C pz
75 -13.378179 3 C pz 133 -13.424913 5 C pz
74 12.627529 3 C py 102 9.894080 4 C px
73 8.237768 3 C px 131 7.980158 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388861D-01
MO Center= 4.0D-01, -5.8D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.891488 5 C s 72 -7.982226 3 C s
246 -6.016373 9 O s 132 5.747121 5 C py
161 -5.724253 6 C py 104 5.535336 4 C pz
343 -5.368019 14 H s 101 5.250250 4 C s
219 5.128839 8 C py 126 5.097610 5 C s
Vector 100 Occ=0.000000D+00 E= 3.486209D-01
MO Center= 4.4D-01, -3.8D-01, -7.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.289445 2 C s 159 -16.991835 6 C s
72 -16.632132 3 C s 74 -13.541815 3 C py
219 -11.689921 8 C py 132 -10.564412 5 C py
101 10.496409 4 C s 306 9.700049 11 C py
75 -6.277886 3 C pz 103 5.716747 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575821D-01
MO Center= 6.0D-01, -2.3D-01, -3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.740834 2 C s 72 -20.193602 3 C s
159 -17.720460 6 C s 103 -11.636334 4 C py
75 -11.480562 3 C pz 101 10.562836 4 C s
161 -10.130231 6 C py 246 -8.387182 9 O s
130 7.710516 5 C s 393 -7.469866 19 H s
Vector 102 Occ=0.000000D+00 E= 3.596064D-01
MO Center= -4.4D-01, 8.2D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.060440 3 C s 130 -22.949350 5 C s
159 21.777369 6 C s 43 -19.118344 2 C s
74 18.292510 3 C py 101 -16.062438 4 C s
306 -10.293391 11 C py 104 -8.275491 4 C pz
275 7.796924 10 C s 393 -6.420028 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634196D-01
MO Center= 1.2D-01, -4.2D-04, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.110780 2 C s 130 -12.089760 5 C s
104 -9.475152 4 C pz 132 -7.962244 5 C py
159 -7.939038 6 C s 75 -7.573868 3 C pz
102 6.192723 4 C px 72 5.423413 3 C s
103 5.279579 4 C py 188 -4.667804 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662770D-01
MO Center= -4.2D-02, 1.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.816677 2 C s 159 -20.398292 6 C s
75 -12.450944 3 C pz 162 -9.875273 6 C pz
104 -9.527129 4 C pz 72 -9.044076 3 C s
101 8.198987 4 C s 130 -8.167714 5 C s
73 7.817794 3 C px 161 -7.825102 6 C py
Vector 105 Occ=0.000000D+00 E= 3.810910D-01
MO Center= 9.3D-02, 1.2D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.937112 5 C s 72 21.696619 3 C s
43 10.450595 2 C s 104 -8.958405 4 C pz
132 -8.190161 5 C py 74 7.872903 3 C py
75 -7.525346 3 C pz 188 7.190704 7 O s
14 -5.960397 1 O s 102 5.985667 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864304D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.105040 3 C s 130 -10.681679 5 C s
104 -5.691324 4 C pz 68 4.889433 3 C s
103 4.151828 4 C py 75 -3.756338 3 C pz
102 3.586960 4 C px 300 -3.412938 11 C s
275 -3.062045 10 C s 97 2.934408 4 C s
Vector 107 Occ=0.000000D+00 E= 3.926825D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.626664 3 C s 159 23.223718 6 C s
43 -22.931771 2 C s 101 -16.132277 4 C s
130 -14.386296 5 C s 74 13.511896 3 C py
219 9.416952 8 C py 275 9.424910 10 C s
75 8.479899 3 C pz 306 -6.972035 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291310D-01
MO Center= -2.3D-01, -5.4D-01, -4.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.922007 5 C s 72 -12.133002 3 C s
75 11.925771 3 C pz 43 -10.684953 2 C s
104 8.208697 4 C pz 159 8.134875 6 C s
73 -7.291867 3 C px 133 6.631465 5 C pz
300 6.275341 11 C s 102 -5.369017 4 C px
Vector 109 Occ=0.000000D+00 E= 4.383958D-01
MO Center= -2.6D-02, -8.0D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.738847 2 C s 159 -7.774739 6 C s
72 -6.566668 3 C s 306 -4.745561 11 C py
75 -4.648536 3 C pz 39 -4.608093 2 C s
300 4.503754 11 C s 219 3.805615 8 C py
188 3.664850 7 O s 101 3.418267 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479626D-01
MO Center= 3.1D-01, -2.1D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.961506 2 C s 159 -28.094207 6 C s
75 -20.861250 3 C pz 101 15.137192 4 C s
72 -13.545149 3 C s 73 12.350579 3 C px
74 -10.213085 3 C py 188 8.842790 7 O s
132 -8.666975 5 C py 133 -8.314841 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606422D-01
MO Center= 4.3D-02, 1.2D+00, 2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.074006 5 C s 72 -11.947232 3 C s
75 7.565264 3 C pz 104 5.809577 4 C pz
132 4.698259 5 C py 213 4.603195 8 C s
73 -4.545867 3 C px 14 -4.450226 1 O s
43 -4.465997 2 C s 219 -4.272272 8 C py
Vector 112 Occ=0.000000D+00 E= 4.663108D-01
MO Center= 7.8D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.360711 2 C s 300 6.831069 11 C s
159 -6.034118 6 C s 188 5.390714 7 O s
155 -5.345531 6 C s 97 -4.542134 4 C s
162 4.539049 6 C pz 213 -4.086509 8 C s
130 -3.476145 5 C s 75 -3.232712 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802972D-01
MO Center= -5.1D-01, 9.6D-01, 7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.767745 3 C s 43 -15.853162 2 C s
159 13.094107 6 C s 130 -10.466335 5 C s
39 -7.466559 2 C s 101 -7.178128 4 C s
14 5.406620 1 O s 126 5.266291 5 C s
74 4.989555 3 C py 188 -4.983668 7 O s
Vector 114 Occ=0.000000D+00 E= 4.842470D-01
MO Center= 1.3D-01, 6.2D-01, -2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.386452 2 C s 219 -4.353573 8 C py
300 4.236224 11 C s 126 4.111909 5 C s
97 -3.987413 4 C s 75 -3.922724 3 C pz
159 -3.485872 6 C s 271 -3.322104 10 C s
275 -3.116581 10 C s 101 3.035483 4 C s
Vector 115 Occ=0.000000D+00 E= 5.044732D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.616213 4 C s 75 12.452878 3 C pz
130 12.039069 5 C s 43 -9.757396 2 C s
126 -8.254687 5 C s 159 8.191473 6 C s
73 -7.883972 3 C px 132 7.307241 5 C py
300 6.966164 11 C s 72 -5.992644 3 C s
center of mass
--------------
x = 0.06280599 y = 0.06897834 z = 0.08835793
moments of inertia (a.u.)
------------------
2949.996643186445 383.312792711678 677.293080718194
383.312792711678 1630.466489725628 -892.725527285977
677.293080718194 -892.725527285977 2143.286596484960
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.629907 -2.691118 -2.691118 6.012144
1 0 1 0 -0.867473 -0.670057 -0.670057 0.472640
1 0 0 1 -1.522337 -1.915389 -1.915389 2.308442
2 2 0 0 -47.739039 -136.263899 -136.263899 224.788760
2 1 1 0 5.489768 98.679370 98.679370 -191.868973
2 1 0 1 -1.857819 181.305300 181.305300 -364.468418
2 0 2 0 -51.895661 -500.220781 -500.220781 948.545902
2 0 1 1 -6.293956 -239.258436 -239.258436 472.222915
2 0 0 2 -46.127417 -355.363611 -355.363611 664.599806
Line search:
step= 1.00 grad=-1.8D-06 hess= 1.5D-07 energy= -535.491399 mode=accept
new step= 1.00 predicted energy= -535.491399
--------
Step 40
--------
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 -1.33828557 2.73728290 2.50883558
2 C 6.0000 -1.22358500 1.55696447 2.26036149
3 C 6.0000 -0.52191289 1.00456437 1.08891711
4 C 6.0000 0.08572178 1.84148499 0.14909546
5 C 6.0000 0.74070329 1.28048097 -0.92809208
6 C 6.0000 0.80955813 -0.10594643 -1.09889950
7 O 8.0000 1.50581830 -0.65093757 -2.14238080
8 C 6.0000 0.17877757 -0.95760994 -0.17502672
9 O 8.0000 0.17515431 -2.32060927 -0.20281092
10 C 6.0000 0.25356799 -3.04179935 -1.43766574
11 C 6.0000 -0.46919548 -0.37603542 0.91067538
12 H 1.0000 -1.66266042 0.79666539 2.93648008
13 H 1.0000 0.03929664 2.91227039 0.28238557
14 H 1.0000 1.23060851 1.91433148 -1.65857997
15 H 1.0000 1.87030610 0.05615075 -2.68362098
16 H 1.0000 0.01566601 -4.06954712 -1.17764809
17 H 1.0000 1.24674176 -2.98987842 -1.87367207
18 H 1.0000 -0.48053769 -2.66939436 -2.15329874
19 H 1.0000 -0.94123985 -1.03899821 1.62418583
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3829881618
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0121438786 0.4726401334 2.3084417370
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29249E-07
Largest S eigenvalue : 8.44413E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.55D-06 6.03D-06 8.44D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2112.3
Time prior to 1st pass: 2112.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913993467 -1.12D+03 1.12D-06 6.49D-08 2117.2
d= 0,ls=0.0,diis 2 -535.4913993242 2.26D-08 7.58D-07 2.92D-07 2122.2
Total DFT energy = -535.491399324153
One electron energy = -1881.100089663069
Coulomb energy = 836.463828083489
Exchange-Corr. energy = -72.238125906327
Nuclear repulsion energy = 581.382988161754
Numeric. integr. density = 79.999990538396
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019335D+01
MO Center= -2.8D-01, 1.3D+00, 7.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.440319 3 C s 60 0.352615 3 C s
88 -0.352083 4 C s 89 -0.282004 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097673D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467155 7 O s 184 0.320028 7 O s
238 0.182189 9 O s 176 -0.158532 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070953D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469881 9 O s 242 0.325551 9 O s
180 -0.200520 7 O s 184 -0.163022 7 O s
213 0.158555 8 C s 234 -0.158672 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046820D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483220 1 O s 10 0.315302 1 O s
35 0.215132 2 C s 2 -0.164864 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780828D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221773 3 C s 296 0.216780 11 C s
93 0.209634 4 C s 122 0.198420 5 C s
151 0.173784 6 C s 209 0.172663 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804452D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260040 8 C s 93 0.236869 4 C s
122 0.202872 5 C s 267 0.192496 10 C s
296 -0.177805 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784020D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270886 3 C s 151 -0.249888 6 C s
122 -0.210117 5 C s 296 0.175563 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111445D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332570 10 C s 93 -0.170177 4 C s
151 0.156761 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672225D-01
MO Center= 6.9D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218278 11 C s 35 0.201482 2 C s
151 0.174382 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445837D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229582 4 C s 35 -0.188952 2 C s
122 -0.188123 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805164D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223956 2 C s 209 0.171774 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745938D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194305 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343031D-01
MO Center= -9.2D-02, 8.6D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121611 9 O py 38 0.120304 2 C pz
321 0.111023 12 H s 96 -0.109513 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088034D-01
MO Center= -1.4D-02, -5.1D-01, 6.4D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163244 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911720D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192212 3 C s 130 -0.154797 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815240D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181240 9 O px 268 0.180350 10 C px
243 0.156704 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594772D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139209 6 C s 299 0.137883 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501973D-01
MO Center= -1.2D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127278 7 O py 298 0.119666 11 C py
8 0.118908 1 O py 10 0.115284 1 O s
391 -0.115597 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449541D-01
MO Center= 4.6D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140432 10 C py 268 0.127166 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342837D-01
MO Center= 4.7D-01, -3.6D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192629 7 O px 185 0.168428 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216403D-01
MO Center= -8.0D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190982 1 O py 72 -0.179094 3 C s
182 -0.164105 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065953D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219187 1 O px 36 0.188364 2 C px
11 0.182034 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957984D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194247 7 O py 186 0.160024 7 O py
96 -0.150949 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857588D-01
MO Center= 6.7D-03, 2.2D-01, 1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183333 4 C py 66 -0.154325 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702980D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146472 7 O px 185 0.136081 7 O px
239 -0.132083 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437621D-01
MO Center= 1.2D-01, -6.2D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188510 9 O pz 245 0.174772 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.264695D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252840 9 O px 243 0.238962 9 O px
235 0.174142 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661319D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188950 5 C px 297 -0.178735 11 C px
127 0.167377 5 C px 301 -0.156353 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620241D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325202 1 O pz 13 0.302916 1 O pz
5 0.225171 1 O pz 43 0.204776 2 C s
7 -0.179800 1 O px 11 -0.167599 1 O px
322 -0.164609 12 H s
Vector 40 Occ=2.000000D+00 E=-2.359156D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207387 9 O px 243 0.203641 9 O px
210 -0.162137 8 C px 214 -0.157490 8 C px
Vector 41 Occ=0.000000D+00 E=-6.740623D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274311 2 C px 156 0.208492 6 C px
11 -0.201595 1 O px 36 0.202372 2 C px
102 -0.188353 4 C px 7 -0.186196 1 O px
73 0.184810 3 C px 42 0.167051 2 C pz
152 0.156439 6 C px 158 0.153510 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.008059D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.530658 8 C py 305 -0.477075 11 C px
275 0.468676 10 C s 131 -0.429200 5 C px
220 0.427474 8 C pz 102 0.339949 4 C px
218 0.341603 8 C px 307 -0.315534 11 C pz
133 -0.302115 5 C pz 127 -0.280384 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472168D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718336 14 H s 275 -1.551556 10 C s
43 -1.094246 2 C s 353 1.088873 15 H s
133 1.073303 5 C pz 75 0.909432 3 C pz
131 -0.779657 5 C px 219 -0.695337 8 C py
383 0.573656 18 H s 132 -0.567574 5 C py
Vector 44 Occ=0.000000D+00 E=-3.145196D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.218407 10 C s 43 1.843658 2 C s
393 -1.614179 19 H s 383 -1.487626 18 H s
363 -1.387090 16 H s 130 -1.379770 5 C s
343 1.125305 14 H s 75 -1.075467 3 C pz
306 -1.052344 11 C py 307 1.047560 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.504786D-03
MO Center= -3.4D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.507925 3 C s 343 -2.392138 14 H s
43 2.347835 2 C s 133 -2.060466 5 C pz
393 -1.998184 19 H s 323 -1.956829 12 H s
75 -1.690848 3 C pz 130 -1.416745 5 C s
306 -1.378080 11 C py 131 1.353879 5 C px
Vector 46 Occ=0.000000D+00 E= 1.492603D-02
MO Center= -4.9D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.258344 5 C s 275 2.231691 10 C s
333 -2.210388 13 H s 393 2.088320 19 H s
43 -1.897459 2 C s 343 -1.676072 14 H s
72 -1.628816 3 C s 306 1.560774 11 C py
103 1.476135 4 C py 383 -1.242281 18 H s
Vector 47 Occ=0.000000D+00 E= 2.314064D-02
MO Center= -1.4D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.492455 3 C s 130 -2.401879 5 C s
383 -2.383859 18 H s 363 2.170160 16 H s
275 -1.724213 10 C s 373 1.545551 17 H s
219 -1.220484 8 C py 75 -1.151471 3 C pz
102 0.952590 4 C px 104 -0.896980 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.731038D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.531578 3 C s 130 -5.309299 5 C s
323 2.874109 12 H s 43 -2.450983 2 C s
104 -2.461497 4 C pz 101 -2.187783 4 C s
162 1.826845 6 C pz 393 -1.795236 19 H s
74 1.420450 3 C py 159 1.403216 6 C s
Vector 49 Occ=0.000000D+00 E= 2.923348D-02
MO Center= 1.7D-01, -9.0D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.091429 5 C s 43 2.982068 2 C s
363 2.969766 16 H s 333 -2.717368 13 H s
103 2.695906 4 C py 275 2.611303 10 C s
159 -2.326476 6 C s 277 1.920854 10 C py
393 1.828828 19 H s 373 -1.786959 17 H s
Vector 50 Occ=0.000000D+00 E= 3.753381D-02
MO Center= -5.6D-02, -6.6D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.196244 2 C s 159 -2.385112 6 C s
383 2.362867 18 H s 75 -2.028435 3 C pz
373 -1.990337 17 H s 333 -1.756273 13 H s
72 -1.536427 3 C s 101 1.471451 4 C s
132 -1.246349 5 C py 103 1.228792 4 C py
Vector 51 Occ=0.000000D+00 E= 4.841864D-02
MO Center= -8.3D-02, -2.2D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.100019 3 C s 343 -3.598355 14 H s
393 -3.440424 19 H s 130 -3.267669 5 C s
363 3.185808 16 H s 373 -2.767887 17 H s
333 2.723044 13 H s 133 -2.452115 5 C pz
307 2.104604 11 C pz 103 -2.029660 4 C py
Vector 52 Occ=0.000000D+00 E= 5.666566D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.091970 14 H s 333 -4.238152 13 H s
132 -3.711902 5 C py 219 -3.013189 8 C py
101 2.734702 4 C s 103 2.722413 4 C py
393 -2.719270 19 H s 323 2.659446 12 H s
74 -2.213705 3 C py 353 -2.167930 15 H s
Vector 53 Occ=0.000000D+00 E= 6.016743D-02
MO Center= -8.4D-03, 3.6D-01, 9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.870210 3 C s 130 -4.555617 5 C s
343 3.193881 14 H s 393 -2.969871 19 H s
333 -2.396252 13 H s 104 -2.377593 4 C pz
323 2.229655 12 H s 73 2.163319 3 C px
103 2.014894 4 C py 373 2.024736 17 H s
Vector 54 Occ=0.000000D+00 E= 6.680650D-02
MO Center= 5.3D-01, -6.8D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.271162 3 C s 43 -8.120071 2 C s
130 -6.172829 5 C s 101 -5.796624 4 C s
159 5.720456 6 C s 74 3.614546 3 C py
161 2.410156 6 C py 275 2.232967 10 C s
73 -1.968030 3 C px 46 1.838864 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.114229D-02
MO Center= -8.2D-01, 4.8D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.611658 3 C s 130 -8.498259 5 C s
101 -3.533747 4 C s 43 -3.264451 2 C s
104 -2.857283 4 C pz 75 -2.743699 3 C pz
159 2.426362 6 C s 307 2.373985 11 C pz
393 -2.330313 19 H s 102 2.234408 4 C px
Vector 56 Occ=0.000000D+00 E= 8.434592D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.054625 2 C s 75 -10.937460 3 C pz
159 -9.427238 6 C s 133 -8.517776 5 C pz
73 6.928044 3 C px 101 6.118170 4 C s
343 -5.641655 14 H s 131 5.509673 5 C px
130 -4.976073 5 C s 161 -4.400856 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663805D-02
MO Center= -5.8D-02, 9.9D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.939690 2 C s 159 -8.978053 6 C s
101 6.540784 4 C s 75 -5.612294 3 C pz
72 -4.744721 3 C s 74 -3.990553 3 C py
333 -3.934313 13 H s 132 -3.900983 5 C py
133 -3.523107 5 C pz 73 3.010570 3 C px
Vector 58 Occ=0.000000D+00 E= 9.589641D-02
MO Center= -2.7D-01, -8.9D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.854475 2 C s 219 6.616386 8 C py
306 -4.287630 11 C py 275 3.981429 10 C s
75 -3.748773 3 C pz 373 3.573234 17 H s
133 -3.447115 5 C pz 383 -3.233144 18 H s
393 -3.213350 19 H s 130 -2.966885 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010636D-01
MO Center= 3.7D-01, -4.0D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.544942 2 C s 219 5.187742 8 C py
159 -3.295053 6 C s 306 -3.021125 11 C py
275 2.993893 10 C s 131 2.892707 5 C px
160 -2.827174 6 C px 343 -2.830279 14 H s
133 -2.531708 5 C pz 75 -2.294498 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054769D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.131529 2 C s 75 -9.509727 3 C pz
159 -9.169154 6 C s 133 -7.449098 5 C pz
275 -7.443637 10 C s 393 -6.524283 19 H s
130 -6.209120 5 C s 73 5.741883 3 C px
162 5.175305 6 C pz 101 5.095688 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122892D-01
MO Center= 5.9D-01, 1.1D+00, -7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.978456 2 C s 72 -13.642668 3 C s
159 -12.560226 6 C s 132 -6.244887 5 C py
343 5.797964 14 H s 101 5.482935 4 C s
46 -4.675876 2 C pz 75 -4.571101 3 C pz
74 -4.291038 3 C py 161 -4.037359 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142561D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.832099 3 C s 275 8.845641 10 C s
307 6.266709 11 C pz 393 -6.225173 19 H s
130 -5.394839 5 C s 306 -4.789388 11 C py
305 -4.403664 11 C px 323 -3.773793 12 H s
75 -3.400891 3 C pz 74 2.996219 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188583D-01
MO Center= 4.0D-01, 5.9D-01, -7.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.199814 3 C s 130 -10.408473 5 C s
159 7.530080 6 C s 275 6.755747 10 C s
43 -6.305935 2 C s 101 -5.798669 4 C s
74 5.614098 3 C py 104 -3.885829 4 C pz
103 3.513923 4 C py 343 -3.364965 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260423D-01
MO Center= 9.6D-03, -1.7D+00, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.051929 3 C s 43 -14.499945 2 C s
130 -14.560775 5 C s 275 -12.338716 10 C s
159 11.970306 6 C s 219 -8.540738 8 C py
101 -7.268014 4 C s 162 5.836463 6 C pz
74 5.595838 3 C py 307 4.945216 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280381D-01
MO Center= -2.9D-01, -8.7D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.972604 2 C s 159 -9.550572 6 C s
72 -6.830711 3 C s 275 -5.410603 10 C s
101 5.237766 4 C s 75 -4.727347 3 C pz
219 4.406324 8 C py 73 4.215610 3 C px
306 -4.193443 11 C py 161 -3.838282 6 C py
Vector 66 Occ=0.000000D+00 E= 1.315025D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.733007 3 C s 130 -6.464868 5 C s
43 4.652116 2 C s 323 -3.964433 12 H s
104 -3.794500 4 C pz 363 3.415377 16 H s
219 3.301200 8 C py 74 3.247865 3 C py
277 2.842080 10 C py 131 2.687736 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395886D-01
MO Center= -5.6D-02, -8.9D-01, 5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.293671 16 H s 277 3.987923 10 C py
373 -3.449796 17 H s 275 2.911611 10 C s
305 -2.439583 11 C px 306 2.337954 11 C py
43 -2.308665 2 C s 162 2.110707 6 C pz
74 -2.053588 3 C py 383 -2.004792 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405774D-01
MO Center= -5.4D-01, -4.9D-01, 5.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.648939 3 C s 43 -13.175355 2 C s
159 11.740740 6 C s 101 -7.363959 4 C s
74 6.664986 3 C py 130 -6.331969 5 C s
75 5.561362 3 C pz 46 5.271168 2 C pz
161 4.286833 6 C py 220 4.261657 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.454987D-01
MO Center= -5.1D-01, 3.2D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.115051 2 C s 159 -10.492121 6 C s
132 -8.343200 5 C py 73 7.822746 3 C px
104 -7.599397 4 C pz 75 -7.321469 3 C pz
130 -7.228808 5 C s 46 -6.844241 2 C pz
323 6.139400 12 H s 101 6.073165 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492196D-01
MO Center= -2.9D-01, 2.3D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.784729 3 C s 130 -6.682227 5 C s
104 -5.531177 4 C pz 275 -4.977167 10 C s
323 4.942819 12 H s 103 -4.748225 4 C py
101 -4.623610 4 C s 159 4.501665 6 C s
102 4.177577 4 C px 393 -3.846908 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504874D-01
MO Center= 4.9D-01, 1.3D+00, -6.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.319832 2 C s 159 -9.519993 6 C s
103 8.899671 4 C py 333 -8.655970 13 H s
132 -8.594810 5 C py 75 -7.884422 3 C pz
101 7.548457 4 C s 130 -6.652615 5 C s
102 5.896551 4 C px 343 5.696948 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601554D-01
MO Center= 4.1D-02, 5.3D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.382361 14 H s 132 -7.187018 5 C py
72 -5.999350 3 C s 162 -5.798914 6 C pz
133 5.666522 5 C pz 220 4.529637 8 C pz
103 4.438940 4 C py 333 -3.770773 13 H s
43 3.424057 2 C s 353 -3.031155 15 H s
Vector 73 Occ=0.000000D+00 E= 1.639353D-01
MO Center= 5.0D-01, -1.1D-01, 6.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -17.303834 3 C s 43 16.960704 2 C s
159 -14.185254 6 C s 101 10.628478 4 C s
75 -10.434542 3 C pz 130 8.068476 5 C s
74 -5.466614 3 C py 133 -4.823161 5 C pz
219 -4.264817 8 C py 44 3.933483 2 C px
Vector 74 Occ=0.000000D+00 E= 1.642148D-01
MO Center= -4.7D-01, -1.2D+00, 5.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.667174 3 C s 130 -23.989690 5 C s
104 -11.015152 4 C pz 101 -9.896495 4 C s
393 -9.385080 19 H s 74 9.192089 3 C py
43 -7.849600 2 C s 159 7.587942 6 C s
102 7.200173 4 C px 323 5.845250 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708408D-01
MO Center= 3.5D-01, -5.7D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.890972 3 C s 103 5.196974 4 C py
130 -4.953099 5 C s 43 -4.520625 2 C s
333 -4.366797 13 H s 306 3.854929 11 C py
343 3.511167 14 H s 307 3.370924 11 C pz
132 -3.157908 5 C py 45 2.932895 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809665D-01
MO Center= -4.4D-01, 5.5D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.211946 2 C s 130 -9.762161 5 C s
72 7.051096 3 C s 75 -6.786920 3 C pz
133 -6.221762 5 C pz 102 6.074515 4 C px
333 5.730630 13 H s 104 -5.187671 4 C pz
159 -5.184291 6 C s 103 -4.825705 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824159D-01
MO Center= 5.1D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.432315 5 C s 43 -18.220278 2 C s
104 14.803324 4 C pz 72 -13.745062 3 C s
75 11.990317 3 C pz 159 9.797373 6 C s
132 8.403888 5 C py 73 -7.729598 3 C px
102 -7.508497 4 C px 131 -6.435276 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928024D-01
MO Center= 1.7D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.862673 2 C s 72 -17.140138 3 C s
159 -15.152356 6 C s 101 9.057428 4 C s
46 -6.051588 2 C pz 73 5.433694 3 C px
131 5.053519 5 C px 74 -4.573511 3 C py
104 -4.592318 4 C pz 130 4.298692 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977785D-01
MO Center= -8.3D-02, -1.9D-02, 9.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.561805 2 C s 75 -10.617254 3 C pz
159 -10.587908 6 C s 73 10.149807 3 C px
130 -10.162354 5 C s 161 -7.968955 6 C py
131 7.454487 5 C px 306 -6.585190 11 C py
133 -6.444191 5 C pz 104 -5.661620 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024194D-01
MO Center= 2.5D-01, 9.5D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.484715 3 C s 130 -37.553165 5 C s
104 -16.978957 4 C pz 101 -13.928712 4 C s
74 11.092178 3 C py 102 9.892037 4 C px
159 9.823795 6 C s 43 -7.960213 2 C s
161 6.694276 6 C py 75 -5.686732 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072598D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.547145 3 C s 130 -31.592180 5 C s
133 -14.387827 5 C pz 219 13.572777 8 C py
74 12.651027 3 C py 75 -12.683177 3 C pz
162 10.516246 6 C pz 104 -10.387172 4 C pz
101 -9.947098 4 C s 275 9.349342 10 C s
Vector 82 Occ=0.000000D+00 E= 2.241293D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.187648 2 C s 159 -16.323589 6 C s
72 -11.719956 3 C s 132 -10.017605 5 C py
219 -8.599872 8 C py 104 -8.434743 4 C pz
46 -7.572161 2 C pz 162 6.172960 6 C pz
101 6.006718 4 C s 102 5.759653 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350173D-01
MO Center= 4.2D-01, -4.2D-01, 3.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.380571 3 C s 219 -12.569212 8 C py
275 -11.536893 10 C s 130 -9.087597 5 C s
73 6.945929 3 C px 220 -5.770815 8 C pz
104 -5.051280 4 C pz 75 -4.823247 3 C pz
213 4.423722 8 C s 217 4.305194 8 C s
Vector 84 Occ=0.000000D+00 E= 2.410900D-01
MO Center= 3.8D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.066727 5 C s 72 47.497860 3 C s
104 -26.255750 4 C pz 75 -24.063324 3 C pz
43 18.881264 2 C s 102 18.424908 4 C px
133 -15.704168 5 C pz 132 -14.079490 5 C py
73 12.685191 3 C px 103 11.441846 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461098D-01
MO Center= 5.9D-02, -9.0D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.337891 3 C s 130 -14.517829 5 C s
101 -14.416118 4 C s 159 13.260164 6 C s
43 -12.262161 2 C s 275 11.199229 10 C s
74 9.848244 3 C py 219 8.505666 8 C py
75 7.479030 3 C pz 104 -7.313826 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519426D-01
MO Center= 4.7D-01, -6.5D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.341048 5 C s 72 -22.121179 3 C s
104 12.337428 4 C pz 75 11.754962 3 C pz
132 10.955100 5 C py 73 -10.796901 3 C px
219 10.174531 8 C py 43 -9.881274 2 C s
306 -6.907089 11 C py 133 6.857978 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.576844D-01
MO Center= 2.3D-01, 2.6D-01, 6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.876862 3 C s 130 -18.763093 5 C s
104 -11.819062 4 C pz 219 10.686396 8 C py
306 -8.498632 11 C py 101 -7.610150 4 C s
74 7.456571 3 C py 393 -5.879235 19 H s
102 4.843981 4 C px 73 4.715870 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617292D-01
MO Center= 1.6D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.938030 2 C s 72 -44.282104 3 C s
159 -40.868660 6 C s 101 25.757759 4 C s
75 -20.498639 3 C pz 74 -16.237403 3 C py
161 -14.980541 6 C py 73 12.560305 3 C px
130 10.742019 5 C s 162 -10.706716 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670925D-01
MO Center= -3.5D-01, 1.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.689533 2 C s 159 -38.708545 6 C s
72 -25.536892 3 C s 75 -25.111194 3 C pz
101 22.214765 4 C s 132 -18.286826 5 C py
73 14.754695 3 C px 275 10.692820 10 C s
104 -9.744295 4 C pz 74 -9.274801 3 C py
Vector 90 Occ=0.000000D+00 E= 2.724002D-01
MO Center= -2.9D-01, 5.6D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.188560 3 C s 130 -15.264208 5 C s
43 -10.310856 2 C s 101 -7.543992 4 C s
275 7.502821 10 C s 159 7.320914 6 C s
133 -7.279451 5 C pz 307 7.121388 11 C pz
162 7.045870 6 C pz 74 5.591469 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771177D-01
MO Center= 7.5D-01, 7.3D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.700477 2 C s 159 -29.681420 6 C s
75 -23.056258 3 C pz 133 -16.357159 5 C pz
73 14.102488 3 C px 101 13.582797 4 C s
130 -13.490640 5 C s 104 -11.725180 4 C pz
131 10.197588 5 C px 161 -8.812934 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872690D-01
MO Center= -2.2D-02, -2.8D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.820190 3 C s 130 -25.007051 5 C s
275 -17.659633 10 C s 104 -14.019263 4 C pz
219 -10.105647 8 C py 102 8.844842 4 C px
132 -8.065296 5 C py 75 -7.193104 3 C pz
133 -6.451263 5 C pz 307 6.251792 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901757D-01
MO Center= -1.7D-01, 3.5D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.947959 2 C s 130 -19.431228 5 C s
75 -15.043878 3 C pz 72 13.701783 3 C s
275 -13.388352 10 C s 132 -12.301931 5 C py
104 -11.910136 4 C pz 159 -10.454197 6 C s
73 9.251684 3 C px 102 7.523360 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935196D-01
MO Center= 4.3D-03, 7.5D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.337806 3 C pz 307 10.307065 11 C pz
219 -10.217712 8 C py 220 -10.212030 8 C pz
72 10.101526 3 C s 130 -8.546505 5 C s
133 -7.536269 5 C pz 73 5.976474 3 C px
162 5.933370 6 C pz 104 -5.608142 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045303D-01
MO Center= -4.2D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.329031 5 C s 43 -28.475645 2 C s
72 -26.562392 3 C s 104 25.652516 4 C pz
75 22.766950 3 C pz 132 21.405210 5 C py
159 16.744217 6 C s 102 -16.343338 4 C px
73 -13.625512 3 C px 46 9.603249 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135729D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.323546 3 C s 130 -12.191818 5 C s
43 -11.813618 2 C s 159 9.969256 6 C s
101 -8.418948 4 C s 74 7.264843 3 C py
275 5.613322 10 C s 161 4.937972 6 C py
160 -3.772903 6 C px 213 -3.690471 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231174D-01
MO Center= -5.2D-02, -4.5D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.869961 3 C s 130 -32.301461 5 C s
43 -21.826163 2 C s 159 20.200054 6 C s
101 -17.491213 4 C s 104 -14.631972 4 C pz
74 13.327404 3 C py 161 9.891540 6 C py
102 9.323807 4 C px 219 -6.573071 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290447D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.741898 3 C s 130 -32.260299 5 C s
43 17.431851 2 C s 104 -15.733839 4 C pz
75 -13.377393 3 C pz 133 -13.424664 5 C pz
74 12.627546 3 C py 102 9.894063 4 C px
73 8.237351 3 C px 131 7.980089 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388859D-01
MO Center= 4.0D-01, -5.7D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.894952 5 C s 72 -7.988267 3 C s
246 -6.016114 9 O s 132 5.747392 5 C py
161 -5.725377 6 C py 104 5.536736 4 C pz
343 -5.367982 14 H s 101 5.252174 4 C s
219 5.129326 8 C py 126 5.098175 5 C s
Vector 100 Occ=0.000000D+00 E= 3.486202D-01
MO Center= 4.4D-01, -3.8D-01, -7.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.287560 2 C s 159 -16.991452 6 C s
72 -16.637004 3 C s 74 -13.543292 3 C py
219 -11.689834 8 C py 132 -10.563329 5 C py
101 10.497174 4 C s 306 9.701158 11 C py
75 -6.276051 3 C pz 103 5.717304 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575808D-01
MO Center= 6.0D-01, -2.3D-01, -3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.736838 2 C s 72 -20.185625 3 C s
159 -17.716362 6 C s 103 -11.635488 4 C py
75 -11.480010 3 C pz 101 10.560323 4 C s
161 -10.129020 6 C py 246 -8.386774 9 O s
130 7.706219 5 C s 393 -7.470290 19 H s
Vector 102 Occ=0.000000D+00 E= 3.596063D-01
MO Center= -4.4D-01, 8.1D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.062053 3 C s 130 -22.946724 5 C s
159 21.782632 6 C s 43 -19.126247 2 C s
74 18.293739 3 C py 101 -16.065023 4 C s
306 -10.292463 11 C py 104 -8.272735 4 C pz
275 7.798765 10 C s 393 -6.419099 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634188D-01
MO Center= 1.2D-01, 3.6D-05, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.117868 2 C s 130 -12.097724 5 C s
104 -9.480502 4 C pz 132 -7.963661 5 C py
159 -7.940958 6 C s 75 -7.576210 3 C pz
102 6.195900 4 C px 72 5.429643 3 C s
103 5.276462 4 C py 188 -4.671964 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662750D-01
MO Center= -4.3D-02, 1.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.811394 2 C s 159 -20.396380 6 C s
75 -12.448075 3 C pz 162 -9.873642 6 C pz
104 -9.522587 4 C pz 72 -9.049699 3 C s
101 8.198248 4 C s 130 -8.160369 5 C s
73 7.816208 3 C px 161 -7.825229 6 C py
Vector 105 Occ=0.000000D+00 E= 3.810907D-01
MO Center= 9.3D-02, 1.2D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.939920 5 C s 72 21.698501 3 C s
43 10.453416 2 C s 104 -8.960255 4 C pz
132 -8.191183 5 C py 74 7.873494 3 C py
75 -7.527181 3 C pz 188 7.190043 7 O s
14 -5.960238 1 O s 102 5.986785 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864301D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.106540 3 C s 130 -10.682610 5 C s
104 -5.692268 4 C pz 68 4.889624 3 C s
103 4.151031 4 C py 75 -3.755953 3 C pz
102 3.587477 4 C px 300 -3.413128 11 C s
275 -3.061138 10 C s 97 2.934852 4 C s
Vector 107 Occ=0.000000D+00 E= 3.926817D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.624023 3 C s 159 23.221454 6 C s
43 -22.929021 2 C s 101 -16.131010 4 C s
130 -14.385492 5 C s 74 13.511226 3 C py
219 9.416998 8 C py 275 9.424815 10 C s
75 8.479005 3 C pz 306 -6.972005 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291314D-01
MO Center= -2.3D-01, -5.4D-01, -4.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.922425 5 C s 72 -12.132038 3 C s
75 11.927133 3 C pz 43 -10.687637 2 C s
104 8.209346 4 C pz 159 8.136823 6 C s
73 -7.292703 3 C px 133 6.631978 5 C pz
300 6.274818 11 C s 102 -5.369421 4 C px
Vector 109 Occ=0.000000D+00 E= 4.383964D-01
MO Center= -2.6D-02, -8.0D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.741482 2 C s 159 -7.776969 6 C s
72 -6.570216 3 C s 306 -4.745572 11 C py
75 -4.649289 3 C pz 39 -4.607826 2 C s
300 4.504226 11 C s 219 3.805572 8 C py
188 3.665562 7 O s 101 3.419742 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479604D-01
MO Center= 3.1D-01, -2.1D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.961153 2 C s 159 -28.094161 6 C s
75 -20.860196 3 C pz 101 15.137610 4 C s
72 -13.547531 3 C s 73 12.349905 3 C px
74 -10.213685 3 C py 188 8.842350 7 O s
132 -8.666695 5 C py 133 -8.314297 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606414D-01
MO Center= 4.3D-02, 1.2D+00, 2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.074361 5 C s 72 -11.945500 3 C s
75 7.566731 3 C pz 104 5.810086 4 C pz
132 4.698793 5 C py 213 4.604001 8 C s
73 -4.546755 3 C px 14 -4.450035 1 O s
43 -4.469216 2 C s 219 -4.272335 8 C py
Vector 112 Occ=0.000000D+00 E= 4.663089D-01
MO Center= 7.8D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.361124 2 C s 300 6.830898 11 C s
159 -6.034340 6 C s 188 5.390355 7 O s
155 -5.345289 6 C s 97 -4.542142 4 C s
162 4.538587 6 C pz 213 -4.085631 8 C s
130 -3.475463 5 C s 75 -3.232646 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802976D-01
MO Center= -5.1D-01, 9.6D-01, 7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.766996 3 C s 43 -15.852034 2 C s
159 13.093172 6 C s 130 -10.467003 5 C s
39 -7.466600 2 C s 101 -7.178140 4 C s
14 5.406798 1 O s 126 5.266053 5 C s
74 4.989190 3 C py 188 -4.983239 7 O s
Vector 114 Occ=0.000000D+00 E= 4.842439D-01
MO Center= 1.3D-01, 6.2D-01, -2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.385597 2 C s 219 -4.354472 8 C py
300 4.236072 11 C s 126 4.113435 5 C s
97 -3.989057 4 C s 75 -3.923946 3 C pz
159 -3.484947 6 C s 271 -3.321551 10 C s
275 -3.116720 10 C s 101 3.034813 4 C s
Vector 115 Occ=0.000000D+00 E= 5.044716D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.615823 4 C s 75 12.453169 3 C pz
130 12.037300 5 C s 43 -9.759408 2 C s
126 -8.253718 5 C s 159 8.193161 6 C s
73 -7.884097 3 C px 132 7.307299 5 C py
300 6.967101 11 C s 72 -5.989089 3 C s
center of mass
--------------
x = 0.06280599 y = 0.06897834 z = 0.08835793
moments of inertia (a.u.)
------------------
2949.996643186445 383.312792711678 677.293080718194
383.312792711678 1630.466489725628 -892.725527285977
677.293080718194 -892.725527285977 2143.286596484960
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.629683 -2.691230 -2.691230 6.012144
1 0 1 0 -0.867404 -0.670022 -0.670022 0.472640
1 0 0 1 -1.522018 -1.915230 -1.915230 2.308442
2 2 0 0 -47.739040 -136.263900 -136.263900 224.788760
2 1 1 0 5.489231 98.679102 98.679102 -191.868973
2 1 0 1 -1.858030 181.305194 181.305194 -364.468418
2 0 2 0 -51.894178 -500.220040 -500.220040 948.545902
2 0 1 1 -6.293149 -239.258032 -239.258032 472.222915
2 0 0 2 -46.127063 -355.363434 -355.363434 664.599806
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.528993 5.172715 4.741012 0.000011 0.000005 0.000006
2 C -2.312240 2.942236 4.271464 0.000017 -0.000018 0.000008
3 C -0.986272 1.898351 2.057755 -0.000148 0.000008 -0.000099
4 C 0.161991 3.479902 0.281750 -0.000023 0.000022 -0.000033
5 C 1.399726 2.419758 -1.753840 0.000093 -0.000009 0.000076
6 C 1.529843 -0.200210 -2.076619 -0.000624 0.000017 -0.000377
7 O 2.845584 -1.230094 -4.048513 0.000026 0.000015 -0.000012
8 C 0.337841 -1.809620 -0.330753 0.001811 -0.000025 0.000400
9 O 0.330994 -4.385316 -0.383257 -0.003152 0.000046 -0.000390
10 C 0.479174 -5.748167 -2.716794 0.001512 -0.000032 0.000116
11 C -0.886651 -0.710604 1.720927 0.000453 -0.000023 0.000285
12 H -3.141973 1.505479 5.549143 -0.000016 0.000007 -0.000003
13 H 0.074260 5.503393 0.533631 -0.000015 -0.000001 -0.000001
14 H 2.325513 3.617562 -3.134262 0.000027 -0.000010 0.000010
15 H 3.534366 0.106110 -5.071308 -0.000079 0.000005 -0.000042
16 H 0.029604 -7.690329 -2.225432 0.000221 -0.000038 0.000055
17 H 2.356000 -5.650051 -3.540727 -0.000059 0.000177 -0.000110
18 H -0.908085 -5.044424 -4.069145 -0.000128 -0.000144 0.000060
19 H -1.778685 -1.963422 3.069266 0.000072 -0.000001 0.000048
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.30 |
----------------------------------------
| WALL | 0.01 | 15.40 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 40 -535.49139932 -1.7D-06 0.00081 0.00013 0.00287 0.01082 2445.4
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 1.21163 0.00000
2 Stretch 2 3 1.47301 0.00000
3 Stretch 2 12 1.10814 0.00000
4 Stretch 3 4 1.39747 -0.00000
5 Stretch 3 11 1.39306 -0.00000
6 Stretch 4 5 1.37988 -0.00000
7 Stretch 4 13 1.08005 -0.00000
8 Stretch 5 6 1.39861 0.00000
9 Stretch 5 14 1.08415 -0.00000
10 Stretch 6 7 1.36772 0.00001
11 Stretch 6 8 1.40597 0.00000
12 Stretch 7 15 0.96217 -0.00000
13 Stretch 8 9 1.36329 -0.00000
14 Stretch 8 11 1.39171 0.00001
15 Stretch 9 10 1.43218 -0.00000
16 Stretch 10 16 1.08650 0.00000
17 Stretch 10 17 1.08591 -0.00000
18 Stretch 10 18 1.09075 -0.00000
19 Stretch 11 19 1.08233 0.00000
20 Bend 1 2 3 124.99507 -0.00000
21 Bend 1 2 12 120.38044 -0.00000
22 Bend 2 3 4 121.15573 0.00000
23 Bend 2 3 11 119.43538 -0.00000
24 Bend 3 2 12 114.62448 0.00001
25 Bend 3 4 5 119.20275 -0.00001
26 Bend 3 4 13 119.47612 -0.00000
27 Bend 3 11 8 122.11266 0.00001
28 Bend 3 11 19 120.41110 -0.00000
29 Bend 4 3 11 119.40796 0.00000
30 Bend 4 5 6 121.44814 0.00001
31 Bend 4 5 14 120.18417 0.00000
32 Bend 5 4 13 121.32001 0.00001
33 Bend 5 6 7 120.87960 -0.00002
34 Bend 5 6 8 119.87671 -0.00000
35 Bend 6 5 14 118.36105 -0.00001
36 Bend 6 7 15 109.21919 -0.00001
37 Bend 6 8 9 126.40006 0.00006
38 Bend 6 8 11 117.92901 -0.00001
39 Bend 7 6 8 119.23219 0.00002
40 Bend 8 9 10 121.39148 0.00007
41 Bend 8 11 19 117.47611 -0.00000
42 Bend 9 8 11 115.62374 -0.00005
43 Bend 9 10 16 104.95146 -0.00002
44 Bend 9 10 17 111.85094 -0.00000
45 Bend 9 10 18 110.91135 0.00002
46 Bend 16 10 17 109.97327 -0.00000
47 Bend 16 10 18 109.42714 0.00001
48 Bend 17 10 18 109.62124 -0.00001
49 Torsion 1 2 3 4 0.14711 0.00000
50 Torsion 1 2 3 11 -179.50026 -0.00001
51 Torsion 2 3 4 5 179.52947 -0.00001
52 Torsion 2 3 4 13 -0.09250 -0.00001
53 Torsion 2 3 11 8 -179.97685 -0.00000
54 Torsion 2 3 11 19 0.15678 -0.00000
55 Torsion 3 4 5 6 -0.01571 0.00002
56 Torsion 3 4 5 14 -179.06232 -0.00001
57 Torsion 3 11 8 6 0.90786 0.00000
58 Torsion 3 11 8 9 178.57066 0.00007
59 Torsion 4 3 2 12 -179.82625 0.00000
60 Torsion 4 3 11 8 0.36955 -0.00002
61 Torsion 4 3 11 19 -179.49682 -0.00002
62 Torsion 4 5 6 7 -177.43787 -0.00006
63 Torsion 4 5 6 8 1.31921 -0.00004
64 Torsion 5 4 3 11 -0.82306 0.00001
65 Torsion 5 6 7 15 -1.61607 -0.00003
66 Torsion 5 6 8 9 -179.11028 -0.00005
67 Torsion 5 6 8 11 -1.72864 0.00003
68 Torsion 6 5 4 13 179.59906 0.00002
69 Torsion 6 8 9 10 -29.97031 0.00081
70 Torsion 6 8 11 19 -179.22204 -0.00000
71 Torsion 7 6 5 14 1.62560 -0.00003
72 Torsion 7 6 8 9 -0.33269 -0.00003
73 Torsion 7 6 8 11 177.04895 0.00005
74 Torsion 8 6 5 14 -179.61732 -0.00001
75 Torsion 8 6 7 15 179.61894 -0.00005
76 Torsion 8 9 10 16 -168.11410 -0.00023
77 Torsion 8 9 10 17 72.67651 -0.00022
78 Torsion 8 9 10 18 -50.04274 -0.00022
79 Torsion 9 8 11 19 -1.55925 0.00007
80 Torsion 10 9 8 11 152.59538 0.00074
81 Torsion 11 3 2 12 0.52637 -0.00002
82 Torsion 11 3 4 13 179.55497 0.00001
83 Torsion 13 4 5 14 0.55245 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.0D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29348E-07
Largest S eigenvalue : 8.44492E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.57D-06 6.03D-06 8.44D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2140.0
Time prior to 1st pass: 2140.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913941543 -1.12D+03 3.72D-05 3.79D-05 2144.9
d= 0,ls=0.0,diis 2 -535.4914008396 -6.69D-06 2.37D-06 2.81D-07 2149.9
d= 0,ls=0.0,diis 3 -535.4914009055 -6.59D-08 6.14D-07 5.09D-08 2154.9
Total DFT energy = -535.491400905529
One electron energy = -1881.112310796128
Coulomb energy = 836.470040566522
Exchange-Corr. energy = -72.238217217309
Nuclear repulsion energy = 581.389086541386
Numeric. integr. density = 79.999990392790
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019335D+01
MO Center= -2.8D-01, 1.3D+00, 7.1D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.437741 3 C s 88 -0.355304 4 C s
60 0.350551 3 C s 89 -0.284584 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097672D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467076 7 O s 184 0.319989 7 O s
238 0.182345 9 O s 176 -0.158506 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070961D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469812 9 O s 242 0.325527 9 O s
180 -0.200691 7 O s 184 -0.163138 7 O s
213 0.158618 8 C s 234 -0.158651 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046803D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483210 1 O s 10 0.315298 1 O s
35 0.215139 2 C s 2 -0.164862 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780839D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221773 3 C s 296 0.216781 11 C s
93 0.209626 4 C s 122 0.198415 5 C s
151 0.173782 6 C s 209 0.172670 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804463D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.259908 8 C s 93 0.236826 4 C s
122 0.203127 5 C s 267 0.192494 10 C s
296 -0.178014 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784030D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270961 3 C s 151 -0.249933 6 C s
122 -0.209874 5 C s 296 0.175363 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111520D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332649 10 C s 93 -0.170177 4 C s
151 0.156732 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672206D-01
MO Center= 6.9D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218283 11 C s 35 0.201475 2 C s
151 0.174371 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445832D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229585 4 C s 35 -0.188946 2 C s
122 -0.188123 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805175D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223930 2 C s 209 0.171727 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745912D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194574 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343000D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121618 9 O py 38 0.120341 2 C pz
321 0.111038 12 H s 96 -0.109524 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088006D-01
MO Center= -1.4D-02, -5.1D-01, 6.7D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163237 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911707D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192017 3 C s 130 -0.154664 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815449D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181274 9 O px 268 0.180436 10 C px
243 0.156723 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594743D-01
MO Center= -3.6D-02, 6.8D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139227 6 C s 299 0.137929 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501717D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127595 7 O py 8 0.119242 1 O py
298 0.119554 11 C py 10 0.115575 1 O s
391 -0.115432 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449685D-01
MO Center= 4.5D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140543 10 C py 268 0.127156 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342368D-01
MO Center= 4.8D-01, -3.6D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193033 7 O px 185 0.168770 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216431D-01
MO Center= -8.2D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191275 1 O py 72 -0.179599 3 C s
182 -0.164202 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065881D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219216 1 O px 36 0.188487 2 C px
11 0.182063 1 O px
Vector 33 Occ=2.000000D+00 E=-3.958038D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194215 7 O py 186 0.159976 7 O py
96 -0.150983 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857454D-01
MO Center= 7.1D-03, 2.2D-01, 1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183367 4 C py 66 -0.154333 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703416D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146428 7 O px 185 0.136053 7 O px
239 -0.132055 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437365D-01
MO Center= 1.2D-01, -6.2D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188587 9 O pz 245 0.174880 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.265127D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252835 9 O px 243 0.238938 9 O px
235 0.174136 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661303D-01
MO Center= 7.4D-02, 4.7D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188975 5 C px 297 -0.178784 11 C px
127 0.167379 5 C px 301 -0.156377 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620087D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325272 1 O pz 13 0.302984 1 O pz
5 0.225219 1 O pz 43 0.204884 2 C s
7 -0.179790 1 O px 11 -0.167593 1 O px
322 -0.164637 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358976D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207422 9 O px 243 0.203673 9 O px
210 -0.162120 8 C px 214 -0.157543 8 C px
Vector 41 Occ=0.000000D+00 E=-6.740114D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274339 2 C px 156 0.208409 6 C px
11 -0.201636 1 O px 36 0.202403 2 C px
102 -0.188611 4 C px 7 -0.186235 1 O px
73 0.184141 3 C px 42 0.166984 2 C pz
152 0.156457 6 C px 158 0.153605 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.007593D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.529173 8 C py 305 -0.476784 11 C px
275 0.466795 10 C s 131 -0.432752 5 C px
220 0.428934 8 C pz 218 0.340753 8 C px
102 0.338119 4 C px 307 -0.316159 11 C pz
133 -0.297093 5 C pz 127 -0.280534 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472842D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.717676 14 H s 275 -1.558438 10 C s
43 -1.096468 2 C s 353 1.088867 15 H s
133 1.073428 5 C pz 75 0.909456 3 C pz
131 -0.777990 5 C px 219 -0.698924 8 C py
383 0.576133 18 H s 132 -0.568492 5 C py
Vector 44 Occ=0.000000D+00 E=-3.143044D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.222891 10 C s 43 1.847848 2 C s
393 -1.613754 19 H s 383 -1.487253 18 H s
363 -1.387431 16 H s 130 -1.376646 5 C s
343 1.128946 14 H s 75 -1.075253 3 C pz
306 -1.053398 11 C py 307 1.046805 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.504390D-03
MO Center= -3.5D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.503272 3 C s 343 -2.391773 14 H s
43 2.348363 2 C s 133 -2.058018 5 C pz
393 -1.999840 19 H s 323 -1.957730 12 H s
75 -1.689106 3 C pz 130 -1.412364 5 C s
306 -1.381626 11 C py 131 1.351892 5 C px
Vector 46 Occ=0.000000D+00 E= 1.493847D-02
MO Center= -3.3D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.261245 5 C s 275 2.235295 10 C s
333 -2.211981 13 H s 393 2.087089 19 H s
43 -1.895633 2 C s 343 -1.674230 14 H s
72 -1.633092 3 C s 306 1.559702 11 C py
103 1.476046 4 C py 383 -1.241594 18 H s
Vector 47 Occ=0.000000D+00 E= 2.313272D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.471145 3 C s 130 -2.379806 5 C s
383 -2.385437 18 H s 363 2.159318 16 H s
275 -1.715929 10 C s 373 1.551396 17 H s
219 -1.212090 8 C py 75 -1.139195 3 C pz
102 0.944134 4 C px 104 -0.886978 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730786D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.542522 3 C s 130 -5.311683 5 C s
323 2.869673 12 H s 43 -2.454532 2 C s
104 -2.459423 4 C pz 101 -2.190231 4 C s
162 1.833254 6 C pz 393 -1.786909 19 H s
74 1.420001 3 C py 159 1.400348 6 C s
Vector 49 Occ=0.000000D+00 E= 2.920125D-02
MO Center= 1.6D-01, -9.2D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.081191 5 C s 43 2.970626 2 C s
363 2.983856 16 H s 333 -2.713790 13 H s
103 2.693499 4 C py 275 2.620619 10 C s
159 -2.316220 6 C s 277 1.930678 10 C py
393 1.832969 19 H s 373 -1.796799 17 H s
Vector 50 Occ=0.000000D+00 E= 3.753287D-02
MO Center= -5.0D-02, -6.6D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.166715 2 C s 159 -2.363812 6 C s
383 2.360166 18 H s 75 -2.024224 3 C pz
373 -2.003676 17 H s 333 -1.739167 13 H s
72 -1.503770 3 C s 101 1.453829 4 C s
132 -1.236583 5 C py 103 1.217348 4 C py
Vector 51 Occ=0.000000D+00 E= 4.838233D-02
MO Center= -8.7D-02, -2.1D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.122880 3 C s 343 -3.617286 14 H s
393 -3.433384 19 H s 130 -3.253143 5 C s
363 3.191495 16 H s 333 2.745394 13 H s
373 -2.758498 17 H s 133 -2.447161 5 C pz
307 2.100717 11 C pz 103 -2.044301 4 C py
Vector 52 Occ=0.000000D+00 E= 5.668538D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.092429 14 H s 333 -4.241139 13 H s
132 -3.724807 5 C py 219 -3.014964 8 C py
101 2.742122 4 C s 103 2.726793 4 C py
393 -2.737485 19 H s 323 2.669330 12 H s
74 -2.215642 3 C py 353 -2.173873 15 H s
Vector 53 Occ=0.000000D+00 E= 6.014039D-02
MO Center= -1.3D-02, 3.6D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.874355 3 C s 130 -4.566507 5 C s
343 3.172542 14 H s 393 -2.971467 19 H s
104 -2.387350 4 C pz 333 -2.386099 13 H s
323 2.227608 12 H s 73 2.180913 3 C px
373 2.023708 17 H s 103 2.007579 4 C py
Vector 54 Occ=0.000000D+00 E= 6.679416D-02
MO Center= 5.3D-01, -7.6D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.349608 3 C s 43 -8.137268 2 C s
130 -6.212133 5 C s 101 -5.806584 4 C s
159 5.730438 6 C s 74 3.620261 3 C py
161 2.400443 6 C py 275 2.222219 10 C s
73 -1.952381 3 C px 46 1.840285 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.118271D-02
MO Center= -8.2D-01, 5.3D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.561651 3 C s 130 -8.461159 5 C s
101 -3.511491 4 C s 43 -3.223817 2 C s
104 -2.850350 4 C pz 75 -2.743715 3 C pz
159 2.392463 6 C s 307 2.358086 11 C pz
393 -2.319527 19 H s 102 2.223651 4 C px
Vector 56 Occ=0.000000D+00 E= 8.433253D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.189946 2 C s 75 -10.993384 3 C pz
159 -9.517937 6 C s 133 -8.539310 5 C pz
73 6.958175 3 C px 101 6.175397 4 C s
343 -5.644515 14 H s 131 5.524716 5 C px
130 -4.982834 5 C s 161 -4.408926 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663117D-02
MO Center= -6.7D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.873880 2 C s 159 -8.936724 6 C s
101 6.504585 4 C s 75 -5.571693 3 C pz
72 -4.738725 3 C s 74 -3.979339 3 C py
333 -3.937185 13 H s 132 -3.882041 5 C py
133 -3.484743 5 C pz 103 3.020359 4 C py
Vector 58 Occ=0.000000D+00 E= 9.585574D-02
MO Center= -2.7D-01, -8.9D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.806677 2 C s 219 6.586258 8 C py
306 -4.280635 11 C py 275 3.954141 10 C s
75 -3.737888 3 C pz 373 3.567480 17 H s
133 -3.440868 5 C pz 383 -3.236431 18 H s
393 -3.219681 19 H s 130 -2.963240 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010722D-01
MO Center= 3.7D-01, -3.9D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.596062 2 C s 219 5.223380 8 C py
159 -3.321051 6 C s 306 -3.055054 11 C py
275 3.008721 10 C s 131 2.887638 5 C px
160 -2.818891 6 C px 343 -2.828058 14 H s
133 -2.526790 5 C pz 75 -2.301355 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055434D-01
MO Center= -1.3D-01, -6.3D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.168239 2 C s 75 -9.560360 3 C pz
159 -9.190894 6 C s 275 -7.513356 10 C s
133 -7.473429 5 C pz 393 -6.535612 19 H s
130 -6.303779 5 C s 73 5.778407 3 C px
162 5.188321 6 C pz 101 5.101065 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122871D-01
MO Center= 5.9D-01, 1.1D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.986069 2 C s 72 -13.581697 3 C s
159 -12.537945 6 C s 132 -6.236248 5 C py
343 5.793113 14 H s 101 5.475393 4 C s
46 -4.655318 2 C pz 75 -4.604638 3 C pz
74 -4.272586 3 C py 161 -4.037942 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142490D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.891987 3 C s 275 8.879028 10 C s
307 6.250457 11 C pz 393 -6.199283 19 H s
130 -5.350850 5 C s 306 -4.778028 11 C py
305 -4.393994 11 C px 323 -3.789745 12 H s
75 -3.341029 3 C pz 74 3.023246 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188420D-01
MO Center= 4.0D-01, 5.9D-01, -8.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.112137 3 C s 130 -10.307190 5 C s
159 7.542867 6 C s 275 6.867262 10 C s
43 -6.355901 2 C s 101 -5.811542 4 C s
74 5.597723 3 C py 104 -3.840057 4 C pz
103 3.515428 4 C py 343 -3.359288 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260295D-01
MO Center= 4.6D-03, -1.7D+00, -5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.198113 3 C s 43 -14.760273 2 C s
130 -14.516665 5 C s 275 -12.242470 10 C s
159 12.133553 6 C s 219 -8.581198 8 C py
101 -7.354040 4 C s 162 5.849454 6 C pz
74 5.607060 3 C py 307 4.895126 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280480D-01
MO Center= -2.9D-01, -8.7D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.807099 2 C s 159 -9.407586 6 C s
72 -6.569745 3 C s 275 -5.440222 10 C s
101 5.135294 4 C s 75 -4.702246 3 C pz
219 4.366398 8 C py 73 4.192596 3 C px
306 -4.190351 11 C py 161 -3.772371 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314986D-01
MO Center= -2.2D-01, 3.2D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.944530 3 C s 130 -6.570179 5 C s
43 4.576778 2 C s 323 -3.969623 12 H s
104 -3.827242 4 C pz 363 3.405388 16 H s
74 3.282908 3 C py 219 3.229046 8 C py
277 2.799326 10 C py 131 2.706833 5 C px
Vector 67 Occ=0.000000D+00 E= 1.396012D-01
MO Center= -5.8D-02, -9.1D-01, 3.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.366620 16 H s 277 4.020914 10 C py
373 -3.446988 17 H s 275 2.861561 10 C s
305 -2.413703 11 C px 306 2.351100 11 C py
74 -2.176517 3 C py 162 2.156195 6 C pz
43 -2.117448 2 C s 383 -2.055479 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405659D-01
MO Center= -5.4D-01, -4.8D-01, 6.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.577210 3 C s 43 -13.111001 2 C s
159 11.649613 6 C s 101 -7.339748 4 C s
74 6.593751 3 C py 130 -6.315443 5 C s
75 5.542638 3 C pz 46 5.229101 2 C pz
220 4.284818 8 C pz 161 4.261459 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455024D-01
MO Center= -5.1D-01, 3.1D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.179208 2 C s 159 -10.517315 6 C s
132 -8.332384 5 C py 73 7.828798 3 C px
104 -7.635125 4 C pz 75 -7.362992 3 C pz
130 -7.294200 5 C s 46 -6.874545 2 C pz
323 6.159022 12 H s 101 6.076390 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492205D-01
MO Center= -3.0D-01, 2.6D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.783695 3 C s 130 -6.539520 5 C s
104 -5.433246 4 C pz 323 4.950336 12 H s
275 -4.918838 10 C s 103 -4.890835 4 C py
101 -4.734219 4 C s 159 4.642325 6 C s
102 4.090129 4 C px 43 -3.862362 2 C s
Vector 71 Occ=0.000000D+00 E= 1.505159D-01
MO Center= 5.0D-01, 1.3D+00, -7.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.217372 2 C s 159 -9.424272 6 C s
103 8.847040 4 C py 132 -8.564814 5 C py
333 -8.602432 13 H s 75 -7.855345 3 C pz
101 7.460581 4 C s 130 -6.745212 5 C s
102 5.940996 4 C px 343 5.712615 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601591D-01
MO Center= 3.4D-02, 5.2D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.389185 14 H s 132 -7.199763 5 C py
162 -5.757869 6 C pz 72 -5.653634 3 C s
133 5.661694 5 C pz 220 4.568301 8 C pz
103 4.438799 4 C py 333 -3.759021 13 H s
43 3.252389 2 C s 393 -3.071478 19 H s
Vector 73 Occ=0.000000D+00 E= 1.638845D-01
MO Center= 4.6D-01, -2.5D-01, 3.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.805718 2 C s 72 -13.564768 3 C s
159 -13.120966 6 C s 75 -10.796107 3 C pz
101 9.347135 4 C s 130 5.204044 5 C s
133 -5.145620 5 C pz 307 4.476299 11 C pz
74 -4.320970 3 C py 219 -4.119743 8 C py
Vector 74 Occ=0.000000D+00 E= 1.642498D-01
MO Center= -4.3D-01, -1.0D+00, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.599394 3 C s 130 -24.784211 5 C s
104 -11.221556 4 C pz 101 -11.101230 4 C s
43 -9.818759 2 C s 74 9.780427 3 C py
159 9.217708 6 C s 393 -8.942447 19 H s
102 6.938962 4 C px 323 5.530020 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708151D-01
MO Center= 3.5D-01, -5.7D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.062638 3 C s 103 5.196528 4 C py
130 -5.085211 5 C s 43 -4.503079 2 C s
333 -4.352866 13 H s 306 3.855176 11 C py
343 3.485385 14 H s 307 3.371778 11 C pz
132 -3.161388 5 C py 45 2.931047 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809846D-01
MO Center= -4.2D-01, 5.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.916257 2 C s 130 -9.480683 5 C s
72 6.892629 3 C s 75 -6.597937 3 C pz
133 -6.170856 5 C pz 102 5.956538 4 C px
333 5.784671 13 H s 159 -5.013082 6 C s
104 -4.958114 4 C pz 103 -4.898564 4 C py
Vector 77 Occ=0.000000D+00 E= 1.823082D-01
MO Center= 5.0D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.565374 5 C s 43 -18.488538 2 C s
104 14.856601 4 C pz 72 -13.805356 3 C s
75 12.157072 3 C pz 159 9.937241 6 C s
132 8.394644 5 C py 73 -7.738244 3 C px
102 -7.620761 4 C px 131 -6.433503 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928398D-01
MO Center= 1.7D-01, 1.8D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.914212 2 C s 72 -17.325561 3 C s
159 -15.199956 6 C s 101 9.108863 4 C s
46 -6.082837 2 C pz 73 5.407675 3 C px
131 5.026261 5 C px 74 -4.646277 3 C py
104 -4.569258 4 C pz 130 4.383412 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977698D-01
MO Center= -8.1D-02, -3.4D-02, 9.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.511339 2 C s 75 -10.639523 3 C pz
130 -10.550610 5 C s 159 -10.498989 6 C s
73 10.188843 3 C px 161 -7.864978 6 C py
131 7.491517 5 C px 306 -6.535001 11 C py
133 -6.474690 5 C pz 104 -5.862607 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023520D-01
MO Center= 2.5D-01, 1.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.255332 3 C s 130 -37.168841 5 C s
104 -16.833426 4 C pz 101 -13.917564 4 C s
74 10.943244 3 C py 159 9.937983 6 C s
102 9.809841 4 C px 43 -8.213592 2 C s
161 6.801593 6 C py 132 -5.650501 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072508D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.789188 3 C s 130 -31.740058 5 C s
133 -14.407923 5 C pz 219 13.592638 8 C py
74 12.699288 3 C py 75 -12.703429 3 C pz
162 10.524096 6 C pz 104 -10.444765 4 C pz
101 -10.018347 4 C s 275 9.347751 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242357D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.064190 2 C s 159 -16.257738 6 C s
72 -11.830280 3 C s 132 -9.955183 5 C py
219 -8.555419 8 C py 104 -8.338704 4 C pz
46 -7.541331 2 C pz 162 6.178779 6 C pz
101 5.965452 4 C s 102 5.706206 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350435D-01
MO Center= 4.3D-01, -4.3D-01, 9.2D-05, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.307305 3 C s 219 -12.612123 8 C py
275 -11.596331 10 C s 130 -9.051705 5 C s
73 6.974358 3 C px 220 -5.784194 8 C pz
104 -5.043150 4 C pz 75 -4.853641 3 C pz
213 4.418800 8 C s 217 4.301942 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411346D-01
MO Center= 4.0D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.977518 5 C s 72 47.427590 3 C s
104 -26.214189 4 C pz 75 -24.043759 3 C pz
43 18.902007 2 C s 102 18.382482 4 C px
133 -15.686399 5 C pz 132 -14.056481 5 C py
73 12.678849 3 C px 103 11.442557 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460811D-01
MO Center= 5.7D-02, -8.7D-02, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.377949 3 C s 101 -14.423912 4 C s
130 -14.441199 5 C s 159 13.336749 6 C s
43 -12.367535 2 C s 275 11.131342 10 C s
74 9.869985 3 C py 219 8.518398 8 C py
75 7.510294 3 C pz 104 -7.268987 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519048D-01
MO Center= 4.7D-01, -7.3D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.673675 5 C s 72 22.487623 3 C s
104 -12.492436 4 C pz 75 -11.762346 3 C pz
132 -11.001454 5 C py 73 10.773140 3 C px
219 -10.069264 8 C py 43 9.840415 2 C s
133 -6.847149 5 C pz 306 6.818840 11 C py
Vector 87 Occ=0.000000D+00 E= 2.577268D-01
MO Center= 2.3D-01, 2.6D-01, 6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.944224 3 C s 130 -18.929330 5 C s
104 -11.949210 4 C pz 219 10.686034 8 C py
306 -8.533739 11 C py 101 -7.595290 4 C s
74 7.454045 3 C py 393 -5.885333 19 H s
102 4.922471 4 C px 73 4.767992 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617438D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.851717 2 C s 72 -44.273428 3 C s
159 -40.772554 6 C s 101 25.703221 4 C s
75 -20.449466 3 C pz 74 -16.213069 3 C py
161 -14.925223 6 C py 73 12.532973 3 C px
162 -10.748494 6 C pz 130 10.683961 5 C s
Vector 89 Occ=0.000000D+00 E= 2.670977D-01
MO Center= -3.4D-01, 1.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.856754 2 C s 159 -38.783228 6 C s
72 -25.447347 3 C s 75 -25.236056 3 C pz
101 22.191217 4 C s 132 -18.297655 5 C py
73 14.814193 3 C px 275 10.744488 10 C s
104 -9.843238 4 C pz 74 -9.251350 3 C py
Vector 90 Occ=0.000000D+00 E= 2.723841D-01
MO Center= -2.9D-01, 5.6D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.341934 3 C s 130 -15.447781 5 C s
43 -10.142177 2 C s 101 -7.544425 4 C s
275 7.470273 10 C s 133 -7.344661 5 C pz
159 7.219348 6 C s 307 7.093214 11 C pz
162 6.976972 6 C pz 74 5.592452 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771033D-01
MO Center= 7.5D-01, 6.9D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.586151 2 C s 159 -29.620374 6 C s
75 -22.923524 3 C pz 133 -16.245610 5 C pz
73 14.009608 3 C px 101 13.573975 4 C s
130 -13.268509 5 C s 104 -11.565634 4 C pz
131 10.137505 5 C px 72 -8.807141 3 C s
Vector 92 Occ=0.000000D+00 E= 2.872897D-01
MO Center= -1.7D-02, -2.7D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.681494 3 C s 130 -24.786037 5 C s
275 -17.655894 10 C s 104 -13.891838 4 C pz
219 -10.132696 8 C py 102 8.766480 4 C px
132 -7.962152 5 C py 75 -7.114618 3 C pz
133 -6.459451 5 C pz 307 6.197586 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901745D-01
MO Center= -1.8D-01, 3.4D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.971942 2 C s 130 -19.385565 5 C s
75 -15.009526 3 C pz 72 13.624422 3 C s
275 -13.384531 10 C s 132 -12.287665 5 C py
104 -11.853556 4 C pz 159 -10.461728 6 C s
73 9.221436 3 C px 102 7.487989 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935690D-01
MO Center= 1.2D-02, 7.4D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.540438 3 C pz 307 10.346509 11 C pz
220 -10.292006 8 C pz 72 10.203953 3 C s
219 -10.244433 8 C py 130 -8.777545 5 C s
133 -7.621923 5 C pz 73 6.095365 3 C px
162 5.939799 6 C pz 104 -5.740039 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045438D-01
MO Center= -4.6D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.273056 5 C s 43 -28.383992 2 C s
72 -26.558763 3 C s 104 25.599772 4 C pz
75 22.711122 3 C pz 132 21.370173 5 C py
159 16.687300 6 C s 102 -16.306991 4 C px
73 -13.574669 3 C px 46 9.590229 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135916D-01
MO Center= -3.1D-01, -1.3D+00, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.288338 3 C s 130 -12.080881 5 C s
43 -11.896406 2 C s 159 10.008021 6 C s
101 -8.440565 4 C s 74 7.266956 3 C py
275 5.615106 10 C s 161 4.927893 6 C py
160 -3.767329 6 C px 213 -3.708748 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231220D-01
MO Center= -4.9D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.917479 3 C s 130 -32.257039 5 C s
43 -21.868599 2 C s 159 20.213401 6 C s
101 -17.495935 4 C s 104 -14.628039 4 C pz
74 13.306678 3 C py 161 9.900870 6 C py
102 9.326146 4 C px 219 -6.582787 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291273D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.680765 3 C s 130 -32.262290 5 C s
43 17.621817 2 C s 104 -15.746866 4 C pz
75 -13.464958 3 C pz 133 -13.474343 5 C pz
74 12.575528 3 C py 102 9.903249 4 C px
73 8.283009 3 C px 131 8.000905 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388727D-01
MO Center= 4.0D-01, -3.8D-03, 9.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.104073 5 C s 72 -8.242044 3 C s
246 -6.027041 9 O s 132 5.778811 5 C py
161 -5.739365 6 C py 104 5.657772 4 C pz
343 -5.359771 14 H s 101 5.311454 4 C s
126 5.108380 5 C s 219 5.132402 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486931D-01
MO Center= 4.3D-01, -3.8D-01, -7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.239947 2 C s 159 -16.921095 6 C s
72 -16.597491 3 C s 74 -13.528776 3 C py
219 -11.683444 8 C py 101 10.497026 4 C s
132 -10.526511 5 C py 306 9.716853 11 C py
75 -6.258220 3 C pz 103 5.740312 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575335D-01
MO Center= 6.1D-01, -2.4D-01, -4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.349521 2 C s 72 -21.135689 3 C s
159 -18.310359 6 C s 75 -11.647908 3 C pz
103 -11.428162 4 C py 101 10.981074 4 C s
161 -10.211348 6 C py 246 -8.342731 9 O s
130 8.063885 5 C s 73 7.455972 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596358D-01
MO Center= -4.3D-01, 7.3D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.712934 3 C s 130 -22.659856 5 C s
159 21.554404 6 C s 43 -18.920398 2 C s
74 18.192328 3 C py 101 -15.905892 4 C s
306 -10.451272 11 C py 104 -8.192668 4 C pz
275 7.742224 10 C s 393 -6.595598 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634282D-01
MO Center= 1.2D-01, 7.3D-03, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.845868 2 C s 130 -12.238815 5 C s
104 -9.480319 4 C pz 132 -7.974253 5 C py
159 -7.697031 6 C s 75 -7.430923 3 C pz
102 6.201794 4 C px 72 5.734117 3 C s
103 5.380076 4 C py 188 -4.734030 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662573D-01
MO Center= -4.0D-02, 1.5D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.830280 2 C s 159 -20.392789 6 C s
75 -12.467739 3 C pz 162 -9.892328 6 C pz
104 -9.530822 4 C pz 72 -9.056140 3 C s
101 8.187388 4 C s 130 -8.195078 5 C s
73 7.829638 3 C px 161 -7.820611 6 C py
Vector 105 Occ=0.000000D+00 E= 3.810160D-01
MO Center= 9.3D-02, 1.3D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.854458 5 C s 72 21.573410 3 C s
43 10.494304 2 C s 104 -8.902490 4 C pz
132 -8.180827 5 C py 74 7.857017 3 C py
75 -7.505803 3 C pz 188 7.167254 7 O s
14 -5.969220 1 O s 102 5.957688 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864121D-01
MO Center= -2.8D-01, 2.3D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.474542 3 C s 130 -10.893328 5 C s
104 -5.759196 4 C pz 68 4.905052 3 C s
103 4.213017 4 C py 75 -3.734301 3 C pz
102 3.629022 4 C px 300 -3.442531 11 C s
275 -3.023102 10 C s 97 2.942934 4 C s
Vector 107 Occ=0.000000D+00 E= 3.925636D-01
MO Center= 3.1D-01, -3.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.655842 3 C s 159 23.153308 6 C s
43 -22.845055 2 C s 101 -16.088699 4 C s
130 -14.389143 5 C s 74 13.502766 3 C py
219 9.385424 8 C py 275 9.383413 10 C s
75 8.453768 3 C pz 306 -6.966849 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291611D-01
MO Center= -2.3D-01, -5.3D-01, 4.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.908691 5 C s 72 -12.167934 3 C s
75 11.898856 3 C pz 43 -10.595430 2 C s
104 8.183526 4 C pz 159 8.089400 6 C s
73 -7.272685 3 C px 133 6.616311 5 C pz
300 6.319266 11 C s 102 -5.350671 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382666D-01
MO Center= -2.2D-02, -7.9D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.978796 2 C s 159 -7.971775 6 C s
72 -6.573137 3 C s 75 -4.860430 3 C pz
306 -4.700367 11 C py 39 -4.610815 2 C s
300 4.411713 11 C s 219 3.804553 8 C py
188 3.709513 7 O s 101 3.508908 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478783D-01
MO Center= 3.1D-01, -2.3D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.764672 2 C s 159 -27.955573 6 C s
75 -20.780827 3 C pz 101 15.043488 4 C s
72 -13.482610 3 C s 73 12.286814 3 C px
74 -10.210371 3 C py 188 8.779275 7 O s
132 -8.606392 5 C py 133 -8.257467 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606553D-01
MO Center= 4.1D-02, 1.2D+00, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.038284 5 C s 72 -12.070208 3 C s
75 7.439457 3 C pz 104 5.767066 4 C pz
132 4.624659 5 C py 213 4.556358 8 C s
14 -4.440971 1 O s 73 -4.460883 3 C px
219 -4.325075 8 C py 275 -4.228440 10 C s
Vector 112 Occ=0.000000D+00 E= 4.663235D-01
MO Center= 7.9D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.472963 2 C s 300 6.795571 11 C s
159 -6.099895 6 C s 188 5.446960 7 O s
155 -5.386575 6 C s 97 -4.565337 4 C s
162 4.564565 6 C pz 213 -4.123549 8 C s
130 -3.738688 5 C s 75 -3.364743 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803526D-01
MO Center= -5.1D-01, 9.7D-01, 7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.759866 3 C s 43 -15.866955 2 C s
159 13.088488 6 C s 130 -10.400613 5 C s
39 -7.480537 2 C s 101 -7.151580 4 C s
14 5.418648 1 O s 126 5.264900 5 C s
188 -5.009780 7 O s 74 4.961502 3 C py
Vector 114 Occ=0.000000D+00 E= 4.841888D-01
MO Center= 1.3D-01, 6.1D-01, -2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.557403 2 C s 219 -4.340827 8 C py
300 4.246410 11 C s 126 4.084580 5 C s
97 -4.007351 4 C s 75 -3.974236 3 C pz
159 -3.628773 6 C s 271 -3.291060 10 C s
275 -3.136067 10 C s 101 3.111955 4 C s
Vector 115 Occ=0.000000D+00 E= 5.045134D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.626307 4 C s 75 12.459506 3 C pz
130 12.025569 5 C s 43 -9.783332 2 C s
126 -8.252734 5 C s 159 8.221487 6 C s
73 -7.883200 3 C px 132 7.314706 5 C py
300 6.970718 11 C s 72 -5.941372 3 C s
center of mass
--------------
x = 0.06263141 y = 0.06894031 z = 0.08846373
moments of inertia (a.u.)
------------------
2950.156958593674 383.440694807073 677.251750352547
383.440694807073 1630.445478843083 -892.778094841126
677.251750352547 -892.778094841126 2143.081163665087
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.628867 -2.685477 -2.685477 5.999820
1 0 1 0 -0.867472 -0.668715 -0.668715 0.469957
1 0 0 1 -1.522602 -1.919201 -1.919201 2.315799
2 2 0 0 -47.749574 -136.210465 -136.210465 224.671355
2 1 1 0 5.485740 98.720602 98.720602 -191.955465
2 1 0 1 -1.853757 181.297044 181.297044 -364.447845
2 0 2 0 -51.893491 -500.213095 -500.213095 948.532699
2 0 1 1 -6.291831 -239.270540 -239.270540 472.249248
2 0 0 2 -46.115226 -355.412462 -355.412462 664.709698
Line search:
step= 1.00 grad=-1.8D-06 hess= 2.0D-07 energy= -535.491401 mode=accept
new step= 1.00 predicted energy= -535.491401
--------
Step 41
--------
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 -1.33825917 2.73734368 2.50893368
2 C 6.0000 -1.22334715 1.55700834 2.26064305
3 C 6.0000 -0.52191818 1.00455817 1.08907247
4 C 6.0000 0.08544767 1.84144858 0.14905082
5 C 6.0000 0.74028105 1.28041123 -0.92821407
6 C 6.0000 0.80911917 -0.10601806 -1.09896296
7 O 8.0000 1.50538319 -0.65114177 -2.14237704
8 C 6.0000 0.17854451 -0.95763825 -0.17491102
9 O 8.0000 0.17484017 -2.32061803 -0.20279511
10 C 6.0000 0.25435161 -3.04167970 -1.43765552
11 C 6.0000 -0.46913556 -0.37605753 0.91095657
12 H 1.0000 -1.66201366 0.79672420 2.93704757
13 H 1.0000 0.03897051 2.91223950 0.28226837
14 H 1.0000 1.23011948 1.91423826 -1.65876552
15 H 1.0000 1.86804456 0.05586880 -2.68493998
16 H 1.0000 0.01166078 -4.06861211 -1.17880570
17 H 1.0000 1.24922370 -2.99341527 -1.87029427
18 H 1.0000 -0.47583483 -2.66622796 -2.15564033
19 H 1.0000 -0.94097436 -1.03899246 1.62462987
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3890865414
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.9998204080 0.4699573645 2.3157992761
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29348E-07
Largest S eigenvalue : 8.44492E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.57D-06 6.03D-06 8.44D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2155.1
Time prior to 1st pass: 2155.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4914009063 -1.12D+03 9.51D-07 4.98D-08 2160.1
d= 0,ls=0.0,diis 2 -535.4914008885 1.78D-08 6.58D-07 2.38D-07 2165.1
Total DFT energy = -535.491400888500
One electron energy = -1881.112386292183
Coulomb energy = 836.470171345288
Exchange-Corr. energy = -72.238272482991
Nuclear repulsion energy = 581.389086541386
Numeric. integr. density = 79.999990392391
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019334D+01
MO Center= -2.8D-01, 1.3D+00, 7.1D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.437267 3 C s 88 -0.355884 4 C s
60 0.350171 3 C s 89 -0.285048 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097662D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467029 7 O s 184 0.319952 7 O s
238 0.182453 9 O s 176 -0.158490 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070964D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469772 9 O s 242 0.325505 9 O s
180 -0.200798 7 O s 184 -0.163211 7 O s
213 0.158628 8 C s 234 -0.158638 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046817D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483218 1 O s 10 0.315302 1 O s
35 0.215132 2 C s 2 -0.164864 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780782D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221777 3 C s 296 0.216786 11 C s
93 0.209625 4 C s 122 0.198406 5 C s
151 0.173774 6 C s 209 0.172677 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804451D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.259975 8 C s 93 0.236845 4 C s
122 0.202965 5 C s 267 0.192543 10 C s
296 -0.177871 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783967D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270907 3 C s 151 -0.249897 6 C s
122 -0.210031 5 C s 296 0.175491 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111535D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332650 10 C s 93 -0.170188 4 C s
151 0.156726 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672172D-01
MO Center= 6.9D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218278 11 C s 35 0.201496 2 C s
151 0.174388 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445783D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229583 4 C s 35 -0.188936 2 C s
122 -0.188136 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805179D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223912 2 C s 209 0.171705 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745838D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194596 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342988D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121623 9 O py 38 0.120351 2 C pz
321 0.111047 12 H s 96 -0.109517 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088016D-01
MO Center= -1.5D-02, -5.1D-01, 6.7D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163228 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911698D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192021 3 C s 130 -0.154670 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815477D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181286 9 O px 268 0.180455 10 C px
243 0.156733 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594732D-01
MO Center= -3.6D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139223 6 C s 299 0.137887 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501714D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127437 7 O py 8 0.119361 1 O py
298 0.119546 11 C py 10 0.115670 1 O s
391 -0.115477 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449712D-01
MO Center= 4.5D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140496 10 C py 268 0.127080 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342336D-01
MO Center= 4.8D-01, -3.6D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193027 7 O px 185 0.168766 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216450D-01
MO Center= -8.1D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191224 1 O py 72 -0.179574 3 C s
182 -0.164181 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065922D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219245 1 O px 36 0.188490 2 C px
11 0.182086 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957999D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194238 7 O py 186 0.159998 7 O py
96 -0.150992 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857438D-01
MO Center= 7.2D-03, 2.2D-01, 1.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183353 4 C py 66 -0.154317 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703422D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146441 7 O px 185 0.136065 7 O px
239 -0.132069 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437372D-01
MO Center= 1.2D-01, -6.2D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188579 9 O pz 245 0.174873 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.265146D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252838 9 O px 243 0.238941 9 O px
235 0.174139 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661262D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188974 5 C px 297 -0.178771 11 C px
127 0.167374 5 C px 301 -0.156367 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620204D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325270 1 O pz 13 0.302979 1 O pz
5 0.225218 1 O pz 43 0.204888 2 C s
7 -0.179725 1 O px 11 -0.167531 1 O px
322 -0.164618 12 H s
Vector 40 Occ=2.000000D+00 E=-2.358952D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207412 9 O px 243 0.203663 9 O px
210 -0.162126 8 C px 214 -0.157547 8 C px
Vector 41 Occ=0.000000D+00 E=-6.740144D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274360 2 C px 156 0.208399 6 C px
11 -0.201639 1 O px 36 0.202417 2 C px
102 -0.188615 4 C px 7 -0.186238 1 O px
73 0.184125 3 C px 42 0.166997 2 C pz
152 0.156449 6 C px 158 0.153596 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.007215D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.529206 8 C py 305 -0.476810 11 C px
275 0.466867 10 C s 131 -0.432749 5 C px
220 0.428943 8 C pz 218 0.340764 8 C px
102 0.338121 4 C px 307 -0.316168 11 C pz
133 -0.297112 5 C pz 127 -0.280530 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472615D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.717733 14 H s 275 -1.558569 10 C s
43 -1.096576 2 C s 353 1.088872 15 H s
133 1.073480 5 C pz 75 0.909532 3 C pz
131 -0.778038 5 C px 219 -0.698958 8 C py
383 0.576175 18 H s 132 -0.568488 5 C py
Vector 44 Occ=0.000000D+00 E=-3.142876D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.222800 10 C s 43 1.847714 2 C s
393 -1.613762 19 H s 383 -1.487180 18 H s
363 -1.387483 16 H s 130 -1.376518 5 C s
343 1.128962 14 H s 75 -1.075145 3 C pz
306 -1.053399 11 C py 307 1.046794 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.504682D-03
MO Center= -3.5D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.503243 3 C s 343 -2.391613 14 H s
43 2.348510 2 C s 133 -2.057994 5 C pz
393 -1.999859 19 H s 323 -1.957839 12 H s
75 -1.689136 3 C pz 130 -1.412415 5 C s
306 -1.381653 11 C py 131 1.351864 5 C px
Vector 46 Occ=0.000000D+00 E= 1.493905D-02
MO Center= -3.2D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.261119 5 C s 275 2.235209 10 C s
333 -2.212187 13 H s 393 2.087029 19 H s
43 -1.895620 2 C s 343 -1.674236 14 H s
72 -1.632904 3 C s 306 1.559673 11 C py
103 1.476198 4 C py 383 -1.241520 18 H s
Vector 47 Occ=0.000000D+00 E= 2.313320D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.470913 3 C s 130 -2.379618 5 C s
383 -2.385509 18 H s 363 2.159377 16 H s
275 -1.715672 10 C s 373 1.551275 17 H s
219 -1.212012 8 C py 75 -1.139164 3 C pz
102 0.944111 4 C px 104 -0.886864 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730765D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.542322 3 C s 130 -5.310723 5 C s
323 2.870013 12 H s 43 -2.455462 2 C s
104 -2.459140 4 C pz 101 -2.190394 4 C s
162 1.832968 6 C pz 393 -1.787532 19 H s
74 1.419880 3 C py 159 1.401100 6 C s
Vector 49 Occ=0.000000D+00 E= 2.920156D-02
MO Center= 1.6D-01, -9.2D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.082845 5 C s 43 2.969699 2 C s
363 2.983776 16 H s 333 -2.713956 13 H s
103 2.693721 4 C py 275 2.620293 10 C s
159 -2.315672 6 C s 277 1.930514 10 C py
393 1.832360 19 H s 373 -1.796578 17 H s
Vector 50 Occ=0.000000D+00 E= 3.753341D-02
MO Center= -5.0D-02, -6.6D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.166601 2 C s 159 -2.363750 6 C s
383 2.360148 18 H s 75 -2.024174 3 C pz
373 -2.003620 17 H s 333 -1.739201 13 H s
72 -1.503869 3 C s 101 1.453826 4 C s
132 -1.236618 5 C py 103 1.217357 4 C py
Vector 51 Occ=0.000000D+00 E= 4.838185D-02
MO Center= -8.7D-02, -2.1D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.122753 3 C s 343 -3.617147 14 H s
393 -3.433408 19 H s 130 -3.253088 5 C s
363 3.191469 16 H s 333 2.745065 13 H s
373 -2.758550 17 H s 133 -2.447137 5 C pz
307 2.100808 11 C pz 103 -2.044089 4 C py
Vector 52 Occ=0.000000D+00 E= 5.668600D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.092958 14 H s 333 -4.241438 13 H s
132 -3.724988 5 C py 219 -3.014871 8 C py
101 2.741795 4 C s 103 2.727056 4 C py
393 -2.737841 19 H s 323 2.669566 12 H s
74 -2.215455 3 C py 353 -2.174066 15 H s
Vector 53 Occ=0.000000D+00 E= 6.014083D-02
MO Center= -1.3D-02, 3.6D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.875296 3 C s 130 -4.567085 5 C s
343 3.171907 14 H s 393 -2.971218 19 H s
104 -2.387512 4 C pz 333 -2.385511 13 H s
323 2.227282 12 H s 73 2.180939 3 C px
373 2.023869 17 H s 103 2.007251 4 C py
Vector 54 Occ=0.000000D+00 E= 6.679532D-02
MO Center= 5.3D-01, -7.6D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.351345 3 C s 43 -8.137965 2 C s
130 -6.213402 5 C s 101 -5.807254 4 C s
159 5.730936 6 C s 74 3.620726 3 C py
161 2.400579 6 C py 275 2.222406 10 C s
73 -1.952227 3 C px 46 1.840493 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.118320D-02
MO Center= -8.2D-01, 5.3D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.560531 3 C s 130 -8.460444 5 C s
101 -3.510816 4 C s 43 -3.222846 2 C s
104 -2.850180 4 C pz 75 -2.743884 3 C pz
159 2.391815 6 C s 307 2.357976 11 C pz
393 -2.319381 19 H s 102 2.223468 4 C px
Vector 56 Occ=0.000000D+00 E= 8.433414D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.187725 2 C s 75 -10.992455 3 C pz
159 -9.516441 6 C s 133 -8.538700 5 C pz
73 6.957706 3 C px 101 6.174299 4 C s
343 -5.644702 14 H s 131 5.524442 5 C px
130 -4.982532 5 C s 161 -4.408839 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663145D-02
MO Center= -6.6D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.876756 2 C s 159 -8.938364 6 C s
101 6.505719 4 C s 75 -5.573676 3 C pz
72 -4.738692 3 C s 74 -3.979730 3 C py
333 -3.937087 13 H s 132 -3.882583 5 C py
133 -3.486162 5 C pz 103 3.020468 4 C py
Vector 58 Occ=0.000000D+00 E= 9.585568D-02
MO Center= -2.7D-01, -8.9D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.807468 2 C s 219 6.586156 8 C py
306 -4.280637 11 C py 275 3.954008 10 C s
75 -3.738178 3 C pz 373 3.567510 17 H s
133 -3.441032 5 C pz 383 -3.236354 18 H s
393 -3.219707 19 H s 130 -2.963281 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010727D-01
MO Center= 3.7D-01, -3.9D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.598207 2 C s 219 5.223389 8 C py
159 -3.322516 6 C s 306 -3.055334 11 C py
275 3.008418 10 C s 131 2.887859 5 C px
160 -2.818866 6 C px 343 -2.828091 14 H s
133 -2.527383 5 C pz 75 -2.302295 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055440D-01
MO Center= -1.3D-01, -6.3D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.169992 2 C s 75 -9.560878 3 C pz
159 -9.192352 6 C s 275 -7.513969 10 C s
133 -7.473378 5 C pz 393 -6.535475 19 H s
130 -6.303590 5 C s 73 5.778738 3 C px
162 5.188207 6 C pz 101 5.101920 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122882D-01
MO Center= 5.9D-01, 1.1D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.985467 2 C s 72 -13.582587 3 C s
159 -12.537501 6 C s 132 -6.235987 5 C py
343 5.793511 14 H s 101 5.475318 4 C s
46 -4.655068 2 C pz 75 -4.604067 3 C pz
74 -4.272723 3 C py 161 -4.038108 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142491D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.894459 3 C s 275 8.879263 10 C s
307 6.250296 11 C pz 393 -6.198992 19 H s
130 -5.351036 5 C s 306 -4.777823 11 C py
305 -4.393902 11 C px 323 -3.790064 12 H s
75 -3.340022 3 C pz 74 3.024177 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188425D-01
MO Center= 4.0D-01, 5.9D-01, -8.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.112022 3 C s 130 -10.307231 5 C s
159 7.542780 6 C s 275 6.866842 10 C s
43 -6.355916 2 C s 101 -5.811585 4 C s
74 5.597700 3 C py 104 -3.840087 4 C pz
103 3.515591 4 C py 343 -3.359171 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260295D-01
MO Center= 4.7D-03, -1.7D+00, -5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.196461 3 C s 43 -14.757040 2 C s
130 -14.516712 5 C s 275 -12.242940 10 C s
159 12.131574 6 C s 219 -8.580474 8 C py
101 -7.352942 4 C s 162 5.848898 6 C pz
74 5.606848 3 C py 307 4.895336 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280483D-01
MO Center= -2.9D-01, -8.7D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.810595 2 C s 159 -9.410126 6 C s
72 -6.574437 3 C s 275 -5.438269 10 C s
101 5.136810 4 C s 75 -4.702573 3 C pz
219 4.367808 8 C py 73 4.192741 3 C px
306 -4.190581 11 C py 161 -3.773395 6 C py
Vector 66 Occ=0.000000D+00 E= 1.314990D-01
MO Center= -2.2D-01, 3.2D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.943196 3 C s 130 -6.569464 5 C s
43 4.577117 2 C s 323 -3.969416 12 H s
104 -3.827056 4 C pz 363 3.405286 16 H s
74 3.282560 3 C py 219 3.229103 8 C py
277 2.799364 10 C py 131 2.706806 5 C px
Vector 67 Occ=0.000000D+00 E= 1.396015D-01
MO Center= -5.8D-02, -9.1D-01, 3.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.367078 16 H s 277 4.021332 10 C py
373 -3.446963 17 H s 275 2.861751 10 C s
305 -2.413228 11 C px 306 2.351465 11 C py
74 -2.176720 3 C py 162 2.156350 6 C pz
43 -2.117372 2 C s 383 -2.055720 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405663D-01
MO Center= -5.4D-01, -4.8D-01, 6.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.577674 3 C s 43 -13.113057 2 C s
159 11.650972 6 C s 101 -7.340750 4 C s
74 6.593935 3 C py 130 -6.314663 5 C s
75 5.543684 3 C pz 46 5.230166 2 C pz
220 4.285092 8 C pz 161 4.261420 6 C py
Vector 69 Occ=0.000000D+00 E= 1.455026D-01
MO Center= -5.1D-01, 3.1D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.176945 2 C s 159 -10.515234 6 C s
132 -8.332215 5 C py 73 7.828421 3 C px
104 -7.635388 4 C pz 75 -7.361878 3 C pz
130 -7.295430 5 C s 46 -6.873609 2 C pz
323 6.158384 12 H s 101 6.075143 4 C s
Vector 70 Occ=0.000000D+00 E= 1.492204D-01
MO Center= -3.0D-01, 2.6D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.784170 3 C s 130 -6.536826 5 C s
104 -5.431534 4 C pz 323 4.950884 12 H s
103 -4.894486 4 C py 275 -4.916542 10 C s
101 -4.737316 4 C s 159 4.645981 6 C s
102 4.087754 4 C px 43 -3.869110 2 C s
Vector 71 Occ=0.000000D+00 E= 1.505169D-01
MO Center= 5.0D-01, 1.3D+00, -7.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.214601 2 C s 159 -9.421625 6 C s
103 8.844736 4 C py 132 -8.563519 5 C py
333 -8.600564 13 H s 75 -7.854521 3 C pz
101 7.458342 4 C s 130 -6.746884 5 C s
102 5.942333 4 C px 343 5.712587 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601595D-01
MO Center= 3.4D-02, 5.2D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.388794 14 H s 132 -7.199880 5 C py
162 -5.757480 6 C pz 72 -5.654408 3 C s
133 5.661090 5 C pz 220 4.567948 8 C pz
103 4.438543 4 C py 333 -3.758892 13 H s
43 3.253553 2 C s 393 -3.072229 19 H s
Vector 73 Occ=0.000000D+00 E= 1.638847D-01
MO Center= 4.6D-01, -2.5D-01, 3.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.800310 2 C s 72 -13.548826 3 C s
159 -13.115978 6 C s 75 -10.797064 3 C pz
101 9.341621 4 C s 130 5.192433 5 C s
133 -5.146751 5 C pz 307 4.478803 11 C pz
74 -4.316324 3 C py 219 -4.119112 8 C py
Vector 74 Occ=0.000000D+00 E= 1.642499D-01
MO Center= -4.3D-01, -1.0D+00, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.606719 3 C s 130 -24.788426 5 C s
104 -11.223263 4 C pz 101 -11.104954 4 C s
43 -9.823728 2 C s 74 9.782439 3 C py
159 9.222566 6 C s 393 -8.940855 19 H s
102 6.938820 4 C px 323 5.528868 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708156D-01
MO Center= 3.5D-01, -5.7D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.061391 3 C s 103 5.196656 4 C py
130 -5.083823 5 C s 43 -4.503581 2 C s
333 -4.353065 13 H s 306 3.855380 11 C py
343 3.485340 14 H s 307 3.371217 11 C pz
132 -3.160949 5 C py 45 2.931080 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809851D-01
MO Center= -4.2D-01, 5.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.923304 2 C s 130 -9.485509 5 C s
72 6.894351 3 C s 75 -6.601766 3 C pz
133 -6.172312 5 C pz 102 5.958363 4 C px
333 5.784026 13 H s 159 -5.017320 6 C s
104 -4.962308 4 C pz 103 -4.897462 4 C py
Vector 77 Occ=0.000000D+00 E= 1.823081D-01
MO Center= 5.0D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.561801 5 C s 43 -18.484934 2 C s
104 14.854746 4 C pz 72 -13.802444 3 C s
75 12.155102 3 C pz 159 9.935874 6 C s
132 8.394250 5 C py 73 -7.737581 3 C px
102 -7.618910 4 C px 131 -6.433032 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928406D-01
MO Center= 1.7D-01, 1.8D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.916380 2 C s 72 -17.327072 3 C s
159 -15.201377 6 C s 101 9.109768 4 C s
46 -6.083338 2 C pz 73 5.408415 3 C px
131 5.026671 5 C px 74 -4.646676 3 C py
104 -4.569753 4 C pz 130 4.383674 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977704D-01
MO Center= -8.1D-02, -3.4D-02, 9.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.509291 2 C s 75 -10.639555 3 C pz
130 -10.552592 5 C s 159 -10.497512 6 C s
73 10.188720 3 C px 161 -7.864491 6 C py
131 7.491574 5 C px 306 -6.534692 11 C py
133 -6.474805 5 C pz 104 -5.863150 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023520D-01
MO Center= 2.5D-01, 1.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.254076 3 C s 130 -37.167280 5 C s
104 -16.832578 4 C pz 101 -13.917480 4 C s
74 10.942611 3 C py 159 9.938505 6 C s
102 9.809338 4 C px 43 -8.214885 2 C s
161 6.802062 6 C py 132 -5.650556 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072522D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.790286 3 C s 130 -31.741932 5 C s
133 -14.408859 5 C pz 219 13.592534 8 C py
74 12.699398 3 C py 75 -12.704724 3 C pz
162 10.524463 6 C pz 104 -10.446234 4 C pz
101 -10.017897 4 C s 275 9.347349 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242360D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.064849 2 C s 159 -16.258020 6 C s
72 -11.827737 3 C s 132 -9.955989 5 C py
219 -8.556306 8 C py 104 -8.339975 4 C pz
46 -7.541486 2 C pz 162 6.178901 6 C pz
101 5.965422 4 C s 102 5.706942 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350436D-01
MO Center= 4.3D-01, -4.3D-01, 1.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.308832 3 C s 219 -12.612095 8 C py
275 -11.596453 10 C s 130 -9.052681 5 C s
73 6.974231 3 C px 220 -5.784267 8 C pz
104 -5.043552 4 C pz 75 -4.853719 3 C pz
213 4.418936 8 C s 217 4.301910 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411361D-01
MO Center= 4.0D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.979062 5 C s 72 47.430045 3 C s
104 -26.214768 4 C pz 75 -24.042833 3 C pz
43 18.900052 2 C s 102 18.383022 4 C px
133 -15.685744 5 C pz 132 -14.056390 5 C py
73 12.678033 3 C px 103 11.442460 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460813D-01
MO Center= 5.7D-02, -8.7D-02, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.373915 3 C s 101 -14.423650 4 C s
130 -14.436912 5 C s 159 13.337254 6 C s
43 -12.369238 2 C s 275 11.131346 10 C s
74 9.869270 3 C py 219 8.518069 8 C py
75 7.512365 3 C pz 104 -7.266633 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519065D-01
MO Center= 4.7D-01, -7.3D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.676161 5 C s 72 22.488079 3 C s
104 -12.494484 4 C pz 75 -11.764815 3 C pz
132 -11.001642 5 C py 73 10.775495 3 C px
219 -10.067034 8 C py 43 9.845204 2 C s
133 -6.848907 5 C pz 306 6.817106 11 C py
Vector 87 Occ=0.000000D+00 E= 2.577284D-01
MO Center= 2.3D-01, 2.6D-01, 6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.948390 3 C s 130 -18.925378 5 C s
104 -11.945731 4 C pz 219 10.687583 8 C py
306 -8.534581 11 C py 101 -7.600940 4 C s
74 7.457259 3 C py 393 -5.885426 19 H s
102 4.920726 4 C px 73 4.762422 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617444D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.852304 2 C s 72 -44.270932 3 C s
159 -40.772128 6 C s 101 25.702330 4 C s
75 -20.449750 3 C pz 74 -16.211861 3 C py
161 -14.925458 6 C py 73 12.533624 3 C px
162 -10.748826 6 C pz 130 10.681447 5 C s
Vector 89 Occ=0.000000D+00 E= 2.670979D-01
MO Center= -3.4D-01, 1.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.857295 2 C s 159 -38.783377 6 C s
72 -25.448400 3 C s 75 -25.235522 3 C pz
101 22.190902 4 C s 132 -18.297343 5 C py
73 14.814103 3 C px 275 10.745461 10 C s
104 -9.843512 4 C pz 74 -9.251248 3 C py
Vector 90 Occ=0.000000D+00 E= 2.723833D-01
MO Center= -2.9D-01, 5.6D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.341051 3 C s 130 -15.448395 5 C s
43 -10.140256 2 C s 101 -7.544126 4 C s
275 7.471683 10 C s 133 -7.344077 5 C pz
159 7.218496 6 C s 307 7.093228 11 C pz
162 6.976451 6 C pz 74 5.592735 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771057D-01
MO Center= 7.5D-01, 6.9D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.584732 2 C s 159 -29.619678 6 C s
75 -22.922795 3 C pz 133 -16.245169 5 C pz
73 14.009145 3 C px 101 13.573586 4 C s
130 -13.267444 5 C s 104 -11.565179 4 C pz
131 10.137293 5 C px 72 -8.807703 3 C s
Vector 92 Occ=0.000000D+00 E= 2.872899D-01
MO Center= -1.7D-02, -2.7D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.676544 3 C s 130 -24.779007 5 C s
275 -17.651489 10 C s 104 -13.887338 4 C pz
219 -10.129744 8 C py 102 8.763625 4 C px
132 -7.958091 5 C py 75 -7.108781 3 C pz
133 -6.456652 5 C pz 307 6.195432 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901738D-01
MO Center= -1.8D-01, 3.4D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.973052 2 C s 130 -19.391705 5 C s
75 -15.011234 3 C pz 72 13.631615 3 C s
275 -13.388934 10 C s 132 -12.290153 5 C py
104 -11.856936 4 C pz 159 -10.461228 6 C s
73 9.222366 3 C px 102 7.490218 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935694D-01
MO Center= 1.2D-02, 7.4D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.543479 3 C pz 307 10.348240 11 C pz
220 -10.293539 8 C pz 72 10.207536 3 C s
219 -10.246249 8 C py 130 -8.781469 5 C s
133 -7.623540 5 C pz 73 6.096978 3 C px
162 5.940646 6 C pz 104 -5.742389 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045447D-01
MO Center= -4.6D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.272345 5 C s 43 -28.382246 2 C s
72 -26.558893 3 C s 104 25.599182 4 C pz
75 22.710342 3 C pz 132 21.370018 5 C py
159 16.686189 6 C s 102 -16.306598 4 C px
73 -13.574222 3 C px 46 9.589970 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135912D-01
MO Center= -3.1D-01, -1.3D+00, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.287620 3 C s 130 -12.080849 5 C s
43 -11.895118 2 C s 159 10.007023 6 C s
101 -8.440274 4 C s 74 7.266874 3 C py
275 5.614840 10 C s 161 4.927711 6 C py
160 -3.767537 6 C px 213 -3.708836 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231216D-01
MO Center= -4.9D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.920095 3 C s 130 -32.259720 5 C s
43 -21.866863 2 C s 159 20.212475 6 C s
101 -17.496135 4 C s 104 -14.629516 4 C pz
74 13.307519 3 C py 161 9.900767 6 C py
102 9.327028 4 C px 219 -6.583501 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291274D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.679581 3 C s 130 -32.262355 5 C s
43 17.623987 2 C s 104 -15.747000 4 C pz
75 -13.465749 3 C pz 133 -13.474546 5 C pz
74 12.575435 3 C py 102 9.903365 4 C px
73 8.283437 3 C px 131 8.000970 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388733D-01
MO Center= 4.0D-01, -3.8D-03, 9.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.102141 5 C s 72 -8.238920 3 C s
246 -6.027359 9 O s 132 5.778437 5 C py
161 -5.738785 6 C py 104 5.656836 4 C pz
343 -5.359745 14 H s 101 5.310650 4 C s
126 5.108004 5 C s 219 5.131770 8 C py
Vector 100 Occ=0.000000D+00 E= 3.486937D-01
MO Center= 4.3D-01, -3.8D-01, -7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.240209 2 C s 159 -16.920580 6 C s
72 -16.593282 3 C s 74 -13.527404 3 C py
219 -11.683405 8 C py 101 10.495987 4 C s
132 -10.527069 5 C py 306 9.715896 11 C py
75 -6.259173 3 C pz 103 5.739743 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575345D-01
MO Center= 6.1D-01, -2.4D-01, -4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.354785 2 C s 72 -21.144294 3 C s
159 -18.315513 6 C s 75 -11.649075 3 C pz
103 -11.428440 4 C py 101 10.984255 4 C s
161 -10.212649 6 C py 246 -8.342756 9 O s
130 8.067912 5 C s 73 7.456621 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596365D-01
MO Center= -4.3D-01, 7.3D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.711164 3 C s 130 -22.662387 5 C s
159 21.548978 6 C s 43 -18.912219 2 C s
74 18.191134 3 C py 101 -15.903177 4 C s
306 -10.452580 11 C py 104 -8.195358 4 C pz
275 7.740404 10 C s 393 -6.596817 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634284D-01
MO Center= 1.2D-01, 7.0D-03, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.841903 2 C s 130 -12.231925 5 C s
104 -9.476105 4 C pz 132 -7.973675 5 C py
159 -7.696962 6 C s 75 -7.429462 3 C pz
102 6.199306 4 C px 72 5.727279 3 C s
103 5.382937 4 C py 188 -4.730862 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662592D-01
MO Center= -4.0D-02, 1.5D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.833594 2 C s 159 -20.393958 6 C s
75 -12.469382 3 C pz 162 -9.893701 6 C pz
104 -9.533714 4 C pz 72 -9.052861 3 C s
101 8.187974 4 C s 130 -8.199543 5 C s
73 7.830512 3 C px 161 -7.820455 6 C py
Vector 105 Occ=0.000000D+00 E= 3.810165D-01
MO Center= 9.4D-02, 1.3D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.851852 5 C s 72 21.570552 3 C s
43 10.493497 2 C s 104 -8.901130 4 C pz
132 -8.180365 5 C py 74 7.856042 3 C py
75 -7.504811 3 C pz 188 7.167692 7 O s
14 -5.969249 1 O s 102 5.956847 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864131D-01
MO Center= -2.8D-01, 2.3D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.473310 3 C s 130 -10.892253 5 C s
104 -5.758197 4 C pz 68 4.904964 3 C s
103 4.213509 4 C py 75 -3.734361 3 C pz
102 3.628451 4 C px 300 -3.442420 11 C s
275 -3.023744 10 C s 97 2.942630 4 C s
Vector 107 Occ=0.000000D+00 E= 3.925648D-01
MO Center= 3.1D-01, -3.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.657837 3 C s 159 23.154764 6 C s
43 -22.846739 2 C s 101 -16.089502 4 C s
130 -14.389869 5 C s 74 13.503284 3 C py
219 9.385113 8 C py 275 9.383263 10 C s
75 8.454288 3 C pz 306 -6.966842 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291613D-01
MO Center= -2.3D-01, -5.3D-01, 4.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.908284 5 C s 72 -12.167882 3 C s
75 11.898130 3 C pz 43 -10.594775 2 C s
104 8.183098 4 C pz 159 8.088626 6 C s
73 -7.272262 3 C px 133 6.616180 5 C pz
300 6.319157 11 C s 102 -5.350418 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382665D-01
MO Center= -2.2D-02, -7.9D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.974585 2 C s 159 -7.968278 6 C s
72 -6.571195 3 C s 75 -4.857977 3 C pz
306 -4.700984 11 C py 39 -4.610992 2 C s
300 4.411799 11 C s 219 3.805085 8 C py
188 3.708278 7 O s 101 3.507016 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478797D-01
MO Center= 3.1D-01, -2.3D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.765347 2 C s 159 -27.955828 6 C s
75 -20.781801 3 C pz 101 15.043373 4 C s
72 -13.481036 3 C s 73 12.287443 3 C px
74 -10.209949 3 C py 188 8.779617 7 O s
132 -8.606569 5 C py 133 -8.257957 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606563D-01
MO Center= 4.1D-02, 1.2D+00, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.038745 5 C s 72 -12.072338 3 C s
75 7.438677 3 C pz 104 5.766994 4 C pz
132 4.624422 5 C py 213 4.555954 8 C s
14 -4.441141 1 O s 73 -4.460434 3 C px
219 -4.324769 8 C py 275 -4.228491 10 C s
Vector 112 Occ=0.000000D+00 E= 4.663256D-01
MO Center= 7.9D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.473368 2 C s 300 6.795992 11 C s
159 -6.100265 6 C s 188 5.447150 7 O s
155 -5.386638 6 C s 97 -4.565551 4 C s
162 4.564824 6 C pz 213 -4.123935 8 C s
130 -3.738634 5 C s 75 -3.364994 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803529D-01
MO Center= -5.1D-01, 9.7D-01, 7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.760330 3 C s 43 -15.867865 2 C s
159 13.089254 6 C s 130 -10.399918 5 C s
39 -7.480513 2 C s 101 -7.151455 4 C s
14 5.418516 1 O s 126 5.265372 5 C s
188 -5.010313 7 O s 74 4.961750 3 C py
Vector 114 Occ=0.000000D+00 E= 4.841914D-01
MO Center= 1.3D-01, 6.1D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.559157 2 C s 219 -4.340029 8 C py
300 4.246265 11 C s 126 4.083274 5 C s
97 -4.006260 4 C s 75 -3.973745 3 C pz
159 -3.630421 6 C s 271 -3.291534 10 C s
275 -3.135962 10 C s 101 3.113061 4 C s
Vector 115 Occ=0.000000D+00 E= 5.045147D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.626444 4 C s 75 12.458555 3 C pz
130 12.027079 5 C s 43 -9.779888 2 C s
126 -8.253443 5 C s 159 8.218875 6 C s
73 -7.882664 3 C px 132 7.314228 5 C py
300 6.969764 11 C s 72 -5.945361 3 C s
center of mass
--------------
x = 0.06263141 y = 0.06894031 z = 0.08846373
moments of inertia (a.u.)
------------------
2950.156958593674 383.440694807073 677.251750352547
383.440694807073 1630.445478843083 -892.778094841126
677.251750352547 -892.778094841126 2143.081163665087
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.628996 -2.685412 -2.685412 5.999820
1 0 1 0 -0.867625 -0.668791 -0.668791 0.469957
1 0 0 1 -1.522803 -1.919301 -1.919301 2.315799
2 2 0 0 -47.749593 -136.210474 -136.210474 224.671355
2 1 1 0 5.486279 98.720872 98.720872 -191.955465
2 1 0 1 -1.853504 181.297171 181.297171 -364.447845
2 0 2 0 -51.895296 -500.213997 -500.213997 948.532699
2 0 1 1 -6.292805 -239.271027 -239.271027 472.249248
2 0 0 2 -46.115628 -355.412663 -355.412663 664.709698
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.528943 5.172829 4.741197 0.000010 0.000004 0.000005
2 C -2.311791 2.942319 4.271996 0.000017 -0.000017 0.000009
3 C -0.986282 1.898340 2.058049 -0.000150 0.000008 -0.000101
4 C 0.161473 3.479833 0.281665 -0.000021 0.000022 -0.000028
5 C 1.398928 2.419626 -1.754070 0.000097 -0.000010 0.000078
6 C 1.529014 -0.200345 -2.076739 -0.000634 0.000017 -0.000383
7 O 2.844762 -1.230480 -4.048506 0.000046 0.000014 0.000001
8 C 0.337400 -1.809674 -0.330534 0.001782 -0.000027 0.000399
9 O 0.330400 -4.385332 -0.383227 -0.003120 0.000046 -0.000392
10 C 0.480655 -5.747941 -2.716775 0.001502 -0.000031 0.000117
11 C -0.886538 -0.710646 1.721458 0.000457 -0.000024 0.000288
12 H -3.140750 1.505590 5.550215 -0.000015 0.000007 -0.000002
13 H 0.073644 5.503335 0.533410 -0.000016 -0.000001 -0.000002
14 H 2.324589 3.617386 -3.134612 0.000028 -0.000010 0.000010
15 H 3.530092 0.105577 -5.073801 -0.000092 0.000005 -0.000052
16 H 0.022036 -7.688562 -2.227620 0.000211 -0.000036 0.000054
17 H 2.360690 -5.656735 -3.534344 -0.000055 0.000168 -0.000104
18 H -0.899197 -5.038440 -4.073570 -0.000120 -0.000136 0.000056
19 H -1.778184 -1.963411 3.070105 0.000073 -0.000001 0.000048
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.40 |
----------------------------------------
| WALL | 0.01 | 15.41 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 41 -535.49140089 -1.6D-06 0.00082 0.00013 0.00245 0.00891 2490.8
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 1.21163 0.00000
2 Stretch 2 3 1.47302 0.00000
3 Stretch 2 12 1.10814 0.00000
4 Stretch 3 4 1.39747 -0.00000
5 Stretch 3 11 1.39306 -0.00000
6 Stretch 4 5 1.37988 -0.00000
7 Stretch 4 13 1.08005 -0.00000
8 Stretch 5 6 1.39860 0.00000
9 Stretch 5 14 1.08415 0.00000
10 Stretch 6 7 1.36772 0.00001
11 Stretch 6 8 1.40597 0.00000
12 Stretch 7 15 0.96217 -0.00000
13 Stretch 8 9 1.36327 -0.00000
14 Stretch 8 11 1.39170 0.00001
15 Stretch 9 10 1.43218 -0.00000
16 Stretch 10 16 1.08650 -0.00000
17 Stretch 10 17 1.08594 -0.00000
18 Stretch 10 18 1.09071 -0.00000
19 Stretch 11 19 1.08233 0.00000
20 Bend 1 2 3 124.99522 -0.00000
21 Bend 1 2 12 120.38052 -0.00000
22 Bend 2 3 4 121.15538 0.00000
23 Bend 2 3 11 119.43480 -0.00000
24 Bend 3 2 12 114.62425 0.00001
25 Bend 3 4 5 119.20306 -0.00001
26 Bend 3 4 13 119.47594 -0.00000
27 Bend 3 11 8 122.11054 0.00001
28 Bend 3 11 19 120.41160 -0.00000
29 Bend 4 3 11 119.40889 0.00000
30 Bend 4 5 6 121.44737 0.00001
31 Bend 4 5 14 120.18414 0.00000
32 Bend 5 4 13 121.31988 0.00001
33 Bend 5 6 7 120.88318 -0.00002
34 Bend 5 6 8 119.87653 -0.00000
35 Bend 6 5 14 118.36179 -0.00001
36 Bend 6 7 15 109.22021 -0.00001
37 Bend 6 8 9 126.39607 0.00006
38 Bend 6 8 11 117.93076 -0.00001
39 Bend 7 6 8 119.22853 0.00002
40 Bend 8 9 10 121.38929 0.00007
41 Bend 8 11 19 117.47772 -0.00000
42 Bend 9 8 11 115.62614 -0.00005
43 Bend 9 10 16 104.95432 -0.00002
44 Bend 9 10 17 111.83869 -0.00000
45 Bend 9 10 18 110.92255 0.00002
46 Bend 16 10 17 109.97184 -0.00000
47 Bend 16 10 18 109.42945 0.00001
48 Bend 17 10 18 109.61894 -0.00001
49 Torsion 1 2 3 4 0.16092 0.00000
50 Torsion 1 2 3 11 -179.48862 -0.00001
51 Torsion 2 3 4 5 179.52563 -0.00001
52 Torsion 2 3 4 13 -0.09391 -0.00001
53 Torsion 2 3 11 8 -179.98138 -0.00000
54 Torsion 2 3 11 19 0.15876 -0.00000
55 Torsion 3 4 5 6 -0.00892 0.00002
56 Torsion 3 4 5 14 -179.05200 -0.00001
57 Torsion 3 11 8 6 0.91747 0.00000
58 Torsion 3 11 8 9 178.58428 0.00007
59 Torsion 4 3 2 12 -179.81236 0.00000
60 Torsion 4 3 11 8 0.36290 -0.00002
61 Torsion 4 3 11 19 -179.49696 -0.00002
62 Torsion 4 5 6 7 -177.42766 -0.00006
63 Torsion 4 5 6 8 1.31548 -0.00004
64 Torsion 5 4 3 11 -0.82474 0.00001
65 Torsion 5 6 7 15 -1.75898 -0.00004
66 Torsion 5 6 8 9 -179.11938 -0.00005
67 Torsion 5 6 8 11 -1.73305 0.00003
68 Torsion 6 5 4 13 179.60336 0.00002
69 Torsion 6 8 9 10 -29.89929 0.00082
70 Torsion 6 8 11 19 -179.21876 -0.00000
71 Torsion 7 6 5 14 1.63233 -0.00003
72 Torsion 7 6 8 9 -0.35541 -0.00003
73 Torsion 7 6 8 11 177.03092 0.00005
74 Torsion 8 6 5 14 -179.62453 -0.00001
75 Torsion 8 6 7 15 179.48985 -0.00006
76 Torsion 8 9 10 16 -167.86197 -0.00022
77 Torsion 8 9 10 17 72.93512 -0.00021
78 Torsion 8 9 10 18 -49.78054 -0.00021
79 Torsion 9 8 11 19 -1.55195 0.00007
80 Torsion 10 9 8 11 152.66182 0.00074
81 Torsion 11 3 2 12 0.53810 -0.00001
82 Torsion 11 3 4 13 179.55572 0.00001
83 Torsion 13 4 5 14 0.56028 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.0D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29353E-07
Largest S eigenvalue : 8.44652E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.55D-06 6.04D-06 8.45D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2183.0
Time prior to 1st pass: 2183.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913892014 -1.12D+03 5.02D-05 7.45D-05 2187.9
d= 0,ls=0.0,diis 2 -535.4914025236 -1.33D-05 3.40D-06 5.76D-07 2192.9
d= 0,ls=0.0,diis 3 -535.4914026505 -1.27D-07 1.02D-06 1.34D-07 2197.9
Total DFT energy = -535.491402650504
One electron energy = -1881.099129389360
Coulomb energy = 836.463484774290
Exchange-Corr. energy = -72.238191608221
Nuclear repulsion energy = 581.382433572787
Numeric. integr. density = 79.999990757214
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019335D+01
MO Center= -2.8D-01, 1.3D+00, 7.1D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.434561 3 C s 88 -0.359218 4 C s
60 0.348005 3 C s 89 -0.287719 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097659D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467112 7 O s 184 0.319985 7 O s
238 0.182293 9 O s 176 -0.158516 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070950D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469841 9 O s 242 0.325519 9 O s
180 -0.200620 7 O s 184 -0.163087 7 O s
213 0.158553 8 C s 234 -0.158658 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046836D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483225 1 O s 10 0.315302 1 O s
35 0.215130 2 C s 2 -0.164866 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780811D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221789 3 C s 296 0.216810 11 C s
93 0.209624 4 C s 122 0.198390 5 C s
151 0.173766 6 C s 209 0.172669 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804416D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260075 8 C s 93 0.236895 4 C s
122 0.202791 5 C s 267 0.192490 10 C s
296 -0.177741 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784006D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270845 3 C s 151 -0.249868 6 C s
122 -0.210216 5 C s 296 0.175624 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111372D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332575 10 C s 93 -0.170184 4 C s
151 0.156746 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672291D-01
MO Center= 7.0D-02, -7.6D-02, 1.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218255 11 C s 35 0.201523 2 C s
151 0.174428 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445794D-01
MO Center= 7.9D-02, 7.4D-01, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229572 4 C s 35 -0.188930 2 C s
122 -0.188159 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805178D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223955 2 C s 209 0.171800 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745860D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194211 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343034D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121594 9 O py 38 0.120312 2 C pz
321 0.111032 12 H s 96 -0.109493 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088075D-01
MO Center= -1.4D-02, -5.1D-01, 6.3D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163260 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911696D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192334 3 C s 130 -0.154849 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815182D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181243 9 O px 268 0.180274 10 C px
243 0.156710 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594810D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139225 6 C s 299 0.137906 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.502089D-01
MO Center= -1.2D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127050 7 O py 298 0.119673 11 C py
8 0.119062 1 O py 10 0.115417 1 O s
391 -0.115604 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449549D-01
MO Center= 4.7D-02, -7.3D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140200 10 C py 268 0.127252 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342918D-01
MO Center= 4.7D-01, -3.5D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192430 7 O px 185 0.168255 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216405D-01
MO Center= -7.9D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190882 1 O py 72 -0.178758 3 C s
182 -0.163984 7 O py
Vector 32 Occ=2.000000D+00 E=-4.066018D-01
MO Center= -7.1D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219194 1 O px 36 0.188331 2 C px
11 0.182038 1 O px
Vector 33 Occ=2.000000D+00 E=-3.957957D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194307 7 O py 186 0.160085 7 O py
96 -0.150967 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857665D-01
MO Center= 7.0D-03, 2.2D-01, 1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183282 4 C py 66 -0.154226 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702781D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146439 7 O px 185 0.136047 7 O px
239 -0.132045 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437742D-01
MO Center= 1.2D-01, -6.2D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188326 9 O pz 245 0.174594 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.264289D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252866 9 O px 243 0.239006 9 O px
235 0.174163 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661350D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188940 5 C px 297 -0.178703 11 C px
127 0.167380 5 C px 301 -0.156341 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620374D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325183 1 O pz 13 0.302895 1 O pz
5 0.225158 1 O pz 43 0.204776 2 C s
7 -0.179729 1 O px 11 -0.167534 1 O px
322 -0.164583 12 H s
Vector 40 Occ=2.000000D+00 E=-2.359341D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207349 9 O px 243 0.203604 9 O px
210 -0.162163 8 C px 214 -0.157484 8 C px
Vector 41 Occ=0.000000D+00 E=-6.741235D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274303 2 C px 156 0.208490 6 C px
11 -0.201581 1 O px 36 0.202366 2 C px
102 -0.188237 4 C px 7 -0.186182 1 O px
73 0.184999 3 C px 42 0.167092 2 C pz
152 0.156420 6 C px 158 0.153522 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.008488D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.531700 8 C py 305 -0.477225 11 C px
275 0.469849 10 C s 131 -0.427983 5 C px
220 0.427301 8 C pz 102 0.340513 4 C px
218 0.341906 8 C px 307 -0.315351 11 C pz
133 -0.303650 5 C pz 127 -0.280312 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471627D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718578 14 H s 275 -1.548966 10 C s
43 -1.092359 2 C s 353 1.088871 15 H s
133 1.073111 5 C pz 75 0.908941 3 C pz
131 -0.780130 5 C px 219 -0.693961 8 C py
383 0.572827 18 H s 132 -0.567410 5 C py
Vector 44 Occ=0.000000D+00 E=-3.146895D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.215837 10 C s 43 1.840902 2 C s
393 -1.614506 19 H s 383 -1.487823 18 H s
130 -1.381078 5 C s 363 -1.386886 16 H s
343 1.123461 14 H s 75 -1.075253 3 C pz
306 -1.052035 11 C py 307 1.048070 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.503677D-03
MO Center= -3.4D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.510931 3 C s 343 -2.392263 14 H s
43 2.347465 2 C s 133 -2.061490 5 C pz
393 -1.997328 19 H s 323 -1.956406 12 H s
75 -1.691800 3 C pz 130 -1.418716 5 C s
306 -1.376562 11 C py 131 1.354672 5 C px
Vector 46 Occ=0.000000D+00 E= 1.491777D-02
MO Center= -5.7D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.255635 5 C s 275 2.228887 10 C s
333 -2.209748 13 H s 393 2.088857 19 H s
43 -1.897430 2 C s 343 -1.676857 14 H s
72 -1.626047 3 C s 306 1.561736 11 C py
103 1.476335 4 C py 383 -1.242861 18 H s
Vector 47 Occ=0.000000D+00 E= 2.314643D-02
MO Center= -1.4D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.499515 3 C s 130 -2.409509 5 C s
383 -2.382627 18 H s 363 2.175668 16 H s
275 -1.728052 10 C s 373 1.541890 17 H s
219 -1.223983 8 C py 75 -1.155882 3 C pz
102 0.955625 4 C px 104 -0.899985 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.731112D-02
MO Center= -3.0D-01, -1.5D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.529851 3 C s 130 -5.312790 5 C s
323 2.875264 12 H s 104 -2.463625 4 C pz
43 -2.446239 2 C s 101 -2.186902 4 C s
162 1.824658 6 C pz 393 -1.798180 19 H s
74 1.420678 3 C py 159 1.403783 6 C s
Vector 49 Occ=0.000000D+00 E= 2.924468D-02
MO Center= 1.7D-01, -8.9D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.090532 5 C s 43 2.987197 2 C s
363 2.962555 16 H s 333 -2.718027 13 H s
103 2.696135 4 C py 275 2.609284 10 C s
159 -2.330675 6 C s 277 1.916437 10 C py
393 1.828408 19 H s 373 -1.782813 17 H s
Vector 50 Occ=0.000000D+00 E= 3.753102D-02
MO Center= -5.7D-02, -6.5D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.211457 2 C s 159 -2.396688 6 C s
383 2.363003 18 H s 75 -2.032003 3 C pz
373 -1.985582 17 H s 333 -1.765314 13 H s
72 -1.548503 3 C s 101 1.479693 4 C s
132 -1.252410 5 C py 103 1.235431 4 C py
Vector 51 Occ=0.000000D+00 E= 4.843399D-02
MO Center= -8.2D-02, -2.3D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.092011 3 C s 343 -3.589551 14 H s
393 -3.443716 19 H s 130 -3.274363 5 C s
363 3.183998 16 H s 373 -2.771961 17 H s
333 2.712337 13 H s 133 -2.453510 5 C pz
307 2.105877 11 C pz 103 -2.022274 4 C py
Vector 52 Occ=0.000000D+00 E= 5.665605D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.090935 14 H s 333 -4.236154 13 H s
132 -3.705350 5 C py 219 -3.012763 8 C py
101 2.730267 4 C s 103 2.720417 4 C py
393 -2.709380 19 H s 323 2.654139 12 H s
74 -2.212900 3 C py 353 -2.164856 15 H s
Vector 53 Occ=0.000000D+00 E= 6.017475D-02
MO Center= -5.7D-03, 3.6D-01, 9.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.871842 3 C s 130 -4.553979 5 C s
343 3.204547 14 H s 393 -2.970590 19 H s
333 -2.401856 13 H s 104 -2.373816 4 C pz
323 2.231763 12 H s 73 2.155027 3 C px
103 2.018992 4 C py 373 2.024690 17 H s
Vector 54 Occ=0.000000D+00 E= 6.680853D-02
MO Center= 5.3D-01, -6.4D-02, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.238540 3 C s 43 -8.111710 2 C s
130 -6.156873 5 C s 101 -5.791575 4 C s
159 5.717757 6 C s 74 3.611169 3 C py
161 2.415630 6 C py 275 2.237159 10 C s
73 -1.975385 3 C px 46 1.838750 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.113664D-02
MO Center= -8.3D-01, 4.7D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.630892 3 C s 130 -8.513638 5 C s
101 -3.542494 4 C s 43 -3.278831 2 C s
104 -2.859308 4 C pz 75 -2.745736 3 C pz
159 2.440340 6 C s 307 2.380945 11 C pz
393 -2.334677 19 H s 102 2.239143 4 C px
Vector 56 Occ=0.000000D+00 E= 8.435557D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.979447 2 C s 75 -10.904661 3 C pz
159 -9.377630 6 C s 133 -8.502505 5 C pz
73 6.911427 3 C px 101 6.084457 4 C s
343 -5.640032 14 H s 131 5.501937 5 C px
130 -4.969846 5 C s 161 -4.394887 6 C py
Vector 57 Occ=0.000000D+00 E= 8.664019D-02
MO Center= -5.4D-02, 9.8D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.982810 2 C s 159 -9.005326 6 C s
101 6.559746 4 C s 75 -5.639646 3 C pz
72 -4.743117 3 C s 74 -3.995337 3 C py
333 -3.932078 13 H s 132 -3.911627 5 C py
133 -3.546694 5 C pz 73 3.029956 3 C px
Vector 58 Occ=0.000000D+00 E= 9.590573D-02
MO Center= -2.6D-01, -8.8D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.887675 2 C s 219 6.643024 8 C py
306 -4.299124 11 C py 275 4.001467 10 C s
75 -3.757275 3 C pz 373 3.572310 17 H s
133 -3.453912 5 C pz 383 -3.229572 18 H s
393 -3.215701 19 H s 130 -2.969398 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010568D-01
MO Center= 3.7D-01, -4.0D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.508851 2 C s 219 5.158671 8 C py
159 -3.280674 6 C s 306 -2.998271 11 C py
275 2.978855 10 C s 131 2.890301 5 C px
160 -2.830251 6 C px 343 -2.824033 14 H s
133 -2.522568 5 C pz 75 -2.280096 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054485D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.125029 2 C s 75 -9.495060 3 C pz
159 -9.168211 6 C s 133 -7.441897 5 C pz
275 -7.420623 10 C s 393 -6.519395 19 H s
130 -6.170556 5 C s 73 5.729284 3 C px
162 5.171730 6 C pz 101 5.096277 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122921D-01
MO Center= 5.8D-01, 1.1D+00, -7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.962409 2 C s 72 -13.678050 3 C s
159 -12.568111 6 C s 132 -6.247097 5 C py
343 5.802650 14 H s 101 5.483120 4 C s
46 -4.684792 2 C pz 75 -4.546234 3 C pz
74 -4.302243 3 C py 161 -4.035122 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142579D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.802516 3 C s 275 8.828385 10 C s
307 6.274787 11 C pz 393 -6.239541 19 H s
130 -5.417236 5 C s 306 -4.797610 11 C py
305 -4.407664 11 C px 323 -3.766223 12 H s
75 -3.430813 3 C pz 74 2.982429 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188631D-01
MO Center= 4.0D-01, 5.9D-01, -7.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.256848 3 C s 130 -10.466082 5 C s
159 7.530326 6 C s 275 6.694310 10 C s
43 -6.287393 2 C s 101 -5.795587 4 C s
74 5.621993 3 C py 104 -3.910199 4 C pz
103 3.514092 4 C py 343 -3.368178 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260532D-01
MO Center= 1.4D-02, -1.8D+00, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.956848 3 C s 130 -14.566992 5 C s
43 -14.361480 2 C s 275 -12.390087 10 C s
159 11.888632 6 C s 219 -8.509251 8 C py
101 -7.221948 4 C s 162 5.822212 6 C pz
74 5.587182 3 C py 307 4.966837 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280330D-01
MO Center= -3.0D-01, -8.6D-01, -3.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.059602 2 C s 159 -9.633494 6 C s
72 -6.998518 3 C s 275 -5.378937 10 C s
101 5.293455 4 C s 75 -4.731484 3 C pz
219 4.432733 8 C py 73 4.222264 3 C px
306 -4.192229 11 C py 161 -3.873942 6 C py
Vector 66 Occ=0.000000D+00 E= 1.315069D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.636563 3 C s 130 -6.418997 5 C s
43 4.697701 2 C s 323 -3.964217 12 H s
104 -3.780945 4 C pz 363 3.419587 16 H s
219 3.333441 8 C py 74 3.230911 3 C py
277 2.859843 10 C py 131 2.680654 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395849D-01
MO Center= -5.6D-02, -8.7D-01, 5.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.259344 16 H s 277 3.970151 10 C py
373 -3.452133 17 H s 275 2.934077 10 C s
305 -2.451975 11 C px 43 -2.404566 2 C s
306 2.332449 11 C py 162 2.094309 6 C pz
72 2.058771 3 C s 74 -1.994353 3 C py
Vector 68 Occ=0.000000D+00 E= 1.405816D-01
MO Center= -5.4D-01, -4.9D-01, 4.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.682754 3 C s 43 -13.200381 2 C s
159 11.781040 6 C s 101 -7.373367 4 C s
74 6.695304 3 C py 130 -6.345257 5 C s
75 5.564840 3 C pz 46 5.288749 2 C pz
161 4.299476 6 C py 220 4.251605 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.454924D-01
MO Center= -5.1D-01, 3.2D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.071950 2 C s 159 -10.472574 6 C s
132 -8.342137 5 C py 73 7.818906 3 C px
104 -7.581582 4 C pz 75 -7.294479 3 C pz
130 -7.197705 5 C s 46 -6.829017 2 C pz
323 6.131907 12 H s 393 -6.097718 19 H s
Vector 70 Occ=0.000000D+00 E= 1.492167D-01
MO Center= -2.9D-01, 2.2D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.788854 3 C s 130 -6.761390 5 C s
104 -5.582676 4 C pz 275 -5.009594 10 C s
323 4.939505 12 H s 103 -4.670742 4 C py
101 -4.564206 4 C s 159 4.425567 6 C s
102 4.227447 4 C px 393 -3.843284 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504703D-01
MO Center= 4.9D-01, 1.3D+00, -5.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.384890 2 C s 159 -9.578174 6 C s
103 8.930493 4 C py 333 -8.685734 13 H s
132 -8.616070 5 C py 75 -7.903973 3 C pz
101 7.596331 4 C s 130 -6.608582 5 C s
102 5.872550 4 C px 343 5.690852 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601448D-01
MO Center= 4.3D-02, 5.4D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.368760 14 H s 132 -7.190322 5 C py
72 -6.196170 3 C s 162 -5.804915 6 C pz
133 5.649228 5 C pz 220 4.496922 8 C pz
103 4.432749 4 C py 333 -3.775880 13 H s
43 3.559196 2 C s 353 -3.030981 15 H s
Vector 73 Occ=0.000000D+00 E= 1.639481D-01
MO Center= 5.1D-01, -3.1D-02, 7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.331984 3 C s 43 -17.501472 2 C s
159 14.702546 6 C s 101 -11.290590 4 C s
75 10.150927 3 C pz 130 -9.676824 5 C s
74 6.083186 3 C py 133 4.629967 5 C pz
219 4.321734 8 C py 44 -3.902223 2 C px
Vector 74 Occ=0.000000D+00 E= 1.642060D-01
MO Center= -4.9D-01, -1.2D+00, 5.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.376025 3 C s 130 -23.384634 5 C s
104 -10.832497 4 C pz 393 -9.577203 19 H s
101 -9.135879 4 C s 74 8.787488 3 C py
102 7.303741 4 C px 43 -6.651128 2 C s
159 6.594082 6 C s 307 5.985227 11 C pz
Vector 75 Occ=0.000000D+00 E= 1.708527D-01
MO Center= 3.5D-01, -5.7D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.763339 3 C s 103 5.197820 4 C py
130 -4.849833 5 C s 43 -4.529111 2 C s
333 -4.376711 13 H s 306 3.863515 11 C py
343 3.524943 14 H s 307 3.362338 11 C pz
132 -3.149972 5 C py 45 2.933895 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809497D-01
MO Center= -4.4D-01, 5.4D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.253732 2 C s 130 -9.800057 5 C s
72 7.070612 3 C s 75 -6.816955 3 C pz
133 -6.219406 5 C pz 102 6.095143 4 C px
333 5.712881 13 H s 104 -5.223278 4 C pz
159 -5.211681 6 C s 103 -4.804815 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824591D-01
MO Center= 5.2D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.400680 5 C s 43 -18.152757 2 C s
104 14.792412 4 C pz 72 -13.736829 3 C s
75 11.946858 3 C pz 159 9.759343 6 C s
132 8.412099 5 C py 73 -7.729875 3 C px
102 -7.481664 4 C px 131 -6.436212 5 C px
Vector 78 Occ=0.000000D+00 E= 1.927944D-01
MO Center= 1.7D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.844741 2 C s 72 -17.058674 3 C s
159 -15.138587 6 C s 101 9.036217 4 C s
46 -6.037816 2 C pz 73 5.440827 3 C px
131 5.064472 5 C px 104 -4.606613 4 C pz
74 -4.545482 3 C py 130 4.263022 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977789D-01
MO Center= -8.4D-02, -1.4D-02, 9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.595703 2 C s 75 -10.609205 3 C pz
159 -10.632260 6 C s 73 10.135839 3 C px
130 -10.003488 5 C s 161 -8.013462 6 C py
131 7.442797 5 C px 306 -6.609688 11 C py
133 -6.433182 5 C pz 104 -5.584138 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024524D-01
MO Center= 2.5D-01, 9.2D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.585327 3 C s 130 -37.731229 5 C s
104 -17.050361 4 C pz 101 -13.928637 4 C s
74 11.145560 3 C py 102 9.937256 4 C px
159 9.766533 6 C s 43 -7.826856 2 C s
161 6.653554 6 C py 75 -5.809179 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072672D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.444893 3 C s 130 -31.532576 5 C s
133 -14.381667 5 C pz 219 13.559900 8 C py
75 -12.686918 3 C pz 74 12.622938 3 C py
162 10.511139 6 C pz 104 -10.362143 4 C pz
101 -9.911056 4 C s 275 9.347767 10 C s
Vector 82 Occ=0.000000D+00 E= 2.240907D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.225478 2 C s 159 -16.347357 6 C s
72 -11.686294 3 C s 132 -10.036213 5 C py
219 -8.613635 8 C py 104 -8.461563 4 C pz
46 -7.583345 2 C pz 162 6.173601 6 C pz
101 6.020701 4 C s 102 5.773824 4 C px
Vector 83 Occ=0.000000D+00 E= 2.349993D-01
MO Center= 4.3D-01, -4.3D-01, 4.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.360510 3 C s 219 -12.572089 8 C py
275 -11.522180 10 C s 130 -9.071364 5 C s
73 6.948768 3 C px 220 -5.776130 8 C pz
104 -5.042772 4 C pz 75 -4.816390 3 C pz
213 4.421195 8 C s 217 4.307678 8 C s
Vector 84 Occ=0.000000D+00 E= 2.410667D-01
MO Center= 3.7D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.098566 5 C s 72 47.549409 3 C s
104 -26.267668 4 C pz 75 -24.060281 3 C pz
43 18.846231 2 C s 102 18.435283 4 C px
133 -15.701252 5 C pz 132 -14.078025 5 C py
73 12.684498 3 C px 103 11.441660 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461240D-01
MO Center= 6.0D-02, -8.9D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.275904 3 C s 130 -14.495279 5 C s
101 -14.408968 4 C s 159 13.249000 6 C s
43 -12.247505 2 C s 275 11.203725 10 C s
74 9.832544 3 C py 219 8.496876 8 C py
75 7.494778 3 C pz 104 -7.304628 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519608D-01
MO Center= 4.7D-01, -6.3D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.225908 5 C s 72 -21.988799 3 C s
104 12.282072 4 C pz 75 11.755939 3 C pz
132 10.935653 5 C py 73 -10.800134 3 C px
219 10.195472 8 C py 43 -9.905097 2 C s
306 -6.930171 11 C py 133 6.860292 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.576798D-01
MO Center= 2.3D-01, 2.6D-01, 6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.945681 3 C s 130 -18.756385 5 C s
104 -11.785238 4 C pz 219 10.677041 8 C py
306 -8.483014 11 C py 101 -7.644611 4 C s
74 7.479945 3 C py 393 -5.880789 19 H s
102 4.824438 4 C px 73 4.695619 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617160D-01
MO Center= 1.6D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.088573 2 C s 72 -44.267375 3 C s
159 -40.989200 6 C s 101 25.801419 4 C s
75 -20.582011 3 C pz 74 -16.243368 3 C py
161 -15.016713 6 C py 73 12.617663 3 C px
130 10.701354 5 C s 162 -10.677067 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670901D-01
MO Center= -3.5D-01, 1.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.423289 2 C s 159 -38.545648 6 C s
72 -25.424491 3 C s 75 -24.985930 3 C pz
101 22.133118 4 C s 132 -18.245847 5 C py
73 14.681241 3 C px 275 10.705186 10 C s
104 -9.684560 4 C pz 74 -9.235249 3 C py
Vector 90 Occ=0.000000D+00 E= 2.723727D-01
MO Center= -3.0D-01, 5.5D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.217664 3 C s 130 -15.152339 5 C s
43 -10.616388 2 C s 101 -7.641364 4 C s
159 7.532732 6 C s 275 7.526334 10 C s
133 -7.210786 5 C pz 162 7.093402 6 C pz
307 7.121664 11 C pz 74 5.635884 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771286D-01
MO Center= 7.6D-01, 7.5D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.759007 2 C s 159 -29.721411 6 C s
75 -23.112314 3 C pz 133 -16.402661 5 C pz
73 14.141300 3 C px 101 13.588940 4 C s
130 -13.568836 5 C s 104 -11.787158 4 C pz
131 10.223521 5 C px 161 -8.825167 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872517D-01
MO Center= -2.3D-02, -2.9D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.903485 3 C s 130 -25.127302 5 C s
275 -17.656723 10 C s 104 -14.083624 4 C pz
219 -10.092526 8 C py 102 8.885294 4 C px
132 -8.115843 5 C py 75 -7.242564 3 C pz
133 -6.455710 5 C pz 307 6.274927 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901758D-01
MO Center= -1.7D-01, 3.5D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.972560 2 C s 130 -19.427288 5 C s
75 -15.055889 3 C pz 72 13.689486 3 C s
275 -13.374765 10 C s 132 -12.309450 5 C py
104 -11.924257 4 C pz 159 -10.471034 6 C s
73 9.263341 3 C px 102 7.531401 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935016D-01
MO Center= 2.8D-03, 7.6D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.260487 3 C pz 307 10.287355 11 C pz
219 -10.211589 8 C py 220 -10.189180 8 C pz
72 10.047726 3 C s 130 -8.447523 5 C s
133 -7.501741 5 C pz 73 5.931878 3 C px
162 5.933290 6 C pz 104 -5.555737 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045305D-01
MO Center= -4.1D-02, 6.4D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.336040 5 C s 43 -28.510830 2 C s
72 -26.561198 3 C s 104 25.665389 4 C pz
75 22.790106 3 C pz 132 21.414546 5 C py
159 16.765755 6 C s 102 -16.352895 4 C px
73 -13.644189 3 C px 46 9.608647 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135594D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.304589 3 C s 130 -12.216010 5 C s
43 -11.768097 2 C s 159 9.944912 6 C s
101 -8.400497 4 C s 74 7.253307 3 C py
275 5.612393 10 C s 161 4.939392 6 C py
160 -3.770589 6 C px 213 -3.686965 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231004D-01
MO Center= -5.2D-02, -4.5D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.868402 3 C s 130 -32.348349 5 C s
43 -21.771459 2 C s 159 20.183195 6 C s
101 -17.485414 4 C s 104 -14.642316 4 C pz
74 13.340901 3 C py 161 9.881676 6 C py
102 9.327760 4 C px 219 -6.568765 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290237D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.720446 3 C s 130 -32.226670 5 C s
43 17.383906 2 C s 104 -15.710856 4 C pz
75 -13.349495 3 C pz 133 -13.406205 5 C pz
74 12.632822 3 C py 102 9.881621 4 C px
73 8.218692 3 C px 188 8.017225 7 O s
Vector 99 Occ=0.000000D+00 E= 3.388858D-01
MO Center= 4.0D-01, -7.7D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.843068 5 C s 72 -7.901316 3 C s
246 -6.009469 9 O s 132 5.750366 5 C py
161 -5.722931 6 C py 104 5.510161 4 C pz
343 -5.372982 14 H s 101 5.226336 4 C s
219 5.135622 8 C py 126 5.090825 5 C s
Vector 100 Occ=0.000000D+00 E= 3.485918D-01
MO Center= 4.4D-01, -3.8D-01, -7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.312527 2 C s 159 -17.026641 6 C s
72 -16.671886 3 C s 74 -13.554243 3 C py
219 -11.683353 8 C py 132 -10.571489 5 C py
101 10.501139 4 C s 306 9.691929 11 C py
75 -6.279163 3 C pz 103 5.705766 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575774D-01
MO Center= 5.9D-01, -2.3D-01, -3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.469416 2 C s 72 -19.691374 3 C s
159 -17.444116 6 C s 103 -11.718827 4 C py
75 -11.415281 3 C pz 101 10.358787 4 C s
161 -10.086734 6 C py 246 -8.392611 9 O s
393 -7.554291 19 H s 130 7.491057 5 C s
Vector 102 Occ=0.000000D+00 E= 3.595894D-01
MO Center= -4.3D-01, 8.7D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.215661 3 C s 130 -23.070280 5 C s
159 21.901487 6 C s 43 -19.238112 2 C s
74 18.327256 3 C py 101 -16.139813 4 C s
306 -10.202544 11 C py 104 -8.301670 4 C pz
275 7.828651 10 C s 393 -6.327208 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634162D-01
MO Center= 1.3D-01, -5.8D-03, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.250926 2 C s 130 -12.069420 5 C s
104 -9.496921 4 C pz 159 -8.044627 6 C s
132 -7.968676 5 C py 75 -7.637307 3 C pz
102 6.203796 4 C px 72 5.330809 3 C s
103 5.244978 4 C py 188 -4.659240 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662800D-01
MO Center= -4.5D-02, 1.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.754178 2 C s 159 -20.371206 6 C s
75 -12.415659 3 C pz 162 -9.851155 6 C pz
104 -9.495909 4 C pz 72 -9.046483 3 C s
101 8.187714 4 C s 130 -8.112673 5 C s
73 7.798580 3 C px 161 -7.824180 6 C py
Vector 105 Occ=0.000000D+00 E= 3.810927D-01
MO Center= 9.4D-02, 1.1D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.963337 5 C s 72 21.713254 3 C s
43 10.476209 2 C s 104 -8.981865 4 C pz
132 -8.208758 5 C py 74 7.859308 3 C py
75 -7.553080 3 C pz 188 7.198473 7 O s
102 5.998001 4 C px 14 -5.954761 1 O s
Vector 106 Occ=0.000000D+00 E= 3.864376D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.978016 3 C s 130 -10.593310 5 C s
104 -5.660293 4 C pz 68 4.882033 3 C s
103 4.122367 4 C py 75 -3.747858 3 C pz
102 3.566094 4 C px 300 -3.399239 11 C s
275 -3.062917 10 C s 97 2.932644 4 C s
Vector 107 Occ=0.000000D+00 E= 3.926956D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.647966 3 C s 159 23.263316 6 C s
43 -22.967191 2 C s 101 -16.152891 4 C s
130 -14.414262 5 C s 74 13.525246 3 C py
219 9.413507 8 C py 275 9.438366 10 C s
75 8.483925 3 C pz 306 -6.973570 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291088D-01
MO Center= -2.3D-01, -5.5D-01, -6.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.928026 5 C s 72 -12.123604 3 C s
75 11.938929 3 C pz 43 -10.723961 2 C s
104 8.218397 4 C pz 159 8.154570 6 C s
73 -7.302810 3 C px 133 6.638340 5 C pz
300 6.259764 11 C s 102 -5.375321 4 C px
Vector 109 Occ=0.000000D+00 E= 4.384437D-01
MO Center= -2.6D-02, -8.0D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.704391 2 C s 159 -7.747845 6 C s
72 -6.579926 3 C s 306 -4.754184 11 C py
39 -4.609506 2 C s 75 -4.604880 3 C pz
300 4.538528 11 C s 219 3.798464 8 C py
188 3.659006 7 O s 101 3.408651 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479917D-01
MO Center= 3.1D-01, -2.0D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.004901 2 C s 159 -28.129951 6 C s
75 -20.875230 3 C pz 101 15.163299 4 C s
72 -13.556345 3 C s 73 12.366510 3 C px
74 -10.217025 3 C py 188 8.851578 7 O s
132 -8.684960 5 C py 133 -8.327723 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606317D-01
MO Center= 4.4D-02, 1.2D+00, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.071195 5 C s 72 -11.858634 3 C s
75 7.627328 3 C pz 104 5.823381 4 C pz
132 4.732407 5 C py 43 -4.607035 2 C s
213 4.627093 8 C s 73 -4.586155 3 C px
14 -4.451608 1 O s 219 -4.245620 8 C py
Vector 112 Occ=0.000000D+00 E= 4.662833D-01
MO Center= 7.7D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.328431 2 C s 300 6.846693 11 C s
159 -6.017870 6 C s 188 5.376910 7 O s
155 -5.332898 6 C s 97 -4.535782 4 C s
162 4.533517 6 C pz 213 -4.069448 8 C s
130 -3.373370 5 C s 75 -3.186650 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802716D-01
MO Center= -5.1D-01, 9.7D-01, 7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.802093 3 C s 43 -15.838670 2 C s
159 13.098775 6 C s 130 -10.524079 5 C s
39 -7.463899 2 C s 101 -7.191015 4 C s
14 5.409544 1 O s 126 5.280840 5 C s
74 5.009815 3 C py 188 -4.977838 7 O s
Vector 114 Occ=0.000000D+00 E= 4.842583D-01
MO Center= 1.3D-01, 6.2D-01, -2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.371312 2 C s 219 -4.336814 8 C py
300 4.226592 11 C s 126 4.109009 5 C s
97 -3.979657 4 C s 75 -3.915811 3 C pz
159 -3.471162 6 C s 271 -3.333286 10 C s
275 -3.105868 10 C s 101 3.024215 4 C s
Vector 115 Occ=0.000000D+00 E= 5.044555D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.610413 4 C s 75 12.452277 3 C pz
130 12.041401 5 C s 43 -9.756800 2 C s
126 -8.251757 5 C s 159 8.186932 6 C s
73 -7.886566 3 C px 132 7.305098 5 C py
300 6.970656 11 C s 72 -6.006858 3 C s
center of mass
--------------
x = 0.06307498 y = 0.06894918 z = 0.08835241
moments of inertia (a.u.)
------------------
2949.700314859507 383.420896440182 677.382329271330
383.420896440182 1630.482041600136 -892.575381502187
677.382329271330 -892.575381502187 2143.459169999330
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.629936 -2.700595 -2.700595 6.031126
1 0 1 0 -0.866962 -0.668781 -0.668781 0.470599
1 0 0 1 -1.522211 -1.915158 -1.915158 2.308106
2 2 0 0 -47.737240 -136.328034 -136.328034 224.918828
2 1 1 0 5.494533 98.701459 98.701459 -191.908386
2 1 0 1 -1.858668 181.325111 181.325111 -364.508890
2 0 2 0 -51.895457 -500.201735 -500.201735 948.508013
2 0 1 1 -6.292917 -239.218790 -239.218790 472.144663
2 0 0 2 -46.129190 -355.303384 -355.303384 664.477579
Line search:
step= 1.00 grad=-2.0D-06 hess= 2.6D-07 energy= -535.491403 mode=accept
new step= 1.00 predicted energy= -535.491403
--------
Step 42
--------
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 -1.33866411 2.73717801 2.50856946
2 C 6.0000 -1.22380551 1.55686425 2.26014523
3 C 6.0000 -0.52191760 1.00450402 1.08881504
4 C 6.0000 0.08569199 1.84146526 0.14901303
5 C 6.0000 0.74087405 1.28051559 -0.92808549
6 C 6.0000 0.80999134 -0.10591457 -1.09878045
7 O 8.0000 1.50645119 -0.65087688 -2.14213415
8 C 6.0000 0.17922450 -0.95762377 -0.17494171
9 O 8.0000 0.17599500 -2.32063525 -0.20265746
10 C 6.0000 0.25303649 -3.04172540 -1.43766215
11 C 6.0000 -0.46898391 -0.37609946 0.91063877
12 H 1.0000 -1.66289191 0.79653925 2.93622495
13 H 1.0000 0.03908654 2.91225173 0.28224472
14 H 1.0000 1.23073732 1.91440933 -1.65856667
15 H 1.0000 1.87143430 0.05621834 -2.68303850
16 H 1.0000 0.01668613 -4.06973092 -1.17725946
17 H 1.0000 1.24535048 -2.98872932 -1.87546374
18 H 1.0000 -0.48278570 -2.67007145 -2.15194634
19 H 1.0000 -0.94100711 -1.03909915 1.62412579
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3824335728
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0311262675 0.4705992306 2.3081059225
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29353E-07
Largest S eigenvalue : 8.44652E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.55D-06 6.04D-06 8.45D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2198.2
Time prior to 1st pass: 2198.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4914026584 -1.12D+03 1.25D-06 7.54D-08 2203.2
d= 0,ls=0.0,diis 2 -535.4914026330 2.54D-08 8.36D-07 2.94D-07 2208.1
Total DFT energy = -535.491402633019
One electron energy = -1881.098953615493
Coulomb energy = 836.463272586818
Exchange-Corr. energy = -72.238155177131
Nuclear repulsion energy = 581.382433572787
Numeric. integr. density = 79.999990757411
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019336D+01
MO Center= -2.9D-01, 1.3D+00, 7.2D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.441667 3 C s 60 0.353694 3 C s
88 -0.350383 4 C s 89 -0.280643 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097678D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467207 7 O s 184 0.320060 7 O s
238 0.182079 9 O s 176 -0.158548 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070944D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469923 9 O s 242 0.325564 9 O s
180 -0.200409 7 O s 184 -0.162942 7 O s
213 0.158531 8 C s 234 -0.158685 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046824D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483220 1 O s 10 0.315301 1 O s
35 0.215134 2 C s 2 -0.164864 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780858D-01
MO Center= 8.5D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221776 3 C s 296 0.216780 11 C s
93 0.209643 4 C s 122 0.198421 5 C s
151 0.173787 6 C s 209 0.172650 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804413D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.260015 8 C s 93 0.236871 4 C s
122 0.202951 5 C s 267 0.192440 10 C s
296 -0.177893 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784063D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270910 3 C s 151 -0.249906 6 C s
122 -0.210049 5 C s 296 0.175494 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111357D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332572 10 C s 93 -0.170165 4 C s
151 0.156758 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672304D-01
MO Center= 7.0D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218268 11 C s 35 0.201481 2 C s
151 0.174393 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445863D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229577 4 C s 35 -0.188957 2 C s
122 -0.188131 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805159D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223983 2 C s 209 0.171828 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745972D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194179 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343057D-01
MO Center= -9.2D-02, 8.5D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121595 9 O py 38 0.120292 2 C pz
321 0.111015 12 H s 96 -0.109505 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088037D-01
MO Center= -1.4D-02, -5.1D-01, 6.3D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163262 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911713D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192326 3 C s 130 -0.154839 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815140D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181220 9 O px 268 0.180251 10 C px
243 0.156691 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594818D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139215 6 C s 299 0.137915 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.502097D-01
MO Center= -1.1D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127192 7 O py 298 0.119698 11 C py
8 0.118866 1 O py 10 0.115252 1 O s
391 -0.115599 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449533D-01
MO Center= 4.7D-02, -7.3D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140243 10 C py 268 0.127342 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342994D-01
MO Center= 4.7D-01, -3.5D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192458 7 O px 185 0.168278 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216397D-01
MO Center= -7.9D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190911 1 O py 72 -0.178775 3 C s
182 -0.164040 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065987D-01
MO Center= -7.1D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219173 1 O px 36 0.188329 2 C px
11 0.182021 1 O px
Vector 33 Occ=2.000000D+00 E=-3.958029D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194273 7 O py 186 0.160052 7 O py
96 -0.150938 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857685D-01
MO Center= 6.8D-03, 2.2D-01, 1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183294 4 C py 66 -0.154266 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702773D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146419 7 O px 185 0.136029 7 O px
239 -0.132023 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437744D-01
MO Center= 1.2D-01, -6.2D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188332 9 O pz 245 0.174598 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.264264D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252866 9 O px 243 0.239006 9 O px
235 0.174163 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661382D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188934 5 C px 297 -0.178711 11 C px
127 0.167381 5 C px 301 -0.156345 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620271D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325185 1 O pz 13 0.302899 1 O pz
5 0.225159 1 O pz 43 0.204774 2 C s
7 -0.179783 1 O px 11 -0.167585 1 O px
322 -0.164598 12 H s
Vector 40 Occ=2.000000D+00 E=-2.359369D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207369 9 O px 243 0.203623 9 O px
210 -0.162157 8 C px 214 -0.157480 8 C px
Vector 41 Occ=0.000000D+00 E=-6.741147D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274281 2 C px 156 0.208498 6 C px
11 -0.201575 1 O px 36 0.202351 2 C px
102 -0.188241 4 C px 7 -0.186177 1 O px
73 0.185014 3 C px 42 0.167080 2 C pz
152 0.156428 6 C px 158 0.153533 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.008781D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.531675 8 C py 305 -0.477181 11 C px
275 0.469783 10 C s 131 -0.428005 5 C px
220 0.427280 8 C pz 102 0.340530 4 C px
218 0.341872 8 C px 307 -0.315337 11 C pz
133 -0.303668 5 C pz 127 -0.280326 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472074D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718481 14 H s 275 -1.548660 10 C s
43 -1.092112 2 C s 353 1.088864 15 H s
133 1.072984 5 C pz 75 0.908760 3 C pz
131 -0.780036 5 C px 219 -0.693875 8 C py
383 0.572718 18 H s 132 -0.567434 5 C py
Vector 44 Occ=0.000000D+00 E=-3.146779D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.216183 10 C s 43 1.840922 2 C s
393 -1.614191 19 H s 383 -1.487989 18 H s
130 -1.381082 5 C s 363 -1.386846 16 H s
343 1.123629 14 H s 75 -1.075261 3 C pz
306 -1.051858 11 C py 307 1.047902 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.503777D-03
MO Center= -3.4D-01, 5.7D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.510764 3 C s 343 -2.392581 14 H s
43 2.347344 2 C s 133 -2.061545 5 C pz
393 -1.997179 19 H s 323 -1.956176 12 H s
75 -1.691841 3 C pz 130 -1.418534 5 C s
306 -1.376458 11 C py 131 1.354765 5 C px
Vector 46 Occ=0.000000D+00 E= 1.491687D-02
MO Center= -6.0D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.256250 5 C s 275 2.229173 10 C s
333 -2.209332 13 H s 393 2.089301 19 H s
43 -1.897857 2 C s 343 -1.676499 14 H s
72 -1.626919 3 C s 306 1.562038 11 C py
103 1.476007 4 C py 383 -1.242877 18 H s
Vector 47 Occ=0.000000D+00 E= 2.314637D-02
MO Center= -1.4D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.499902 3 C s 130 -2.409723 5 C s
383 -2.382729 18 H s 363 2.175539 16 H s
275 -1.728264 10 C s 373 1.542203 17 H s
219 -1.224064 8 C py 75 -1.155900 3 C pz
102 0.955637 4 C px 104 -0.900108 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.731237D-02
MO Center= -3.0D-01, -1.5D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.530101 3 C s 130 -5.313750 5 C s
323 2.874975 12 H s 104 -2.463887 4 C pz
43 -2.445497 2 C s 101 -2.186839 4 C s
162 1.824965 6 C pz 393 -1.797447 19 H s
74 1.420811 3 C py 159 1.403129 6 C s
Vector 49 Occ=0.000000D+00 E= 2.924449D-02
MO Center= 1.7D-01, -8.9D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.088956 5 C s 43 2.988423 2 C s
363 2.962702 16 H s 333 -2.718031 13 H s
103 2.696045 4 C py 275 2.609420 10 C s
159 -2.331461 6 C s 277 1.916573 10 C py
393 1.829014 19 H s 373 -1.783179 17 H s
Vector 50 Occ=0.000000D+00 E= 3.753081D-02
MO Center= -5.8D-02, -6.5D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.211406 2 C s 159 -2.396631 6 C s
383 2.363032 18 H s 75 -2.031985 3 C pz
373 -1.985479 17 H s 333 -1.765208 13 H s
72 -1.548415 3 C s 101 1.479676 4 C s
132 -1.252356 5 C py 103 1.235337 4 C py
Vector 51 Occ=0.000000D+00 E= 4.843446D-02
MO Center= -8.2D-02, -2.3D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.092035 3 C s 343 -3.590328 14 H s
393 -3.443433 19 H s 130 -3.274322 5 C s
363 3.183937 16 H s 373 -2.771914 17 H s
333 2.713257 13 H s 133 -2.453863 5 C pz
307 2.105772 11 C pz 103 -2.022883 4 C py
Vector 52 Occ=0.000000D+00 E= 5.665562D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.090206 14 H s 333 -4.235661 13 H s
132 -3.705230 5 C py 219 -3.012996 8 C py
101 2.730794 4 C s 103 2.719903 4 C py
393 -2.709536 19 H s 323 2.654107 12 H s
74 -2.213174 3 C py 353 -2.164663 15 H s
Vector 53 Occ=0.000000D+00 E= 6.017487D-02
MO Center= -5.9D-03, 3.6D-01, 9.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.871904 3 C s 130 -4.553936 5 C s
343 3.204735 14 H s 393 -2.971015 19 H s
333 -2.402039 13 H s 104 -2.373849 4 C pz
323 2.232115 12 H s 73 2.154954 3 C px
103 2.019060 4 C py 373 2.024398 17 H s
Vector 54 Occ=0.000000D+00 E= 6.680698D-02
MO Center= 5.3D-01, -6.5D-02, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.234690 3 C s 43 -8.110230 2 C s
130 -6.153976 5 C s 101 -5.790107 4 C s
159 5.716682 6 C s 74 3.610141 3 C py
161 2.415432 6 C py 275 2.236843 10 C s
73 -1.975959 3 C px 46 1.838414 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.113621D-02
MO Center= -8.3D-01, 4.6D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.633798 3 C s 130 -8.515549 5 C s
101 -3.544016 4 C s 43 -3.280900 2 C s
104 -2.859770 4 C pz 75 -2.745512 3 C pz
159 2.441795 6 C s 307 2.381320 11 C pz
393 -2.335057 19 H s 102 2.239654 4 C px
Vector 56 Occ=0.000000D+00 E= 8.435232D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.984054 2 C s 75 -10.906654 3 C pz
159 -9.380739 6 C s 133 -8.503853 5 C pz
73 6.912405 3 C px 101 6.086670 4 C s
343 -5.639693 14 H s 131 5.502544 5 C px
130 -4.970621 5 C s 161 -4.395060 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663927D-02
MO Center= -5.4D-02, 9.8D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.977011 2 C s 159 -9.002161 6 C s
101 6.557691 4 C s 75 -5.635271 3 C pz
72 -4.744332 3 C s 74 -3.994846 3 C py
333 -3.932434 13 H s 132 -3.910530 5 C py
133 -3.543452 5 C pz 73 3.027142 3 C px
Vector 58 Occ=0.000000D+00 E= 9.590647D-02
MO Center= -2.6D-01, -8.8D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.886026 2 C s 219 6.643006 8 C py
306 -4.298896 11 C py 275 4.001507 10 C s
75 -3.756497 3 C pz 373 3.572380 17 H s
133 -3.453390 5 C pz 383 -3.229718 18 H s
393 -3.215442 19 H s 130 -2.969080 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010559D-01
MO Center= 3.7D-01, -4.0D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.505383 2 C s 219 5.159121 8 C py
159 -3.278250 6 C s 306 -2.997874 11 C py
275 2.979525 10 C s 131 2.889877 5 C px
160 -2.830261 6 C px 343 -2.824035 14 H s
133 -2.521566 5 C pz 75 -2.278369 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054478D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.121827 2 C s 75 -9.493840 3 C pz
159 -9.165877 6 C s 133 -7.441778 5 C pz
275 -7.420364 10 C s 393 -6.518972 19 H s
130 -6.170327 5 C s 73 5.728442 3 C px
162 5.171824 6 C pz 101 5.094891 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122901D-01
MO Center= 5.8D-01, 1.1D+00, -7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.964839 2 C s 72 -13.677356 3 C s
159 -12.569583 6 C s 132 -6.247867 5 C py
343 5.802316 14 H s 101 5.483906 4 C s
46 -4.685107 2 C pz 75 -4.547969 3 C pz
74 -4.302043 3 C py 161 -4.035481 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142596D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.801045 3 C s 275 8.828731 10 C s
307 6.275012 11 C pz 393 -6.239705 19 H s
130 -5.417403 5 C s 306 -4.797799 11 C py
305 -4.407738 11 C px 323 -3.766023 12 H s
75 -3.432264 3 C pz 74 2.981842 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188626D-01
MO Center= 4.0D-01, 5.9D-01, -7.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.253840 3 C s 130 -10.465127 5 C s
159 7.528407 6 C s 275 6.694594 10 C s
43 -6.285173 2 C s 101 -5.794532 4 C s
74 5.620946 3 C py 104 -3.910205 4 C pz
103 3.513932 4 C py 343 -3.367332 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260540D-01
MO Center= 1.4D-02, -1.8D+00, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.959711 3 C s 130 -14.567708 5 C s
43 -14.364506 2 C s 275 -12.389483 10 C s
159 11.890868 6 C s 219 -8.509583 8 C py
101 -7.223240 4 C s 162 5.822821 6 C pz
74 5.587966 3 C py 307 4.966869 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280332D-01
MO Center= -3.0D-01, -8.6D-01, -3.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.056653 2 C s 159 -9.631539 6 C s
72 -6.995633 3 C s 275 -5.379520 10 C s
101 5.292315 4 C s 75 -4.731093 3 C pz
219 4.431887 8 C py 73 4.222256 3 C px
306 -4.192147 11 C py 161 -3.873321 6 C py
Vector 66 Occ=0.000000D+00 E= 1.315069D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.638703 3 C s 130 -6.420615 5 C s
43 4.698415 2 C s 323 -3.964841 12 H s
104 -3.781497 4 C pz 363 3.420057 16 H s
219 3.333466 8 C py 74 3.231489 3 C py
277 2.859881 10 C py 131 2.680931 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395849D-01
MO Center= -5.6D-02, -8.7D-01, 5.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.258861 16 H s 277 3.969566 10 C py
373 -3.452156 17 H s 275 2.933626 10 C s
305 -2.452789 11 C px 43 -2.403186 2 C s
306 2.331688 11 C py 162 2.094545 6 C pz
72 2.059842 3 C s 74 -1.994196 3 C py
Vector 68 Occ=0.000000D+00 E= 1.405812D-01
MO Center= -5.4D-01, -4.9D-01, 4.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.682948 3 C s 43 -13.197862 2 C s
159 11.779433 6 C s 101 -7.372224 4 C s
74 6.695036 3 C py 130 -6.346954 5 C s
75 5.563407 3 C pz 46 5.287434 2 C pz
161 4.299662 6 C py 220 4.251154 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.454928D-01
MO Center= -5.1D-01, 3.2D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.078169 2 C s 159 -10.477654 6 C s
132 -8.343834 5 C py 73 7.819786 3 C px
104 -7.580187 4 C pz 75 -7.296930 3 C pz
130 -7.194590 5 C s 46 -6.829878 2 C pz
323 6.131008 12 H s 393 -6.097012 19 H s
Vector 70 Occ=0.000000D+00 E= 1.492170D-01
MO Center= -2.9D-01, 2.2D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.786650 3 C s 130 -6.765037 5 C s
104 -5.585990 4 C pz 275 -5.012426 10 C s
323 4.939844 12 H s 103 -4.666021 4 C py
101 -4.558840 4 C s 159 4.418518 6 C s
102 4.230454 4 C px 393 -3.843188 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504684D-01
MO Center= 4.9D-01, 1.3D+00, -5.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.386475 2 C s 159 -9.580338 6 C s
103 8.932746 4 C py 333 -8.687441 13 H s
132 -8.616985 5 C py 75 -7.904168 3 C pz
101 7.598513 4 C s 130 -6.605513 5 C s
102 5.870743 4 C px 343 5.691020 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601439D-01
MO Center= 4.3D-02, 5.4D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.369201 14 H s 132 -7.188492 5 C py
72 -6.195878 3 C s 162 -5.806668 6 C pz
133 5.651575 5 C pz 220 4.497934 8 C pz
103 4.432304 4 C py 333 -3.775420 13 H s
43 3.554121 2 C s 353 -3.031369 15 H s
Vector 73 Occ=0.000000D+00 E= 1.639480D-01
MO Center= 5.1D-01, -3.0D-02, 7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.352585 3 C s 43 -17.508318 2 C s
159 14.708762 6 C s 101 -11.297781 4 C s
75 10.149199 3 C pz 130 -9.691617 5 C s
74 6.089488 3 C py 133 4.627590 5 C pz
219 4.322598 8 C py 44 -3.902317 2 C px
Vector 74 Occ=0.000000D+00 E= 1.642069D-01
MO Center= -4.9D-01, -1.2D+00, 5.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.363311 3 C s 130 -23.378266 5 C s
104 -10.830328 4 C pz 393 -9.579456 19 H s
101 -9.128989 4 C s 74 8.783104 3 C py
102 7.304290 4 C px 43 -6.641650 2 C s
159 6.585514 6 C s 307 5.987138 11 C pz
Vector 75 Occ=0.000000D+00 E= 1.708529D-01
MO Center= 3.5D-01, -5.7D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.762849 3 C s 103 5.197730 4 C py
130 -4.849466 5 C s 43 -4.529615 2 C s
333 -4.376611 13 H s 306 3.863715 11 C py
343 3.525229 14 H s 307 3.362380 11 C pz
132 -3.150019 5 C py 45 2.934079 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809497D-01
MO Center= -4.4D-01, 5.4D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.241589 2 C s 130 -9.793234 5 C s
72 7.069311 3 C s 75 -6.810769 3 C pz
133 -6.216602 5 C pz 102 6.092423 4 C px
333 5.713402 13 H s 104 -5.217075 4 C pz
159 -5.204255 6 C s 103 -4.805867 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824586D-01
MO Center= 5.2D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.404820 5 C s 43 -18.161552 2 C s
104 14.795131 4 C pz 72 -13.737883 3 C s
75 11.950783 3 C pz 159 9.763807 6 C s
132 8.413196 5 C py 73 -7.731368 3 C px
102 -7.484401 4 C px 131 -6.437222 5 C px
Vector 78 Occ=0.000000D+00 E= 1.927930D-01
MO Center= 1.7D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.840310 2 C s 72 -17.053697 3 C s
159 -15.135415 6 C s 101 9.033763 4 C s
46 -6.036711 2 C pz 73 5.439624 3 C px
131 5.063852 5 C px 104 -4.606291 4 C pz
74 -4.543979 3 C py 130 4.260809 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977791D-01
MO Center= -8.4D-02, -1.4D-02, 9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.597497 2 C s 75 -10.608879 3 C pz
159 -10.633300 6 C s 73 10.136052 3 C px
130 -10.001565 5 C s 161 -8.013920 6 C py
131 7.442722 5 C px 306 -6.610110 11 C py
133 -6.432931 5 C pz 104 -5.583708 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024525D-01
MO Center= 2.5D-01, 9.2D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.586054 3 C s 130 -37.733038 5 C s
104 -17.051646 4 C pz 101 -13.928262 4 C s
74 11.145742 3 C py 102 9.938146 4 C px
159 9.765120 6 C s 43 -7.824415 2 C s
161 6.652998 6 C py 75 -5.810584 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072651D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.445352 3 C s 130 -31.531198 5 C s
133 -14.380375 5 C pz 219 13.559389 8 C py
74 12.623245 3 C py 75 -12.685193 3 C pz
162 10.510904 6 C pz 104 -10.360405 4 C pz
101 -9.912260 4 C s 275 9.347851 10 C s
Vector 82 Occ=0.000000D+00 E= 2.240910D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.226859 2 C s 159 -16.348429 6 C s
72 -11.690945 3 C s 132 -10.035660 5 C py
219 -8.611965 8 C py 104 -8.460282 4 C pz
46 -7.583681 2 C pz 162 6.173115 6 C pz
101 6.021530 4 C s 102 5.773067 4 C px
Vector 83 Occ=0.000000D+00 E= 2.349995D-01
MO Center= 4.3D-01, -4.3D-01, 4.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.354740 3 C s 219 -12.573183 8 C py
275 -11.522711 10 C s 130 -9.066866 5 C s
73 6.948787 3 C px 220 -5.776025 8 C pz
104 -5.040843 4 C pz 75 -4.815694 3 C pz
213 4.420961 8 C s 217 4.307969 8 C s
Vector 84 Occ=0.000000D+00 E= 2.410648D-01
MO Center= 3.7D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.093390 5 C s 72 47.542683 3 C s
104 -26.265063 4 C pz 75 -24.062110 3 C pz
43 18.849768 2 C s 102 18.433271 4 C px
133 -15.702472 5 C pz 132 -14.077858 5 C py
73 12.686166 3 C px 103 11.442013 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461240D-01
MO Center= 6.0D-02, -8.9D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.287498 3 C s 130 -14.506169 5 C s
101 -14.410418 4 C s 159 13.248983 6 C s
43 -12.245135 2 C s 275 11.203583 10 C s
74 9.834776 3 C py 219 8.497216 8 C py
75 7.490057 3 C pz 104 -7.310274 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519583D-01
MO Center= 4.7D-01, -6.3D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.222955 5 C s 72 -21.990006 3 C s
104 12.279133 4 C pz 75 11.750869 3 C pz
132 10.935307 5 C py 73 -10.795558 3 C px
219 10.198476 8 C py 43 -9.895478 2 C s
306 -6.932556 11 C py 133 6.856848 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.576772D-01
MO Center= 2.3D-01, 2.6D-01, 6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.947361 3 C s 130 -18.764669 5 C s
104 -11.790240 4 C pz 219 10.674502 8 C py
306 -8.481058 11 C py 101 -7.640174 4 C s
74 7.477568 3 C py 393 -5.880065 19 H s
102 4.826886 4 C px 73 4.702579 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617156D-01
MO Center= 1.6D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.094577 2 C s 72 -44.271999 3 C s
159 -40.993954 6 C s 101 25.804311 4 C s
75 -20.584675 3 C pz 74 -16.245178 3 C py
161 -15.017642 6 C py 73 12.618993 3 C px
130 10.702299 5 C s 162 -10.677057 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670911D-01
MO Center= -3.5D-01, 1.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.420336 2 C s 159 -38.543430 6 C s
72 -25.419440 3 C s 75 -24.986276 3 C pz
101 22.131799 4 C s 132 -18.245652 5 C py
73 14.681278 3 C px 275 10.705660 10 C s
104 -9.684781 4 C pz 74 -9.234152 3 C py
Vector 90 Occ=0.000000D+00 E= 2.723735D-01
MO Center= -3.0D-01, 5.5D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.218333 3 C s 130 -15.152934 5 C s
43 -10.614442 2 C s 101 -7.640536 4 C s
159 7.530679 6 C s 275 7.523278 10 C s
133 -7.214131 5 C pz 162 7.093600 6 C pz
307 7.120341 11 C pz 74 5.634740 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771260D-01
MO Center= 7.6D-01, 7.5D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.757799 2 C s 159 -29.719631 6 C s
75 -23.112367 3 C pz 133 -16.403140 5 C pz
73 14.141372 3 C px 101 13.587718 4 C s
130 -13.572701 5 C s 104 -11.788996 4 C pz
131 10.223703 5 C px 161 -8.824243 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872513D-01
MO Center= -2.3D-02, -2.9D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.907035 3 C s 130 -25.131991 5 C s
275 -17.659714 10 C s 104 -14.086818 4 C pz
219 -10.095369 8 C py 102 8.887329 4 C px
132 -8.118839 5 C py 75 -7.246618 3 C pz
133 -6.457059 5 C pz 307 6.277531 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901765D-01
MO Center= -1.7D-01, 3.5D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.968423 2 C s 130 -19.425094 5 C s
75 -15.054470 3 C pz 72 13.689286 3 C s
275 -13.372344 10 C s 132 -12.307316 5 C py
104 -11.922748 4 C pz 159 -10.469065 6 C s
73 9.262660 3 C px 102 7.530345 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935003D-01
MO Center= 2.5D-03, 7.6D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.254116 3 C pz 307 10.284687 11 C pz
219 -10.208876 8 C py 220 -10.186758 8 C pz
72 10.039588 3 C s 130 -8.437901 5 C s
133 -7.498067 5 C pz 73 5.928277 3 C px
162 5.931899 6 C pz 104 -5.549849 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045303D-01
MO Center= -4.1D-02, 6.4D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.339551 5 C s 43 -28.511208 2 C s
72 -26.565195 3 C s 104 25.667432 4 C pz
75 22.791283 3 C pz 132 21.415080 5 C py
159 16.765815 6 C s 102 -16.354255 4 C px
73 -13.644810 3 C px 46 9.608940 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135611D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.304304 3 C s 130 -12.213575 5 C s
43 -11.771971 2 C s 159 9.947727 6 C s
101 -8.401148 4 C s 74 7.253476 3 C py
275 5.612770 10 C s 161 4.939534 6 C py
160 -3.770184 6 C px 213 -3.686782 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231017D-01
MO Center= -5.2D-02, -4.5D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.863109 3 C s 130 -32.342048 5 C s
43 -21.775281 2 C s 159 20.185442 6 C s
101 -17.485202 4 C s 104 -14.638738 4 C pz
74 13.339682 3 C py 161 9.881461 6 C py
102 9.325508 4 C px 219 -6.567365 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290233D-01
MO Center= -2.0D-01, 6.0D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.721872 3 C s 130 -32.227055 5 C s
43 17.382296 2 C s 104 -15.711050 4 C pz
75 -13.349000 3 C pz 133 -13.406076 5 C pz
74 12.632643 3 C py 102 9.881692 4 C px
73 8.218468 3 C px 188 8.017773 7 O s
Vector 99 Occ=0.000000D+00 E= 3.388860D-01
MO Center= 4.0D-01, -7.6D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.847917 5 C s 72 -7.909461 3 C s
246 -6.009103 9 O s 132 5.750455 5 C py
161 -5.724190 6 C py 104 5.512155 4 C pz
343 -5.372626 14 H s 101 5.228880 4 C s
219 5.136169 8 C py 126 5.091495 5 C s
Vector 100 Occ=0.000000D+00 E= 3.485911D-01
MO Center= 4.4D-01, -3.8D-01, -7.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.310043 2 C s 159 -17.026015 6 C s
72 -16.677408 3 C s 74 -13.556205 3 C py
219 -11.683359 8 C py 132 -10.570373 5 C py
101 10.502011 4 C s 306 9.693595 11 C py
75 -6.276941 3 C pz 103 5.706772 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575759D-01
MO Center= 5.9D-01, -2.3D-01, -3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.466845 2 C s 72 -19.687743 3 C s
159 -17.441925 6 C s 103 -11.717277 4 C py
75 -11.414916 3 C pz 101 10.357915 4 C s
161 -10.085932 6 C py 246 -8.391981 9 O s
393 -7.553949 19 H s 130 7.489347 5 C s
Vector 102 Occ=0.000000D+00 E= 3.595895D-01
MO Center= -4.3D-01, 8.6D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.216021 3 C s 130 -23.067874 5 C s
159 21.904683 6 C s 43 -19.243204 2 C s
74 18.327483 3 C py 101 -16.141154 4 C s
306 -10.201732 11 C py 104 -8.299601 4 C pz
275 7.830076 10 C s 393 -6.326692 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634149D-01
MO Center= 1.3D-01, -5.6D-03, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.262421 2 C s 130 -12.075981 5 C s
104 -9.502325 4 C pz 159 -8.050151 6 C s
132 -7.970503 5 C py 75 -7.640956 3 C pz
102 6.206989 4 C px 72 5.332430 3 C s
103 5.241314 4 C py 188 -4.663661 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662777D-01
MO Center= -4.5D-02, 1.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.747280 2 C s 159 -20.368763 6 C s
75 -12.411748 3 C pz 162 -9.849331 6 C pz
104 -9.489827 4 C pz 72 -9.054498 3 C s
101 8.186930 4 C s 130 -8.102547 5 C s
73 7.796404 3 C px 161 -7.824434 6 C py
Vector 105 Occ=0.000000D+00 E= 3.810927D-01
MO Center= 9.4D-02, 1.1D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.965999 5 C s 72 21.713688 3 C s
43 10.481117 2 C s 104 -8.984049 4 C pz
132 -8.210159 5 C py 74 7.859501 3 C py
75 -7.555643 3 C pz 188 7.197529 7 O s
102 5.999300 4 C px 14 -5.954547 1 O s
Vector 106 Occ=0.000000D+00 E= 3.864378D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.980451 3 C s 130 -10.595151 5 C s
104 -5.661689 4 C pz 68 4.882139 3 C s
103 4.121421 4 C py 75 -3.747773 3 C pz
102 3.566888 4 C px 300 -3.399677 11 C s
275 -3.061888 10 C s 97 2.932948 4 C s
Vector 107 Occ=0.000000D+00 E= 3.926952D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.644573 3 C s 159 23.260255 6 C s
43 -22.963370 2 C s 101 -16.151172 4 C s
130 -14.413324 5 C s 74 13.524380 3 C py
219 9.413407 8 C py 275 9.438127 10 C s
75 8.482684 3 C pz 306 -6.973546 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291099D-01
MO Center= -2.3D-01, -5.5D-01, -6.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.928393 5 C s 72 -12.121597 3 C s
75 11.941141 3 C pz 43 -10.728385 2 C s
104 8.219266 4 C pz 159 8.157873 6 C s
73 -7.304155 3 C px 133 6.639217 5 C pz
300 6.259082 11 C s 102 -5.375860 4 C px
Vector 109 Occ=0.000000D+00 E= 4.384452D-01
MO Center= -2.6D-02, -8.0D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.708225 2 C s 159 -7.751113 6 C s
72 -6.584390 3 C s 306 -4.754029 11 C py
39 -4.609238 2 C s 75 -4.606276 3 C pz
300 4.539237 11 C s 219 3.798159 8 C py
188 3.660074 7 O s 101 3.410752 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479891D-01
MO Center= 3.1D-01, -2.0D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.004025 2 C s 159 -28.129617 6 C s
75 -20.873562 3 C pz 101 15.163799 4 C s
72 -13.559633 3 C s 73 12.365449 3 C px
74 -10.217780 3 C py 188 8.850876 7 O s
132 -8.684544 5 C py 133 -8.326857 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606306D-01
MO Center= 4.4D-02, 1.2D+00, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.072387 5 C s 72 -11.857696 3 C s
75 7.629233 3 C pz 104 5.824267 4 C pz
132 4.733147 5 C py 43 -4.610670 2 C s
213 4.628140 8 C s 73 -4.587331 3 C px
14 -4.451446 1 O s 219 -4.245439 8 C py
Vector 112 Occ=0.000000D+00 E= 4.662818D-01
MO Center= 7.7D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.328894 2 C s 300 6.846488 11 C s
159 -6.018089 6 C s 188 5.376209 7 O s
155 -5.332449 6 C s 97 -4.535897 4 C s
162 4.532799 6 C pz 213 -4.067985 8 C s
130 -3.372274 5 C s 75 -3.186536 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802723D-01
MO Center= -5.1D-01, 9.7D-01, 7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.800881 3 C s 43 -15.837127 2 C s
159 13.097524 6 C s 130 -10.524544 5 C s
39 -7.463875 2 C s 101 -7.190665 4 C s
14 5.409735 1 O s 126 5.280937 5 C s
74 5.009226 3 C py 188 -4.977682 7 O s
Vector 114 Occ=0.000000D+00 E= 4.842546D-01
MO Center= 1.3D-01, 6.2D-01, -2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.371994 2 C s 219 -4.337563 8 C py
300 4.226201 11 C s 126 4.110610 5 C s
97 -3.981805 4 C s 75 -3.917817 3 C pz
159 -3.471442 6 C s 271 -3.332638 10 C s
275 -3.105939 10 C s 101 3.024223 4 C s
Vector 115 Occ=0.000000D+00 E= 5.044536D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.609804 4 C s 75 12.452114 3 C pz
130 12.039463 5 C s 43 -9.757733 2 C s
126 -8.250489 5 C s 159 8.187952 6 C s
73 -7.886395 3 C px 132 7.304854 5 C py
300 6.971635 11 C s 72 -6.003628 3 C s
center of mass
--------------
x = 0.06307498 y = 0.06894918 z = 0.08835241
moments of inertia (a.u.)
------------------
2949.700314859507 383.420896440182 677.382329271330
383.420896440182 1630.482041600136 -892.575381502187
677.382329271330 -892.575381502187 2143.459169999330
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.629637 -2.700744 -2.700744 6.031126
1 0 1 0 -0.867038 -0.668819 -0.668819 0.470599
1 0 0 1 -1.521816 -1.914961 -1.914961 2.308106
2 2 0 0 -47.737297 -136.328063 -136.328063 224.918828
2 1 1 0 5.494159 98.701273 98.701273 -191.908386
2 1 0 1 -1.858769 181.325061 181.325061 -364.508890
2 0 2 0 -51.894552 -500.201283 -500.201283 948.508013
2 0 1 1 -6.292477 -239.218570 -239.218570 472.144663
2 0 0 2 -46.128999 -355.303289 -355.303289 664.477579
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.529708 5.172516 4.740509 0.000011 0.000004 0.000006
2 C -2.312657 2.942047 4.271055 0.000017 -0.000018 0.000007
3 C -0.986281 1.898237 2.057562 -0.000148 0.000006 -0.000097
4 C 0.161934 3.479865 0.281594 -0.000025 0.000023 -0.000030
5 C 1.400049 2.419824 -1.753827 0.000092 -0.000009 0.000075
6 C 1.530662 -0.200150 -2.076394 -0.000624 0.000014 -0.000373
7 O 2.846780 -1.229979 -4.048047 0.000022 0.000013 -0.000017
8 C 0.338685 -1.809647 -0.330592 0.001818 -0.000028 0.000400
9 O 0.332582 -4.385365 -0.382967 -0.003162 0.000047 -0.000387
10 C 0.478170 -5.748028 -2.716788 0.001516 -0.000032 0.000115
11 C -0.886251 -0.710725 1.720858 0.000452 -0.000022 0.000285
12 H -3.142410 1.505241 5.548661 -0.000016 0.000008 -0.000004
13 H 0.073863 5.503358 0.533365 -0.000014 -0.000000 -0.000001
14 H 2.325756 3.617709 -3.134237 0.000028 -0.000009 0.000009
15 H 3.536498 0.106237 -5.070208 -0.000073 0.000007 -0.000041
16 H 0.031532 -7.690676 -2.224698 0.000224 -0.000038 0.000055
17 H 2.353371 -5.647879 -3.544113 -0.000061 0.000179 -0.000111
18 H -0.912333 -5.045703 -4.066589 -0.000130 -0.000146 0.000062
19 H -1.778246 -1.963613 3.069153 0.000073 0.000000 0.000047
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.38 |
----------------------------------------
| WALL | 0.01 | 15.39 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 42 -535.49140263 -1.7D-06 0.00081 0.00013 0.00348 0.01310 2536.7
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 1.21163 0.00000
2 Stretch 2 3 1.47301 0.00000
3 Stretch 2 12 1.10814 -0.00000
4 Stretch 3 4 1.39747 -0.00000
5 Stretch 3 11 1.39306 -0.00000
6 Stretch 4 5 1.37988 -0.00000
7 Stretch 4 13 1.08005 0.00000
8 Stretch 5 6 1.39861 0.00000
9 Stretch 5 14 1.08415 0.00000
10 Stretch 6 7 1.36771 0.00001
11 Stretch 6 8 1.40597 0.00001
12 Stretch 7 15 0.96217 0.00000
13 Stretch 8 9 1.36330 -0.00000
14 Stretch 8 11 1.39170 0.00001
15 Stretch 9 10 1.43218 -0.00000
16 Stretch 10 16 1.08649 -0.00000
17 Stretch 10 17 1.08589 -0.00000
18 Stretch 10 18 1.09076 -0.00000
19 Stretch 11 19 1.08233 -0.00000
20 Bend 1 2 3 124.99511 -0.00000
21 Bend 1 2 12 120.38047 -0.00000
22 Bend 2 3 4 121.15561 0.00000
23 Bend 2 3 11 119.43578 -0.00000
24 Bend 3 2 12 114.62441 0.00001
25 Bend 3 4 5 119.20346 -0.00001
26 Bend 3 4 13 119.47579 -0.00000
27 Bend 3 11 8 122.11247 0.00001
28 Bend 3 11 19 120.41123 -0.00001
29 Bend 4 3 11 119.40768 0.00000
30 Bend 4 5 6 121.44715 0.00001
31 Bend 4 5 14 120.18441 0.00000
32 Bend 5 4 13 121.31965 0.00001
33 Bend 5 6 7 120.88039 -0.00002
34 Bend 5 6 8 119.87705 -0.00000
35 Bend 6 5 14 118.36178 -0.00001
36 Bend 6 7 15 109.21990 -0.00001
37 Bend 6 8 9 126.39564 0.00006
38 Bend 6 8 11 117.92938 -0.00001
39 Bend 7 6 8 119.23110 0.00003
40 Bend 8 9 10 121.38519 0.00007
41 Bend 8 11 19 117.47617 -0.00000
42 Bend 9 8 11 115.62753 -0.00005
43 Bend 9 10 16 104.95200 -0.00002
44 Bend 9 10 17 111.85442 -0.00000
45 Bend 9 10 18 110.90684 0.00002
46 Bend 16 10 17 109.97405 -0.00000
47 Bend 16 10 18 109.42594 0.00001
48 Bend 17 10 18 109.62204 -0.00001
49 Torsion 1 2 3 4 0.14349 0.00000
50 Torsion 1 2 3 11 -179.50260 -0.00001
51 Torsion 2 3 4 5 179.53024 -0.00001
52 Torsion 2 3 4 13 -0.09212 -0.00001
53 Torsion 2 3 11 8 -179.97548 -0.00000
54 Torsion 2 3 11 19 0.15589 -0.00000
55 Torsion 3 4 5 6 -0.01820 0.00002
56 Torsion 3 4 5 14 -179.06399 -0.00001
57 Torsion 3 11 8 6 0.90619 0.00000
58 Torsion 3 11 8 9 178.56233 0.00007
59 Torsion 4 3 2 12 -179.82987 0.00000
60 Torsion 4 3 11 8 0.37218 -0.00002
61 Torsion 4 3 11 19 -179.49645 -0.00002
62 Torsion 4 5 6 7 -177.43666 -0.00006
63 Torsion 4 5 6 8 1.32267 -0.00004
64 Torsion 5 4 3 11 -0.82357 0.00001
65 Torsion 5 6 7 15 -1.57434 -0.00003
66 Torsion 5 6 8 9 -179.10441 -0.00005
67 Torsion 5 6 8 11 -1.72999 0.00003
68 Torsion 6 5 4 13 179.59696 0.00002
69 Torsion 6 8 9 10 -30.05683 0.00081
70 Torsion 6 8 11 19 -179.22152 -0.00000
71 Torsion 7 6 5 14 1.62599 -0.00003
72 Torsion 7 6 8 9 -0.32459 -0.00003
73 Torsion 7 6 8 11 177.04984 0.00005
74 Torsion 8 6 5 14 -179.61468 -0.00001
75 Torsion 8 6 7 15 179.65843 -0.00005
76 Torsion 8 9 10 16 -168.16367 -0.00024
77 Torsion 8 9 10 17 72.62382 -0.00022
78 Torsion 8 9 10 18 -50.09570 -0.00022
79 Torsion 9 8 11 19 -1.56537 0.00007
80 Torsion 10 9 8 11 152.51601 0.00074
81 Torsion 11 3 2 12 0.52405 -0.00002
82 Torsion 11 3 4 13 179.55407 0.00001
83 Torsion 13 4 5 14 0.55117 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 4.0D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29475E-07
Largest S eigenvalue : 8.44738E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.57D-06 6.03D-06 8.45D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2226.0
Time prior to 1st pass: 2226.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913916321 -1.12D+03 5.07D-05 7.13D-05 2230.9
d= 0,ls=0.0,diis 2 -535.4914042385 -1.26D-05 3.27D-06 5.32D-07 2235.9
d= 0,ls=0.0,diis 3 -535.4914043594 -1.21D-07 9.64D-07 1.20D-07 2240.9
Total DFT energy = -535.491404359410
One electron energy = -1881.115681397014
Coulomb energy = 836.471700832667
Exchange-Corr. energy = -72.238218718468
Nuclear repulsion energy = 581.390794923405
Numeric. integr. density = 79.999990529597
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019335D+01
MO Center= -2.9D-01, 1.3D+00, 7.3D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.443190 3 C s 60 0.354914 3 C s
88 -0.348445 4 C s 89 -0.279090 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097683D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467138 7 O s 184 0.320038 7 O s
238 0.182201 9 O s 176 -0.158527 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070951D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469862 9 O s 242 0.325550 9 O s
180 -0.200554 7 O s 184 -0.163039 7 O s
213 0.158607 8 C s 234 -0.158667 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046800D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483210 1 O s 10 0.315298 1 O s
35 0.215140 2 C s 2 -0.164862 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780858D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221760 3 C s 296 0.216760 11 C s
93 0.209639 4 C s 122 0.198437 5 C s
151 0.173800 6 C s 209 0.172657 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804421D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.259817 8 C s 93 0.236796 4 C s
122 0.203353 5 C s 267 0.192434 10 C s
296 -0.178219 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784061D-01
MO Center= 3.8D-02, 5.2D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.271040 3 C s 151 -0.249976 6 C s
122 -0.209655 5 C s 296 0.175185 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111472D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332677 10 C s 93 -0.170157 4 C s
151 0.156721 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672252D-01
MO Center= 7.0D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218280 11 C s 35 0.201451 2 C s
151 0.174359 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445866D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229590 4 C s 35 -0.188966 2 C s
122 -0.188108 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805155D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223955 2 C s 209 0.171762 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745966D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194541 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343015D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121613 9 O py 38 0.120332 2 C pz
321 0.111027 12 H s 96 -0.109525 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.087968D-01
MO Center= -1.4D-02, -5.1D-01, 6.7D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163238 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911693D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192048 3 C s 130 -0.154650 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815423D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181256 9 O px 268 0.180377 10 C px
243 0.156708 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594772D-01
MO Center= -3.6D-02, 6.8D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139228 6 C s 299 0.137955 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501748D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127619 7 O py 8 0.119267 1 O py
298 0.119554 11 C py 10 0.115601 1 O s
391 -0.115398 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449729D-01
MO Center= 4.5D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140413 10 C py 268 0.127317 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342396D-01
MO Center= 4.8D-01, -3.6D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193027 7 O px 185 0.168761 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216438D-01
MO Center= -8.2D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191294 1 O py 72 -0.179484 3 C s
182 -0.164204 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065879D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219221 1 O px 36 0.188497 2 C px
11 0.182068 1 O px
Vector 33 Occ=2.000000D+00 E=-3.958116D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194222 7 O py 186 0.159979 7 O py
96 -0.150971 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857483D-01
MO Center= 7.2D-03, 2.2D-01, 1.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183341 4 C py 66 -0.154303 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703367D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146363 7 O px 185 0.135994 7 O px
239 -0.131991 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437389D-01
MO Center= 1.2D-01, -6.2D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188460 9 O pz 245 0.174767 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.264874D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252857 9 O px 243 0.238969 9 O px
235 0.174152 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661344D-01
MO Center= 7.4D-02, 4.7D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188964 5 C px 297 -0.178776 11 C px
127 0.167380 5 C px 301 -0.156374 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620064D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325278 1 O pz 13 0.302989 1 O pz
5 0.225224 1 O pz 43 0.204924 2 C s
7 -0.179768 1 O px 11 -0.167575 1 O px
322 -0.164634 12 H s
Vector 40 Occ=2.000000D+00 E=-2.359096D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207429 9 O px 243 0.203679 9 O px
210 -0.162131 8 C px 214 -0.157550 8 C px
Vector 41 Occ=0.000000D+00 E=-6.740267D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274321 2 C px 156 0.208394 6 C px
11 -0.201630 1 O px 36 0.202393 2 C px
102 -0.188599 4 C px 7 -0.186228 1 O px
73 0.184108 3 C px 42 0.166990 2 C pz
152 0.156457 6 C px 158 0.153653 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.008007D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.529611 8 C py 305 -0.476770 11 C px
275 0.467207 10 C s 131 -0.432840 5 C px
220 0.429214 8 C pz 218 0.340711 8 C px
102 0.338064 4 C px 307 -0.316183 11 C pz
133 -0.296902 5 C pz 127 -0.280539 5 C px
Vector 43 Occ=0.000000D+00 E=-2.473179D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.717572 14 H s 275 -1.557960 10 C s
43 -1.095240 2 C s 353 1.088855 15 H s
133 1.073128 5 C pz 75 0.908818 3 C pz
131 -0.777769 5 C px 219 -0.698731 8 C py
383 0.576063 18 H s 132 -0.568679 5 C py
Vector 44 Occ=0.000000D+00 E=-3.143754D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.222603 10 C s 43 1.846687 2 C s
393 -1.613332 19 H s 383 -1.487530 18 H s
363 -1.387336 16 H s 130 -1.376668 5 C s
343 1.128840 14 H s 75 -1.074902 3 C pz
306 -1.053160 11 C py 307 1.046682 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.503902D-03
MO Center= -3.4D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.504163 3 C s 343 -2.392163 14 H s
43 2.348253 2 C s 133 -2.058216 5 C pz
393 -1.999471 19 H s 323 -1.957360 12 H s
75 -1.689535 3 C pz 130 -1.412497 5 C s
306 -1.381365 11 C py 131 1.352089 5 C px
Vector 46 Occ=0.000000D+00 E= 1.493442D-02
MO Center= -3.9D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.260793 5 C s 275 2.234398 10 C s
333 -2.211381 13 H s 393 2.087868 19 H s
43 -1.895805 2 C s 343 -1.673790 14 H s
72 -1.633372 3 C s 306 1.560687 11 C py
103 1.475743 4 C py 383 -1.241866 18 H s
Vector 47 Occ=0.000000D+00 E= 2.313536D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.471764 3 C s 130 -2.380262 5 C s
383 -2.385286 18 H s 363 2.160698 16 H s
275 -1.716662 10 C s 373 1.550484 17 H s
219 -1.212525 8 C py 75 -1.139201 3 C pz
102 0.944180 4 C px 104 -0.886772 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730952D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.544536 3 C s 130 -5.316122 5 C s
323 2.869061 12 H s 43 -2.450968 2 C s
104 -2.460770 4 C pz 101 -2.190233 4 C s
162 1.833607 6 C pz 393 -1.786019 19 H s
74 1.420157 3 C py 159 1.399349 6 C s
Vector 49 Occ=0.000000D+00 E= 2.920060D-02
MO Center= 1.6D-01, -9.2D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.075819 5 C s 43 2.973002 2 C s
363 2.982255 16 H s 333 -2.713425 13 H s
103 2.692978 4 C py 275 2.621898 10 C s
159 -2.317595 6 C s 277 1.930099 10 C py
393 1.834383 19 H s 373 -1.797023 17 H s
Vector 50 Occ=0.000000D+00 E= 3.753042D-02
MO Center= -5.0D-02, -6.6D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.170422 2 C s 159 -2.366934 6 C s
383 2.359447 18 H s 75 -2.025971 3 C pz
373 -2.003548 17 H s 333 -1.741295 13 H s
72 -1.503904 3 C s 101 1.455384 4 C s
132 -1.238555 5 C py 103 1.219194 4 C py
Vector 51 Occ=0.000000D+00 E= 4.838431D-02
MO Center= -8.7D-02, -2.1D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.123338 3 C s 343 -3.617019 14 H s
393 -3.433541 19 H s 130 -3.254169 5 C s
363 3.191662 16 H s 373 -2.759017 17 H s
333 2.744695 13 H s 133 -2.447339 5 C pz
307 2.100499 11 C pz 103 -2.043546 4 C py
Vector 52 Occ=0.000000D+00 E= 5.668337D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.090839 14 H s 333 -4.239749 13 H s
132 -3.723166 5 C py 219 -3.015532 8 C py
101 2.741212 4 C s 103 2.725824 4 C py
393 -2.735194 19 H s 323 2.668022 12 H s
74 -2.215864 3 C py 353 -2.172948 15 H s
Vector 53 Occ=0.000000D+00 E= 6.013851D-02
MO Center= -1.2D-02, 3.6D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.877948 3 C s 130 -4.569206 5 C s
343 3.174828 14 H s 393 -2.973355 19 H s
104 -2.387612 4 C pz 333 -2.387756 13 H s
323 2.229237 12 H s 73 2.179561 3 C px
373 2.022996 17 H s 103 2.008800 4 C py
Vector 54 Occ=0.000000D+00 E= 6.679036D-02
MO Center= 5.3D-01, -7.5D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.341656 3 C s 43 -8.134047 2 C s
130 -6.207259 5 C s 101 -5.803720 4 C s
159 5.730083 6 C s 74 3.618029 3 C py
161 2.401884 6 C py 275 2.222061 10 C s
73 -1.954688 3 C px 46 1.840301 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.119052D-02
MO Center= -8.2D-01, 5.3D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.566755 3 C s 130 -8.465621 5 C s
101 -3.513929 4 C s 43 -3.225598 2 C s
104 -2.850772 4 C pz 75 -2.745612 3 C pz
159 2.395392 6 C s 307 2.359685 11 C pz
393 -2.320442 19 H s 102 2.225134 4 C px
Vector 56 Occ=0.000000D+00 E= 8.433230D-02
MO Center= 1.9D+00, 7.1D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.176144 2 C s 75 -10.986333 3 C pz
159 -9.509244 6 C s 133 -8.535294 5 C pz
73 6.955215 3 C px 101 6.168170 4 C s
343 -5.643715 14 H s 131 5.523879 5 C px
130 -4.980660 5 C s 161 -4.406768 6 C py
Vector 57 Occ=0.000000D+00 E= 8.662943D-02
MO Center= -6.6D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.882220 2 C s 159 -8.942784 6 C s
101 6.506692 4 C s 75 -5.575944 3 C pz
72 -4.738234 3 C s 74 -3.979643 3 C py
333 -3.936878 13 H s 132 -3.883611 5 C py
133 -3.487828 5 C pz 103 3.020596 4 C py
Vector 58 Occ=0.000000D+00 E= 9.585205D-02
MO Center= -2.7D-01, -8.9D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.818252 2 C s 219 6.599482 8 C py
306 -4.288057 11 C py 275 3.962549 10 C s
75 -3.740719 3 C pz 373 3.564977 17 H s
133 -3.443815 5 C pz 383 -3.234624 18 H s
393 -3.223445 19 H s 130 -2.963242 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010679D-01
MO Center= 3.7D-01, -4.0D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.577627 2 C s 219 5.210822 8 C py
159 -3.314261 6 C s 306 -3.046045 11 C py
275 3.001705 10 C s 131 2.883488 5 C px
160 -2.818938 6 C px 343 -2.822015 14 H s
133 -2.516208 5 C pz 75 -2.289049 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055399D-01
MO Center= -1.3D-01, -6.3D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.171276 2 C s 75 -9.562684 3 C pz
159 -9.194765 6 C s 275 -7.516260 10 C s
133 -7.474842 5 C pz 393 -6.534287 19 H s
130 -6.300384 5 C s 73 5.778400 3 C px
162 5.189520 6 C pz 101 5.101850 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122864D-01
MO Center= 5.9D-01, 1.1D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.978805 2 C s 72 -13.592921 3 C s
159 -12.540111 6 C s 132 -6.236716 5 C py
343 5.795639 14 H s 101 5.474642 4 C s
46 -4.657045 2 C pz 75 -4.596455 3 C pz
74 -4.276664 3 C py 161 -4.036869 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142510D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.884668 3 C s 275 8.875899 10 C s
307 6.252742 11 C pz 393 -6.203753 19 H s
130 -5.356906 5 C s 306 -4.781830 11 C py
305 -4.394628 11 C px 323 -3.788162 12 H s
75 -3.349831 3 C pz 74 3.019535 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188408D-01
MO Center= 4.0D-01, 5.9D-01, -8.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.129936 3 C s 130 -10.323602 5 C s
159 7.544764 6 C s 275 6.850173 10 C s
43 -6.353399 2 C s 101 -5.811885 4 C s
74 5.598011 3 C py 104 -3.846643 4 C pz
103 3.515931 4 C py 343 -3.359023 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260362D-01
MO Center= 6.6D-03, -1.7D+00, -5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.168372 3 C s 43 -14.727579 2 C s
130 -14.510605 5 C s 275 -12.255914 10 C s
159 12.118425 6 C s 219 -8.567206 8 C py
101 -7.343879 4 C s 162 5.842182 6 C pz
74 5.605093 3 C py 307 4.898455 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280473D-01
MO Center= -2.9D-01, -8.7D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.829209 2 C s 159 -9.433262 6 C s
72 -6.630912 3 C s 275 -5.422154 10 C s
101 5.150469 4 C s 75 -4.698215 3 C pz
219 4.376333 8 C py 73 4.191620 3 C px
306 -4.188741 11 C py 161 -3.781993 6 C py
Vector 66 Occ=0.000000D+00 E= 1.315015D-01
MO Center= -2.2D-01, 3.2D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.932085 3 C s 130 -6.566997 5 C s
43 4.593338 2 C s 323 -3.971917 12 H s
104 -3.826968 4 C pz 363 3.406915 16 H s
74 3.280251 3 C py 219 3.233602 8 C py
277 2.801300 10 C py 131 2.707421 5 C px
Vector 67 Occ=0.000000D+00 E= 1.396023D-01
MO Center= -5.9D-02, -9.1D-01, 4.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.360346 16 H s 277 4.015922 10 C py
373 -3.448329 17 H s 275 2.864693 10 C s
305 -2.417497 11 C px 306 2.349615 11 C py
74 -2.164881 3 C py 162 2.157463 6 C pz
43 -2.136588 2 C s 383 -2.052449 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405651D-01
MO Center= -5.4D-01, -4.8D-01, 6.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.586898 3 C s 43 -13.111558 2 C s
159 11.655435 6 C s 101 -7.340358 4 C s
74 6.598150 3 C py 130 -6.325051 5 C s
75 5.539088 3 C pz 46 5.230066 2 C pz
161 4.264855 6 C py 220 4.284119 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.454995D-01
MO Center= -5.1D-01, 3.1D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.172547 2 C s 159 -10.515806 6 C s
132 -8.331160 5 C py 73 7.829236 3 C px
104 -7.629815 4 C pz 75 -7.356783 3 C pz
130 -7.285161 5 C s 46 -6.872131 2 C pz
323 6.156980 12 H s 393 -6.104126 19 H s
Vector 70 Occ=0.000000D+00 E= 1.492188D-01
MO Center= -3.0D-01, 2.6D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.784649 3 C s 130 -6.565181 5 C s
104 -5.449689 4 C pz 275 -4.930698 10 C s
323 4.951434 12 H s 103 -4.866714 4 C py
101 -4.714150 4 C s 159 4.615666 6 C s
102 4.107364 4 C px 393 -3.856936 19 H s
Vector 71 Occ=0.000000D+00 E= 1.505079D-01
MO Center= 5.0D-01, 1.3D+00, -7.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.242327 2 C s 159 -9.444947 6 C s
103 8.858539 4 C py 132 -8.574101 5 C py
333 -8.612495 13 H s 75 -7.863631 3 C pz
101 7.475142 4 C s 130 -6.735882 5 C s
102 5.934193 4 C px 343 5.712638 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601504D-01
MO Center= 3.4D-02, 5.2D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.380705 14 H s 132 -7.204381 5 C py
162 -5.752590 6 C pz 72 -5.711590 3 C s
133 5.648772 5 C pz 220 4.554030 8 C pz
103 4.433208 4 C py 333 -3.759260 13 H s
43 3.306512 2 C s 393 -3.071752 19 H s
Vector 73 Occ=0.000000D+00 E= 1.638827D-01
MO Center= 4.6D-01, -2.4D-01, 2.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.875742 2 C s 72 -13.753592 3 C s
159 -13.186713 6 C s 75 -10.783234 3 C pz
101 9.416458 4 C s 130 5.354654 5 C s
133 -5.147761 5 C pz 307 4.449244 11 C pz
74 -4.378646 3 C py 219 -4.131546 8 C py
Vector 74 Occ=0.000000D+00 E= 1.642516D-01
MO Center= -4.3D-01, -1.0D+00, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.516700 3 C s 130 -24.757860 5 C s
104 -11.215805 4 C pz 101 -11.043494 4 C s
43 -9.720526 2 C s 74 9.748361 3 C py
159 9.140718 6 C s 393 -8.969289 19 H s
102 6.954657 4 C px 323 5.549469 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708177D-01
MO Center= 3.5D-01, -5.7D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.003620 3 C s 103 5.197073 4 C py
130 -5.034927 5 C s 43 -4.506176 2 C s
333 -4.357076 13 H s 306 3.863551 11 C py
343 3.489594 14 H s 307 3.363885 11 C pz
132 -3.155143 5 C py 45 2.931496 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809764D-01
MO Center= -4.2D-01, 5.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.857075 2 C s 130 -9.431842 5 C s
72 6.869127 3 C s 75 -6.565588 3 C pz
133 -6.152962 5 C pz 102 5.939392 4 C px
333 5.785823 13 H s 159 -4.980323 6 C s
103 -4.902322 4 C py 104 -4.919759 4 C pz
Vector 77 Occ=0.000000D+00 E= 1.823096D-01
MO Center= 5.0D-01, -1.1D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.577930 5 C s 43 -18.518905 2 C s
104 14.863607 4 C pz 72 -13.812541 3 C s
75 12.173428 3 C pz 159 9.951707 6 C s
132 8.399340 5 C py 73 -7.742275 3 C px
102 -7.632331 4 C px 131 -6.434378 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928427D-01
MO Center= 1.7D-01, 1.8D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.911650 2 C s 72 -17.305068 3 C s
159 -15.200036 6 C s 101 9.103612 4 C s
46 -6.079734 2 C pz 73 5.405428 3 C px
131 5.027085 5 C px 74 -4.642946 3 C py
104 -4.575487 4 C pz 130 4.373590 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977688D-01
MO Center= -8.1D-02, -3.4D-02, 9.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.527942 2 C s 75 -10.640633 3 C pz
130 -10.535713 5 C s 159 -10.510724 6 C s
73 10.190198 3 C px 161 -7.871320 6 C py
131 7.493331 5 C px 306 -6.541259 11 C py
133 -6.475315 5 C pz 104 -5.859113 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023588D-01
MO Center= 2.5D-01, 1.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.273607 3 C s 130 -37.205892 5 C s
104 -16.852223 4 C pz 101 -13.914458 4 C s
74 10.942953 3 C py 159 9.922807 6 C s
102 9.824550 4 C px 43 -8.175502 2 C s
161 6.800247 6 C py 132 -5.661243 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072522D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.780585 3 C s 130 -31.736022 5 C s
133 -14.408038 5 C pz 219 13.587005 8 C py
74 12.691190 3 C py 75 -12.711997 3 C pz
162 10.522201 6 C pz 104 -10.440356 4 C pz
101 -10.011786 4 C s 275 9.345788 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242373D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.059746 2 C s 159 -16.258722 6 C s
72 -11.842294 3 C s 132 -9.950785 5 C py
219 -8.551305 8 C py 104 -8.329639 4 C pz
46 -7.541805 2 C pz 162 6.180500 6 C pz
101 5.965565 4 C s 102 5.700476 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350370D-01
MO Center= 4.3D-01, -4.3D-01, -5.9D-06, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.259096 3 C s 219 -12.630385 8 C py
275 -11.603800 10 C s 130 -9.019479 5 C s
73 6.985750 3 C px 220 -5.792885 8 C pz
104 -5.030108 4 C pz 75 -4.855970 3 C pz
213 4.414753 8 C s 217 4.303494 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411273D-01
MO Center= 3.9D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.972189 5 C s 72 47.443632 3 C s
104 -26.208869 4 C pz 75 -24.038919 3 C pz
43 18.884294 2 C s 102 18.375831 4 C px
133 -15.680485 5 C pz 132 -14.048682 5 C py
73 12.679659 3 C px 103 11.443748 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460846D-01
MO Center= 5.7D-02, -8.5D-02, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.355029 3 C s 101 -14.422545 4 C s
130 -14.413838 5 C s 159 13.351585 6 C s
43 -12.385632 2 C s 275 11.112922 10 C s
74 9.866820 3 C py 219 8.514117 8 C py
75 7.527103 3 C pz 104 -7.255414 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519062D-01
MO Center= 4.7D-01, -7.4D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.675015 5 C s 72 22.491895 3 C s
104 -12.489240 4 C pz 75 -11.756997 3 C pz
132 -10.997577 5 C py 73 10.761736 3 C px
219 -10.056741 8 C py 43 9.832712 2 C s
133 -6.840373 5 C pz 306 6.812894 11 C py
Vector 87 Occ=0.000000D+00 E= 2.577334D-01
MO Center= 2.3D-01, 2.6D-01, 7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.032644 3 C s 130 -18.985628 5 C s
104 -11.966075 4 C pz 219 10.675525 8 C py
306 -8.529422 11 C py 101 -7.619459 4 C s
74 7.473101 3 C py 393 -5.887626 19 H s
102 4.932675 4 C px 73 4.772490 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617370D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.973251 2 C s 72 -44.262152 3 C s
159 -40.858198 6 C s 101 25.729253 4 C s
75 -20.515181 3 C pz 74 -16.213651 3 C py
161 -14.941078 6 C py 73 12.579597 3 C px
162 -10.736818 6 C pz 130 10.624141 5 C s
Vector 89 Occ=0.000000D+00 E= 2.670992D-01
MO Center= -3.4D-01, 1.1D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.671177 2 C s 159 -38.658739 6 C s
72 -25.305925 3 C s 75 -25.167562 3 C pz
101 22.107601 4 C s 132 -18.264051 5 C py
73 14.769864 3 C px 275 10.774854 10 C s
104 -9.824646 4 C pz 74 -9.206350 3 C py
Vector 90 Occ=0.000000D+00 E= 2.723551D-01
MO Center= -2.9D-01, 5.7D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.420891 3 C s 130 -15.409618 5 C s
43 -10.357445 2 C s 101 -7.631050 4 C s
275 7.476274 10 C s 159 7.372390 6 C s
133 -7.309631 5 C pz 307 7.081866 11 C pz
162 6.996343 6 C pz 74 5.631463 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771051D-01
MO Center= 7.5D-01, 7.0D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.598145 2 C s 159 -29.632009 6 C s
75 -22.930211 3 C pz 133 -16.250407 5 C pz
73 14.014154 3 C px 101 13.573872 4 C s
130 -13.272566 5 C s 104 -11.571600 4 C pz
131 10.141247 5 C px 72 -8.795886 3 C s
Vector 92 Occ=0.000000D+00 E= 2.872808D-01
MO Center= -1.6D-02, -2.7D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.717051 3 C s 130 -24.827552 5 C s
275 -17.656637 10 C s 104 -13.911747 4 C pz
219 -10.134189 8 C py 102 8.779698 4 C px
132 -7.977576 5 C py 75 -7.138014 3 C pz
133 -6.467776 5 C pz 307 6.204326 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901749D-01
MO Center= -1.8D-01, 3.5D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.994211 2 C s 130 -19.363486 5 C s
75 -15.005677 3 C pz 72 13.587976 3 C s
275 -13.366691 10 C s 132 -12.286304 5 C py
104 -11.844478 4 C pz 159 -10.474870 6 C s
73 9.220113 3 C px 102 7.481567 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935673D-01
MO Center= 1.3D-02, 7.4D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.530888 3 C pz 307 10.339172 11 C pz
219 -10.244955 8 C py 220 -10.295189 8 C pz
72 10.181275 3 C s 130 -8.754762 5 C s
133 -7.614792 5 C pz 73 6.090704 3 C px
162 5.940336 6 C pz 104 -5.730240 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045495D-01
MO Center= -4.6D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.266172 5 C s 43 -28.383039 2 C s
72 -26.563978 3 C s 104 25.596461 4 C pz
75 22.713624 3 C pz 132 21.367457 5 C py
159 16.685580 6 C s 102 -16.305224 4 C px
73 -13.574765 3 C px 46 9.590767 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135884D-01
MO Center= -3.1D-01, -1.3D+00, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.260614 3 C s 130 -12.062615 5 C s
43 -11.890380 2 C s 159 10.004232 6 C s
101 -8.433198 4 C s 74 7.258515 3 C py
275 5.615936 10 C s 161 4.926442 6 C py
160 -3.763012 6 C px 213 -3.711502 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231096D-01
MO Center= -4.9D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.922984 3 C s 130 -32.273078 5 C s
43 -21.841059 2 C s 159 20.206628 6 C s
101 -17.492328 4 C s 104 -14.629957 4 C pz
74 13.310493 3 C py 161 9.894642 6 C py
102 9.326658 4 C px 219 -6.579642 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291350D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.646274 3 C s 130 -32.235330 5 C s
43 17.638738 2 C s 104 -15.731960 4 C pz
75 -13.468125 3 C pz 133 -13.473821 5 C pz
74 12.563518 3 C py 102 9.895772 4 C px
73 8.281291 3 C px 131 8.001898 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388695D-01
MO Center= 4.0D-01, -4.7D-03, 9.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.131321 5 C s 72 -8.257525 3 C s
246 -6.024324 9 O s 132 5.791445 5 C py
161 -5.743582 6 C py 104 5.675590 4 C pz
343 -5.361352 14 H s 101 5.311543 4 C s
219 5.139410 8 C py 126 5.106239 5 C s
Vector 100 Occ=0.000000D+00 E= 3.486916D-01
MO Center= 4.3D-01, -3.8D-01, -7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.243243 2 C s 159 -16.927850 6 C s
72 -16.621456 3 C s 74 -13.536085 3 C py
219 -11.676017 8 C py 101 10.501421 4 C s
132 -10.519732 5 C py 306 9.715307 11 C py
75 -6.252839 3 C pz 103 5.738005 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575153D-01
MO Center= 6.1D-01, -2.5D-01, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.320634 2 C s 72 -21.023564 3 C s
159 -18.271983 6 C s 75 -11.648009 3 C pz
103 -11.433222 4 C py 101 10.946581 4 C s
161 -10.204139 6 C py 246 -8.333700 9 O s
130 7.999019 5 C s 73 7.458822 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596304D-01
MO Center= -4.3D-01, 7.4D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.735183 3 C s 130 -22.671663 5 C s
159 21.586827 6 C s 43 -18.955779 2 C s
74 18.191999 3 C py 101 -15.921340 4 C s
306 -10.428865 11 C py 104 -8.189803 4 C pz
275 7.751583 10 C s 393 -6.576451 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634268D-01
MO Center= 1.2D-01, 5.0D-03, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.888705 2 C s 130 -12.268832 5 C s
104 -9.501723 4 C pz 132 -7.984904 5 C py
159 -7.715411 6 C s 75 -7.442026 3 C pz
102 6.214786 4 C px 72 5.748727 3 C s
103 5.382229 4 C py 188 -4.748893 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662546D-01
MO Center= -4.1D-02, 1.5D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.776931 2 C s 159 -20.365505 6 C s
75 -12.440303 3 C pz 162 -9.876698 6 C pz
104 -9.502179 4 C pz 72 -9.064472 3 C s
101 8.173373 4 C s 130 -8.152161 5 C s
73 7.815402 3 C px 161 -7.817559 6 C py
Vector 105 Occ=0.000000D+00 E= 3.809959D-01
MO Center= 9.4D-02, 1.3D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.851785 5 C s 72 21.549777 3 C s
43 10.530705 2 C s 104 -8.905699 4 C pz
132 -8.194151 5 C py 74 7.840388 3 C py
75 -7.523925 3 C pz 188 7.166548 7 O s
14 -5.967121 1 O s 102 5.959813 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864144D-01
MO Center= -2.8D-01, 2.3D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.484083 3 C s 130 -10.884311 5 C s
104 -5.753639 4 C pz 68 4.903856 3 C s
103 4.206602 4 C py 75 -3.719143 3 C pz
102 3.624160 4 C px 300 -3.440432 11 C s
275 -3.010685 10 C s 97 2.944505 4 C s
Vector 107 Occ=0.000000D+00 E= 3.925381D-01
MO Center= 3.1D-01, -3.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.679243 3 C s 159 23.163088 6 C s
43 -22.846464 2 C s 101 -16.091248 4 C s
130 -14.411290 5 C s 74 13.510503 3 C py
219 9.372455 8 C py 275 9.381680 10 C s
75 8.448905 3 C pz 306 -6.966029 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291540D-01
MO Center= -2.3D-01, -5.3D-01, 5.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.908842 5 C s 72 -12.167721 3 C s
75 11.903293 3 C pz 43 -10.605167 2 C s
104 8.183929 4 C pz 159 8.094835 6 C s
73 -7.277029 3 C px 133 6.618165 5 C pz
300 6.319004 11 C s 102 -5.350352 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382685D-01
MO Center= -2.1D-02, -7.9D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.024525 2 C s 159 -8.010497 6 C s
72 -6.588961 3 C s 75 -4.888680 3 C pz
306 -4.694241 11 C py 39 -4.612882 2 C s
300 4.413147 11 C s 219 3.798180 8 C py
188 3.718554 7 O s 101 3.529325 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478766D-01
MO Center= 3.1D-01, -2.3D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.740213 2 C s 159 -27.942498 6 C s
75 -20.767170 3 C pz 101 15.036499 4 C s
72 -13.473986 3 C s 73 12.280251 3 C px
74 -10.213647 3 C py 188 8.766934 7 O s
132 -8.602476 5 C py 133 -8.250100 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606502D-01
MO Center= 4.1D-02, 1.2D+00, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.026374 5 C s 72 -12.035415 3 C s
75 7.453298 3 C pz 104 5.765973 4 C pz
132 4.630694 5 C py 213 4.562158 8 C s
73 -4.468757 3 C px 14 -4.439294 1 O s
219 -4.318572 8 C py 43 -4.239200 2 C s
Vector 112 Occ=0.000000D+00 E= 4.663052D-01
MO Center= 7.9D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.483837 2 C s 300 6.798806 11 C s
159 -6.108914 6 C s 188 5.453550 7 O s
155 -5.388466 6 C s 97 -4.567418 4 C s
162 4.567946 6 C pz 213 -4.121142 8 C s
130 -3.734318 5 C s 75 -3.368702 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803491D-01
MO Center= -5.1D-01, 9.7D-01, 7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.786571 3 C s 43 -15.857919 2 C s
159 13.089865 6 C s 130 -10.429583 5 C s
39 -7.482991 2 C s 101 -7.153776 4 C s
14 5.425100 1 O s 126 5.277246 5 C s
188 -5.013205 7 O s 74 4.969910 3 C py
Vector 114 Occ=0.000000D+00 E= 4.841797D-01
MO Center= 1.3D-01, 6.1D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.599764 2 C s 219 -4.321615 8 C py
300 4.240245 11 C s 126 4.074026 5 C s
97 -4.008232 4 C s 75 -3.984909 3 C pz
159 -3.662312 6 C s 271 -3.291048 10 C s
101 3.127316 4 C s 275 -3.132919 10 C s
Vector 115 Occ=0.000000D+00 E= 5.045117D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.624443 4 C s 75 12.460206 3 C pz
130 12.022463 5 C s 43 -9.789056 2 C s
126 -8.249181 5 C s 159 8.225837 6 C s
73 -7.884594 3 C px 132 7.314657 5 C py
300 6.976037 11 C s 72 -5.937576 3 C s
center of mass
--------------
x = 0.06280858 y = 0.06890220 z = 0.08849245
moments of inertia (a.u.)
------------------
2949.951058551724 383.578577893488 677.315323803971
383.578577893488 1630.451081423508 -892.663980553848
677.315323803971 -892.663980553848 2143.162281412210
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.628436 -2.691940 -2.691940 6.012317
1 0 1 0 -0.867315 -0.667299 -0.667299 0.467283
1 0 0 1 -1.522381 -1.920108 -1.920108 2.317836
2 2 0 0 -47.751475 -136.248547 -136.248547 224.745618
2 1 1 0 5.489031 98.753993 98.753993 -192.018955
2 1 0 1 -1.852885 181.311595 181.311595 -364.476074
2 0 2 0 -51.894229 -500.194595 -500.194595 948.494962
2 0 1 1 -6.291179 -239.240317 -239.240317 472.189456
2 0 0 2 -46.113412 -355.376309 -355.376309 664.639205
Line search:
step= 1.00 grad=-2.1D-06 hess= 3.8D-07 energy= -535.491404 mode=accept
new step= 1.00 predicted energy= -535.491404
--------
Step 43
--------
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 -1.33858677 2.73727354 2.50872985
2 C 6.0000 -1.22346673 1.55693604 2.26054350
3 C 6.0000 -0.52192087 1.00450326 1.08903572
4 C 6.0000 0.08533651 1.84141767 0.14896464
5 C 6.0000 0.74029669 1.28041657 -0.92824584
6 C 6.0000 0.80935271 -0.10601385 -1.09888027
7 O 8.0000 1.50577243 -0.65115645 -2.14217029
8 C 6.0000 0.17886510 -0.95765896 -0.17479553
9 O 8.0000 0.17548201 -2.32064411 -0.20265278
10 C 6.0000 0.25414421 -3.04157424 -1.43764998
11 C 6.0000 -0.46892683 -0.37612148 0.91101930
12 H 1.0000 -1.66201557 0.79663502 2.93700516
13 H 1.0000 0.03868946 2.91221102 0.28211020
14 H 1.0000 1.23007327 1.91427200 -1.65881371
15 H 1.0000 1.86829382 0.05583509 -2.68485349
16 H 1.0000 0.01124925 -4.06846925 -1.17883836
17 H 1.0000 1.24882202 -2.99355928 -1.87076882
18 H 1.0000 -0.47627395 -2.66578242 -2.15522237
19 H 1.0000 -0.94068326 -1.03908054 1.62472394
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3907949234
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0123166642 0.4672831044 2.3178358284
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29475E-07
Largest S eigenvalue : 8.44738E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.57D-06 6.03D-06 8.45D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2241.2
Time prior to 1st pass: 2241.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4914043649 -1.12D+03 1.33D-06 8.21D-08 2246.1
d= 0,ls=0.0,diis 2 -535.4914043353 2.96D-08 8.99D-07 3.60D-07 2251.1
Total DFT energy = -535.491404335280
One electron energy = -1881.115787642153
Coulomb energy = 836.471859534533
Exchange-Corr. energy = -72.238271151066
Nuclear repulsion energy = 581.390794923405
Numeric. integr. density = 79.999990529231
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019335D+01
MO Center= -2.8D-01, 1.3D+00, 7.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.438100 3 C s 88 -0.354855 4 C s
60 0.350838 3 C s 89 -0.284224 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097666D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467048 7 O s 184 0.319967 7 O s
238 0.182408 9 O s 176 -0.158497 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070959D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469786 9 O s 242 0.325509 9 O s
180 -0.200757 7 O s 184 -0.163179 7 O s
213 0.158627 8 C s 234 -0.158642 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046818D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483217 1 O s 10 0.315301 1 O s
35 0.215134 2 C s 2 -0.164864 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780799D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221778 3 C s 296 0.216784 11 C s
93 0.209630 4 C s 122 0.198408 5 C s
151 0.173777 6 C s 209 0.172669 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804415D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.259917 8 C s 93 0.236833 4 C s
122 0.203102 5 C s 267 0.192501 10 C s
296 -0.178002 11 C s
Vector 17 Occ=2.000000D+00 E=-7.783993D-01
MO Center= 3.8D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270949 3 C s 151 -0.249922 6 C s
122 -0.209906 5 C s 296 0.175379 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111485D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332678 10 C s 93 -0.170178 4 C s
151 0.156712 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672228D-01
MO Center= 6.9D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218270 11 C s 35 0.201493 2 C s
151 0.174394 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445797D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229581 4 C s 35 -0.188941 2 C s
122 -0.188141 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805176D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223925 2 C s 209 0.171732 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745851D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194574 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.342998D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121613 9 O py 38 0.120352 2 C pz
321 0.111045 12 H s 96 -0.109513 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088006D-01
MO Center= -1.4D-02, -5.1D-01, 6.8D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163238 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911683D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192061 3 C s 130 -0.154665 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815463D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181281 9 O px 268 0.180400 10 C px
243 0.156728 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594761D-01
MO Center= -3.6D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139231 6 C s 299 0.137919 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501743D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127430 7 O py 8 0.119447 1 O py
298 0.119537 11 C py 10 0.115747 1 O s
391 -0.115440 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449757D-01
MO Center= 4.6D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140360 10 C py 268 0.127214 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342326D-01
MO Center= 4.8D-01, -3.6D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.193008 7 O px 185 0.168746 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216457D-01
MO Center= -8.1D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191239 1 O py 72 -0.179454 3 C s
182 -0.164156 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065936D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219250 1 O px 36 0.188499 2 C px
11 0.182090 1 O px
Vector 33 Occ=2.000000D+00 E=-3.958052D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194255 7 O py 186 0.160010 7 O py
96 -0.150993 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857474D-01
MO Center= 7.4D-03, 2.2D-01, 1.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183325 4 C py 66 -0.154267 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703379D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146383 7 O px 185 0.136012 7 O px
239 -0.132013 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437401D-01
MO Center= 1.2D-01, -6.2D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188449 9 O pz 245 0.174757 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.264910D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252860 9 O px 243 0.238971 9 O px
235 0.174154 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661303D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188968 5 C px 297 -0.178763 11 C px
127 0.167376 5 C px 301 -0.156365 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620209D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325276 1 O pz 13 0.302984 1 O pz
5 0.225223 1 O pz 43 0.204932 2 C s
7 -0.179693 1 O px 11 -0.167504 1 O px
322 -0.164613 12 H s
Vector 40 Occ=2.000000D+00 E=-2.359073D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207408 9 O px 243 0.203658 9 O px
210 -0.162140 8 C px 214 -0.157556 8 C px
Vector 41 Occ=0.000000D+00 E=-6.740430D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274347 2 C px 156 0.208380 6 C px
11 -0.201636 1 O px 36 0.202412 2 C px
102 -0.188601 4 C px 7 -0.186234 1 O px
73 0.184088 3 C px 42 0.167005 2 C pz
152 0.156446 6 C px 158 0.153639 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.007586D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.529650 8 C py 305 -0.476817 11 C px
275 0.467295 10 C s 131 -0.432823 5 C px
220 0.429232 8 C pz 218 0.340741 8 C px
102 0.338052 4 C px 307 -0.316197 11 C pz
133 -0.296908 5 C pz 127 -0.280529 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472719D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.717673 14 H s 275 -1.558241 10 C s
43 -1.095476 2 C s 353 1.088866 15 H s
133 1.073250 5 C pz 75 0.908990 3 C pz
131 -0.777864 5 C px 219 -0.698816 8 C py
383 0.576153 18 H s 132 -0.568659 5 C py
Vector 44 Occ=0.000000D+00 E=-3.143469D-03
MO Center= -1.8D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.222307 10 C s 43 1.846645 2 C s
393 -1.613600 19 H s 383 -1.487355 18 H s
363 -1.387402 16 H s 130 -1.376607 5 C s
343 1.128704 14 H s 75 -1.074860 3 C pz
306 -1.053319 11 C py 307 1.046814 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.503833D-03
MO Center= -3.5D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.504216 3 C s 343 -2.391846 14 H s
43 2.348395 2 C s 133 -2.058154 5 C pz
393 -1.999538 19 H s 323 -1.957578 12 H s
75 -1.689500 3 C pz 130 -1.412610 5 C s
306 -1.381423 11 C py 131 1.351997 5 C px
Vector 46 Occ=0.000000D+00 E= 1.493531D-02
MO Center= -3.6D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.260265 5 C s 275 2.234172 10 C s
333 -2.211814 13 H s 393 2.087511 19 H s
43 -1.895460 2 C s 343 -1.674002 14 H s
72 -1.632663 3 C s 306 1.560456 11 C py
103 1.476073 4 C py 383 -1.241810 18 H s
Vector 47 Occ=0.000000D+00 E= 2.313573D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.471043 3 C s 130 -2.379672 5 C s
383 -2.385119 18 H s 363 2.160700 16 H s
275 -1.716423 10 C s 373 1.550194 17 H s
219 -1.212413 8 C py 75 -1.139093 3 C pz
102 0.944103 4 C px 104 -0.886474 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730869D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.544474 3 C s 130 -5.315125 5 C s
323 2.869442 12 H s 43 -2.451990 2 C s
104 -2.460515 4 C pz 101 -2.190415 4 C s
162 1.833283 6 C pz 393 -1.786944 19 H s
74 1.420042 3 C py 159 1.400229 6 C s
Vector 49 Occ=0.000000D+00 E= 2.920083D-02
MO Center= 1.6D-01, -9.2D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.077937 5 C s 43 2.971530 2 C s
363 2.982185 16 H s 333 -2.713472 13 H s
103 2.693162 4 C py 275 2.621560 10 C s
159 -2.316687 6 C s 277 1.929942 10 C py
393 1.833652 19 H s 373 -1.796546 17 H s
Vector 50 Occ=0.000000D+00 E= 3.753070D-02
MO Center= -5.0D-02, -6.6D-01, -7.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.170394 2 C s 159 -2.366941 6 C s
383 2.359471 18 H s 75 -2.025925 3 C pz
373 -2.003639 17 H s 333 -1.741418 13 H s
72 -1.504062 3 C s 101 1.455392 4 C s
132 -1.238622 5 C py 103 1.219285 4 C py
Vector 51 Occ=0.000000D+00 E= 4.838370D-02
MO Center= -8.7D-02, -2.1D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.123219 3 C s 343 -3.616415 14 H s
393 -3.433707 19 H s 130 -3.254176 5 C s
363 3.191715 16 H s 373 -2.759099 17 H s
333 2.743830 13 H s 133 -2.447116 5 C pz
307 2.100613 11 C pz 103 -2.042967 4 C py
Vector 52 Occ=0.000000D+00 E= 5.668391D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.091698 14 H s 333 -4.240271 13 H s
132 -3.723367 5 C py 219 -3.015326 8 C py
101 2.740699 4 C s 103 2.726318 4 C py
393 -2.735311 19 H s 323 2.668167 12 H s
74 -2.215594 3 C py 353 -2.173191 15 H s
Vector 53 Occ=0.000000D+00 E= 6.013863D-02
MO Center= -1.2D-02, 3.6D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.878544 3 C s 130 -4.569577 5 C s
343 3.174321 14 H s 393 -2.972893 19 H s
104 -2.387665 4 C pz 333 -2.387213 13 H s
323 2.228805 12 H s 73 2.179552 3 C px
373 2.023275 17 H s 103 2.008514 4 C py
Vector 54 Occ=0.000000D+00 E= 6.679207D-02
MO Center= 5.3D-01, -7.5D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.345253 3 C s 43 -8.135409 2 C s
130 -6.209948 5 C s 101 -5.805055 4 C s
159 5.731062 6 C s 74 3.618937 3 C py
161 2.402084 6 C py 275 2.222367 10 C s
73 -1.954208 3 C px 46 1.840648 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.119114D-02
MO Center= -8.2D-01, 5.3D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.563977 3 C s 130 -8.463752 5 C s
101 -3.512464 4 C s 43 -3.223647 2 C s
104 -2.850301 4 C pz 75 -2.745825 3 C pz
159 2.394040 6 C s 307 2.359319 11 C pz
393 -2.320068 19 H s 102 2.224653 4 C px
Vector 56 Occ=0.000000D+00 E= 8.433556D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.171373 2 C s 75 -10.984279 3 C pz
159 -9.506038 6 C s 133 -8.533884 5 C pz
73 6.954190 3 C px 101 6.165907 4 C s
343 -5.644008 14 H s 131 5.523227 5 C px
130 -4.979849 5 C s 161 -4.406586 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663015D-02
MO Center= -6.6D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.888390 2 C s 159 -8.946200 6 C s
101 6.508931 4 C s 75 -5.580465 3 C pz
72 -4.737297 3 C s 74 -3.980246 3 C py
333 -3.936557 13 H s 132 -3.884778 5 C py
133 -3.491132 5 C pz 103 3.020788 4 C py
Vector 58 Occ=0.000000D+00 E= 9.585147D-02
MO Center= -2.7D-01, -8.9D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.820255 2 C s 219 6.599628 8 C py
306 -4.288320 11 C py 275 3.962498 10 C s
75 -3.741579 3 C pz 373 3.564941 17 H s
133 -3.444394 5 C pz 383 -3.234404 18 H s
393 -3.223674 19 H s 130 -2.963631 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010688D-01
MO Center= 3.7D-01, -4.0D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.581051 2 C s 219 5.210395 8 C py
159 -3.316684 6 C s 306 -3.046351 11 C py
275 3.001022 10 C s 131 2.883838 5 C px
160 -2.818900 6 C px 343 -2.821936 14 H s
133 -2.517133 5 C pz 75 -2.290657 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055407D-01
MO Center= -1.3D-01, -6.3D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.174625 2 C s 75 -9.563881 3 C pz
159 -9.197260 6 C s 275 -7.516572 10 C s
133 -7.474904 5 C pz 393 -6.534589 19 H s
130 -6.300569 5 C s 73 5.779225 3 C px
162 5.189433 6 C pz 101 5.103309 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122885D-01
MO Center= 5.9D-01, 1.1D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.976666 2 C s 72 -13.594369 3 C s
159 -12.538879 6 C s 132 -6.235975 5 C py
343 5.796141 14 H s 101 5.474050 4 C s
46 -4.656718 2 C pz 75 -4.594752 3 C pz
74 -4.276993 3 C py 161 -4.036723 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142500D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.886854 3 C s 275 8.875757 10 C s
307 6.252492 11 C pz 393 -6.203507 19 H s
130 -5.356879 5 C s 306 -4.781663 11 C py
305 -4.394534 11 C px 323 -3.788535 12 H s
75 -3.348321 3 C pz 74 3.020434 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188414D-01
MO Center= 4.0D-01, 5.9D-01, -8.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.132070 3 C s 130 -10.324475 5 C s
159 7.546003 6 C s 275 6.849809 10 C s
43 -6.354859 2 C s 101 -5.812652 4 C s
74 5.598723 3 C py 104 -3.846741 4 C pz
103 3.516161 4 C py 343 -3.359365 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260358D-01
MO Center= 6.6D-03, -1.7D+00, -5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.165269 3 C s 43 -14.723502 2 C s
130 -14.510060 5 C s 275 -12.256761 10 C s
159 12.115645 6 C s 219 -8.566502 8 C py
101 -7.342305 4 C s 162 5.841393 6 C pz
74 5.604419 3 C py 307 4.898529 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280474D-01
MO Center= -2.9D-01, -8.7D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.833052 2 C s 159 -9.436068 6 C s
72 -6.636023 3 C s 275 -5.420654 10 C s
101 5.152129 4 C s 75 -4.698495 3 C pz
219 4.377696 8 C py 73 4.191647 3 C px
306 -4.188762 11 C py 161 -3.783002 6 C py
Vector 66 Occ=0.000000D+00 E= 1.315015D-01
MO Center= -2.2D-01, 3.2D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.929825 3 C s 130 -6.565493 5 C s
43 4.593160 2 C s 323 -3.971440 12 H s
104 -3.826508 4 C pz 363 3.406487 16 H s
74 3.279717 3 C py 219 3.233732 8 C py
277 2.801280 10 C py 131 2.707230 5 C px
Vector 67 Occ=0.000000D+00 E= 1.396025D-01
MO Center= -5.9D-02, -9.1D-01, 4.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.360798 16 H s 277 4.016476 10 C py
373 -3.448327 17 H s 275 2.865177 10 C s
305 -2.416736 11 C px 306 2.350356 11 C py
74 -2.164949 3 C py 162 2.157327 6 C pz
43 -2.137830 2 C s 383 -2.052536 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405658D-01
MO Center= -5.4D-01, -4.8D-01, 6.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.586484 3 C s 43 -13.113969 2 C s
159 11.656917 6 C s 101 -7.341416 4 C s
74 6.598361 3 C py 130 -6.323235 5 C s
75 5.540518 3 C pz 46 5.231448 2 C pz
161 4.264665 6 C py 220 4.284508 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.454991D-01
MO Center= -5.1D-01, 3.1D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.167433 2 C s 159 -10.511461 6 C s
132 -8.330136 5 C py 73 7.828459 3 C px
104 -7.630960 4 C pz 75 -7.354700 3 C pz
130 -7.288004 5 C s 46 -6.871124 2 C pz
323 6.157286 12 H s 393 -6.104400 19 H s
Vector 70 Occ=0.000000D+00 E= 1.492185D-01
MO Center= -3.0D-01, 2.6D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.787290 3 C s 130 -6.561698 5 C s
104 -5.446714 4 C pz 275 -4.927288 10 C s
323 4.951568 12 H s 103 -4.872082 4 C py
101 -4.719865 4 C s 159 4.622829 6 C s
102 4.104102 4 C px 393 -3.857635 19 H s
Vector 71 Occ=0.000000D+00 E= 1.505094D-01
MO Center= 5.0D-01, 1.3D+00, -7.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.239328 2 C s 159 -9.441769 6 C s
103 8.855554 4 C py 132 -8.572705 5 C py
333 -8.610123 13 H s 75 -7.862810 3 C pz
101 7.472256 4 C s 130 -6.738708 5 C s
102 5.936109 4 C px 343 5.712660 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601512D-01
MO Center= 3.4D-02, 5.2D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.379949 14 H s 132 -7.205339 5 C py
162 -5.751208 6 C pz 72 -5.712895 3 C s
133 5.646855 5 C pz 220 4.553146 8 C pz
103 4.432865 4 C py 333 -3.759122 13 H s
43 3.310453 2 C s 393 -3.073826 19 H s
Vector 73 Occ=0.000000D+00 E= 1.638827D-01
MO Center= 4.6D-01, -2.4D-01, 2.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.869950 2 C s 72 -13.738082 3 C s
159 -13.181390 6 C s 75 -10.783603 3 C pz
101 9.410773 4 C s 130 5.344127 5 C s
133 -5.149453 5 C pz 307 4.451481 11 C pz
74 -4.373866 3 C py 219 -4.130616 8 C py
Vector 74 Occ=0.000000D+00 E= 1.642510D-01
MO Center= -4.3D-01, -1.0D+00, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.522807 3 C s 130 -24.761027 5 C s
104 -11.216943 4 C pz 101 -11.046694 4 C s
43 -9.724428 2 C s 74 9.750496 3 C py
159 9.144746 6 C s 393 -8.967252 19 H s
102 6.954170 4 C px 323 5.547683 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708179D-01
MO Center= 3.5D-01, -5.7D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.003913 3 C s 103 5.197211 4 C py
130 -5.034826 5 C s 43 -4.506514 2 C s
333 -4.357237 13 H s 306 3.863501 11 C py
343 3.489461 14 H s 307 3.363724 11 C pz
132 -3.154916 5 C py 45 2.931440 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809767D-01
MO Center= -4.2D-01, 5.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.869538 2 C s 130 -9.439815 5 C s
72 6.871579 3 C s 75 -6.572193 3 C pz
133 -6.155967 5 C pz 102 5.942445 4 C px
333 5.785182 13 H s 159 -4.987827 6 C s
104 -4.926637 4 C pz 103 -4.900989 4 C py
Vector 77 Occ=0.000000D+00 E= 1.823100D-01
MO Center= 5.0D-01, -1.1D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.573572 5 C s 43 -18.511165 2 C s
104 14.861035 4 C pz 72 -13.810523 3 C s
75 12.169767 3 C pz 159 9.948039 6 C s
132 8.398605 5 C py 73 -7.741076 3 C px
102 -7.629546 4 C px 131 -6.433544 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928441D-01
MO Center= 1.7D-01, 1.8D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.915544 2 C s 72 -17.310095 3 C s
159 -15.202914 6 C s 101 9.105933 4 C s
46 -6.080726 2 C pz 73 5.406336 3 C px
131 5.027456 5 C px 74 -4.644493 3 C py
104 -4.575581 4 C pz 130 4.376052 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977690D-01
MO Center= -8.1D-02, -3.4D-02, 9.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.526138 2 C s 75 -10.640854 3 C pz
130 -10.537268 5 C s 159 -10.509660 6 C s
73 10.189979 3 C px 161 -7.870933 6 C py
131 7.493430 5 C px 306 -6.540851 11 C py
133 -6.475498 5 C pz 104 -5.859445 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023589D-01
MO Center= 2.5D-01, 1.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.272346 3 C s 130 -37.204013 5 C s
104 -16.850921 4 C pz 101 -13.914508 4 C s
74 10.942594 3 C py 159 9.923664 6 C s
102 9.823682 4 C px 43 -8.177289 2 C s
161 6.800714 6 C py 132 -5.661054 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072545D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.779927 3 C s 130 -31.737157 5 C s
133 -14.409254 5 C pz 219 13.587527 8 C py
74 12.690862 3 C py 75 -12.713665 3 C pz
162 10.522388 6 C pz 104 -10.441895 4 C pz
101 -10.010528 4 C s 275 9.345614 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242372D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.058998 2 C s 159 -16.258046 6 C s
72 -11.837712 3 C s 132 -9.951525 5 C py
219 -8.552568 8 C py 104 -8.331119 4 C pz
46 -7.541619 2 C pz 162 6.180941 6 C pz
101 5.964793 4 C s 102 5.701408 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350369D-01
MO Center= 4.3D-01, -4.3D-01, 1.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.264268 3 C s 219 -12.629751 8 C py
275 -11.603503 10 C s 130 -9.023721 5 C s
73 6.985820 3 C px 220 -5.793096 8 C pz
104 -5.032057 4 C pz 75 -4.856721 3 C pz
213 4.414981 8 C s 217 4.303268 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411290D-01
MO Center= 3.9D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.976972 5 C s 72 47.450240 3 C s
104 -26.211194 4 C pz 75 -24.037034 3 C pz
43 18.880448 2 C s 102 18.377613 4 C px
133 -15.679237 5 C pz 132 -14.048790 5 C py
73 12.678038 3 C px 103 11.443541 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460847D-01
MO Center= 5.7D-02, -8.5D-02, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.344697 3 C s 101 -14.421400 4 C s
130 -14.403903 5 C s 159 13.351839 6 C s
43 -12.388083 2 C s 275 11.112903 10 C s
74 9.864952 3 C py 219 8.513877 8 C py
75 7.531468 3 C pz 104 -7.250216 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519088D-01
MO Center= 4.7D-01, -7.4D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.677713 5 C s 72 22.490303 3 C s
104 -12.492117 4 C pz 75 -11.761697 3 C pz
132 -10.997664 5 C py 73 10.766008 3 C px
219 -10.053401 8 C py 43 9.842146 2 C s
133 -6.843476 5 C pz 306 6.810392 11 C py
Vector 87 Occ=0.000000D+00 E= 2.577358D-01
MO Center= 2.3D-01, 2.6D-01, 7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.036238 3 C s 130 -18.978075 5 C s
104 -11.960392 4 C pz 219 10.678004 8 C py
306 -8.531090 11 C py 101 -7.627155 4 C s
74 7.477433 3 C py 393 -5.888146 19 H s
102 4.929822 4 C px 73 4.763809 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617374D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.969636 2 C s 72 -44.257564 3 C s
159 -40.854568 6 C s 101 25.726581 4 C s
75 -20.513386 3 C pz 74 -16.211401 3 C py
161 -14.940816 6 C py 73 12.579110 3 C px
162 -10.737171 6 C pz 130 10.621971 5 C s
Vector 89 Occ=0.000000D+00 E= 2.670984D-01
MO Center= -3.4D-01, 1.1D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.674485 2 C s 159 -38.660893 6 C s
72 -25.310322 3 C s 75 -25.167174 3 C pz
101 22.108583 4 C s 132 -18.264521 5 C py
73 14.769955 3 C px 275 10.774633 10 C s
104 -9.824962 4 C pz 74 -9.207165 3 C py
Vector 90 Occ=0.000000D+00 E= 2.723538D-01
MO Center= -2.9D-01, 5.7D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.418535 3 C s 130 -15.410389 5 C s
43 -10.353768 2 C s 101 -7.629999 4 C s
275 7.479517 10 C s 159 7.370686 6 C s
133 -7.307580 5 C pz 307 7.083246 11 C pz
162 6.995902 6 C pz 74 5.631822 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771086D-01
MO Center= 7.5D-01, 7.0D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.597801 2 C s 159 -29.632538 6 C s
75 -22.929855 3 C pz 133 -16.249976 5 C pz
73 14.013912 3 C px 101 13.574265 4 C s
130 -13.269874 5 C s 104 -11.570384 4 C pz
131 10.141100 5 C px 72 -8.799065 3 C s
Vector 92 Occ=0.000000D+00 E= 2.872811D-01
MO Center= -1.7D-02, -2.7D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.710657 3 C s 130 -24.818144 5 C s
275 -17.651411 10 C s 104 -13.905625 4 C pz
219 -10.130424 8 C py 102 8.775804 4 C px
132 -7.971951 5 C py 75 -7.130200 3 C pz
133 -6.464417 5 C pz 307 6.200994 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901737D-01
MO Center= -1.8D-01, 3.5D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.997869 2 C s 130 -19.370106 5 C s
75 -15.008149 3 C pz 72 13.594128 3 C s
275 -13.372064 10 C s 132 -12.289797 5 C py
104 -11.848398 4 C pz 159 -10.475845 6 C s
73 9.221433 3 C px 102 7.484155 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935684D-01
MO Center= 1.3D-02, 7.4D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.536930 3 C pz 307 10.342028 11 C pz
219 -10.247776 8 C py 220 -10.297695 8 C pz
72 10.188295 3 C s 130 -8.763171 5 C s
133 -7.618074 5 C pz 73 6.094019 3 C px
162 5.941721 6 C pz 104 -5.735394 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045498D-01
MO Center= -4.6D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.262905 5 C s 43 -28.382193 2 C s
72 -26.560561 3 C s 104 25.594556 4 C pz
75 22.712436 3 C pz 132 21.366926 5 C py
159 16.685225 6 C s 102 -16.303953 4 C px
73 -13.574135 3 C px 46 9.590497 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135870D-01
MO Center= -3.1D-01, -1.3D+00, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.260869 3 C s 130 -12.064993 5 C s
43 -11.886485 2 C s 159 10.001415 6 C s
101 -8.432572 4 C s 74 7.258371 3 C py
275 5.615531 10 C s 161 4.926289 6 C py
160 -3.763440 6 C px 213 -3.711698 8 C s
Vector 97 Occ=0.000000D+00 E= 3.231084D-01
MO Center= -4.9D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.928727 3 C s 130 -32.279730 5 C s
43 -21.836959 2 C s 159 20.204275 6 C s
101 -17.492655 4 C s 104 -14.633713 4 C pz
74 13.311951 3 C py 161 9.894802 6 C py
102 9.329005 4 C px 219 -6.581090 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291353D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.643507 3 C s 130 -32.234297 5 C s
43 17.641420 2 C s 104 -15.731516 4 C pz
75 -13.468883 3 C pz 133 -13.474015 5 C pz
74 12.563306 3 C py 102 9.895544 4 C px
73 8.281648 3 C px 131 8.001917 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388694D-01
MO Center= 4.0D-01, -4.8D-03, 9.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.127047 5 C s 72 -8.249715 3 C s
246 -6.024778 9 O s 132 5.791440 5 C py
161 -5.742221 6 C py 104 5.673893 4 C pz
343 -5.361640 14 H s 101 5.308981 4 C s
219 5.138691 8 C py 126 5.105514 5 C s
Vector 100 Occ=0.000000D+00 E= 3.486922D-01
MO Center= 4.3D-01, -3.8D-01, -7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.245884 2 C s 159 -16.928624 6 C s
72 -16.616272 3 C s 74 -13.534395 3 C py
219 -11.676053 8 C py 101 10.500692 4 C s
132 -10.520949 5 C py 306 9.713814 11 C py
75 -6.255065 3 C pz 103 5.737116 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575169D-01
MO Center= 6.1D-01, -2.5D-01, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.324732 2 C s 72 -21.029713 3 C s
159 -18.275666 6 C s 75 -11.648772 3 C pz
103 -11.434643 4 C py 101 10.948504 4 C s
161 -10.205352 6 C py 246 -8.334364 9 O s
130 8.001953 5 C s 73 7.459307 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596306D-01
MO Center= -4.3D-01, 7.5D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.734469 3 C s 130 -22.675499 5 C s
159 21.581385 6 C s 43 -18.947169 2 C s
74 18.191291 3 C py 101 -15.918915 4 C s
306 -10.429983 11 C py 104 -8.193161 4 C pz
275 7.749691 10 C s 393 -6.577198 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634277D-01
MO Center= 1.2D-01, 4.6D-03, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.878041 2 C s 130 -12.260094 5 C s
104 -9.495382 4 C pz 132 -7.983067 5 C py
159 -7.711245 6 C s 75 -7.438478 3 C pz
102 6.211040 4 C px 72 5.743700 3 C s
103 5.386237 4 C py 188 -4.744130 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662569D-01
MO Center= -4.1D-02, 1.5D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.783637 2 C s 159 -20.368079 6 C s
75 -12.443784 3 C pz 162 -9.878850 6 C pz
104 -9.507749 4 C pz 72 -9.057891 3 C s
101 8.174420 4 C s 130 -8.161149 5 C s
73 7.817289 3 C px 161 -7.817301 6 C py
Vector 105 Occ=0.000000D+00 E= 3.809960D-01
MO Center= 9.5D-02, 1.3D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.848284 5 C s 72 21.547610 3 C s
43 10.526932 2 C s 104 -8.903347 4 C pz
132 -8.192823 5 C py 74 7.839660 3 C py
75 -7.521529 3 C pz 188 7.167391 7 O s
14 -5.967331 1 O s 102 5.958389 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864142D-01
MO Center= -2.8D-01, 2.3D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.481646 3 C s 130 -10.883129 5 C s
104 -5.752554 4 C pz 68 4.903608 3 C s
103 4.207660 4 C py 75 -3.719921 3 C pz
102 3.623579 4 C px 300 -3.440233 11 C s
275 -3.011985 10 C s 97 2.943863 4 C s
Vector 107 Occ=0.000000D+00 E= 3.925391D-01
MO Center= 3.1D-01, -3.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.682991 3 C s 159 23.166291 6 C s
43 -22.850403 2 C s 101 -16.093006 4 C s
130 -14.412351 5 C s 74 13.511419 3 C py
219 9.372332 8 C py 275 9.381742 10 C s
75 8.450112 3 C pz 306 -6.966053 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291531D-01
MO Center= -2.3D-01, -5.3D-01, 5.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.908545 5 C s 72 -12.169317 3 C s
75 11.901508 3 C pz 43 -10.601572 2 C s
104 8.183178 4 C pz 159 8.092163 6 C s
73 -7.275944 3 C px 133 6.617495 5 C pz
300 6.319602 11 C s 102 -5.349885 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382676D-01
MO Center= -2.1D-02, -7.9D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.020034 2 C s 159 -8.006715 6 C s
72 -6.584221 3 C s 75 -4.886956 3 C pz
306 -4.694387 11 C py 39 -4.613202 2 C s
300 4.412581 11 C s 219 3.798372 8 C py
188 3.717259 7 O s 101 3.527039 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478793D-01
MO Center= 3.1D-01, -2.3D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.741183 2 C s 159 -27.942880 6 C s
75 -20.768829 3 C pz 101 15.036134 4 C s
72 -13.470944 3 C s 73 12.281312 3 C px
74 -10.212879 3 C py 188 8.767587 7 O s
132 -8.602942 5 C py 133 -8.250898 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606515D-01
MO Center= 4.1D-02, 1.2D+00, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.025890 5 C s 72 -12.037555 3 C s
75 7.451440 3 C pz 104 5.765346 4 C pz
132 4.629975 5 C py 213 4.561129 8 C s
73 -4.467638 3 C px 14 -4.439538 1 O s
219 -4.318531 8 C py 43 -4.235187 2 C s
Vector 112 Occ=0.000000D+00 E= 4.663074D-01
MO Center= 7.9D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.483550 2 C s 300 6.798900 11 C s
159 -6.108776 6 C s 188 5.453975 7 O s
155 -5.388799 6 C s 97 -4.567465 4 C s
162 4.568489 6 C pz 213 -4.122300 8 C s
130 -3.735424 5 C s 75 -3.368977 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803484D-01
MO Center= -5.1D-01, 9.7D-01, 7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.787340 3 C s 43 -15.858890 2 C s
159 13.090711 6 C s 130 -10.428816 5 C s
39 -7.482896 2 C s 101 -7.153561 4 C s
14 5.424942 1 O s 126 5.277594 5 C s
188 -5.013718 7 O s 74 4.970277 3 C py
Vector 114 Occ=0.000000D+00 E= 4.841835D-01
MO Center= 1.3D-01, 6.1D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.601152 2 C s 219 -4.320419 8 C py
300 4.240223 11 C s 126 4.072151 5 C s
97 -4.006152 4 C s 75 -3.983525 3 C pz
159 -3.663742 6 C s 271 -3.291758 10 C s
101 3.128335 4 C s 275 -3.132740 10 C s
Vector 115 Occ=0.000000D+00 E= 5.045133D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.624836 4 C s 75 12.459415 3 C pz
130 12.024506 5 C s 43 -9.785665 2 C s
126 -8.250538 5 C s 159 8.223148 6 C s
73 -7.884185 3 C px 132 7.314392 5 C py
300 6.974820 11 C s 72 -5.942310 3 C s
center of mass
--------------
x = 0.06280858 y = 0.06890220 z = 0.08849245
moments of inertia (a.u.)
------------------
2949.951058551724 383.578577893488 677.315323803971
383.578577893488 1630.451081423508 -892.663980553848
677.315323803971 -892.663980553848 2143.162281412210
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.628716 -2.691800 -2.691800 6.012317
1 0 1 0 -0.867379 -0.667331 -0.667331 0.467283
1 0 0 1 -1.522827 -1.920331 -1.920331 2.317836
2 2 0 0 -47.751410 -136.248514 -136.248514 224.745618
2 1 1 0 5.489629 98.754292 98.754292 -192.018955
2 1 0 1 -1.852716 181.311679 181.311679 -364.476074
2 0 2 0 -51.895960 -500.195461 -500.195461 948.494962
2 0 1 1 -6.292068 -239.240762 -239.240762 472.189456
2 0 0 2 -46.113687 -355.376446 -355.376446 664.639205
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.529562 5.172697 4.740812 0.000009 0.000005 0.000005
2 C -2.312017 2.942183 4.271808 0.000018 -0.000019 0.000008
3 C -0.986287 1.898236 2.057979 -0.000150 0.000007 -0.000100
4 C 0.161263 3.479775 0.281502 -0.000022 0.000022 -0.000029
5 C 1.398958 2.419636 -1.754130 0.000098 -0.000010 0.000078
6 C 1.529455 -0.200337 -2.076583 -0.000636 0.000017 -0.000383
7 O 2.845497 -1.230507 -4.048115 0.000047 0.000014 0.000002
8 C 0.338006 -1.809713 -0.330316 0.001780 -0.000026 0.000398
9 O 0.331613 -4.385381 -0.382958 -0.003118 0.000046 -0.000390
10 C 0.480263 -5.747742 -2.716765 0.001502 -0.000031 0.000116
11 C -0.886143 -0.710767 1.721577 0.000457 -0.000024 0.000288
12 H -3.140754 1.505422 5.550135 -0.000015 0.000008 -0.000003
13 H 0.073112 5.503281 0.533111 -0.000015 -0.000001 -0.000001
14 H 2.324501 3.617450 -3.134703 0.000028 -0.000010 0.000010
15 H 3.530563 0.105513 -5.073637 -0.000093 0.000006 -0.000053
16 H 0.021258 -7.688292 -2.227681 0.000210 -0.000036 0.000054
17 H 2.359931 -5.657007 -3.535240 -0.000055 0.000167 -0.000103
18 H -0.900027 -5.037598 -4.072780 -0.000120 -0.000135 0.000055
19 H -1.777634 -1.963578 3.070283 0.000073 -0.000000 0.000048
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.29 |
----------------------------------------
| WALL | 0.01 | 15.39 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 43 -535.49140434 -1.7D-06 0.00082 0.00013 0.00338 0.01234 2583.0
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 1.21163 0.00000
2 Stretch 2 3 1.47302 0.00000
3 Stretch 2 12 1.10814 0.00000
4 Stretch 3 4 1.39747 -0.00000
5 Stretch 3 11 1.39306 -0.00000
6 Stretch 4 5 1.37988 -0.00000
7 Stretch 4 13 1.08005 -0.00000
8 Stretch 5 6 1.39860 0.00000
9 Stretch 5 14 1.08415 0.00000
10 Stretch 6 7 1.36771 0.00001
11 Stretch 6 8 1.40597 0.00000
12 Stretch 7 15 0.96217 0.00000
13 Stretch 8 9 1.36327 -0.00000
14 Stretch 8 11 1.39169 0.00001
15 Stretch 9 10 1.43218 -0.00000
16 Stretch 10 16 1.08651 -0.00000
17 Stretch 10 17 1.08595 -0.00000
18 Stretch 10 18 1.09071 -0.00000
19 Stretch 11 19 1.08233 -0.00000
20 Bend 1 2 3 124.99531 -0.00000
21 Bend 1 2 12 120.38052 -0.00000
22 Bend 2 3 4 121.15523 0.00000
23 Bend 2 3 11 119.43497 -0.00000
24 Bend 3 2 12 114.62416 0.00001
25 Bend 3 4 5 119.20383 -0.00001
26 Bend 3 4 13 119.47550 -0.00000
27 Bend 3 11 8 122.10960 0.00001
28 Bend 3 11 19 120.41192 -0.00000
29 Bend 4 3 11 119.40888 0.00000
30 Bend 4 5 6 121.44628 0.00001
31 Bend 4 5 14 120.18437 0.00000
32 Bend 5 4 13 121.31955 0.00001
33 Bend 5 6 7 120.88513 -0.00002
34 Bend 5 6 8 119.87678 -0.00000
35 Bend 6 5 14 118.36263 -0.00001
36 Bend 6 7 15 109.22096 -0.00001
37 Bend 6 8 9 126.39080 0.00006
38 Bend 6 8 11 117.93175 -0.00001
39 Bend 7 6 8 119.22629 0.00002
40 Bend 8 9 10 121.38301 0.00007
41 Bend 8 11 19 117.47833 -0.00000
42 Bend 9 8 11 115.63027 -0.00005
43 Bend 9 10 16 104.95577 -0.00002
44 Bend 9 10 17 111.83769 -0.00000
45 Bend 9 10 18 110.92226 0.00002
46 Bend 16 10 17 109.97206 -0.00000
47 Bend 16 10 18 109.42919 0.00001
48 Bend 17 10 18 109.61887 -0.00001
49 Torsion 1 2 3 4 0.16191 0.00000
50 Torsion 1 2 3 11 -179.48691 -0.00001
51 Torsion 2 3 4 5 179.52540 -0.00001
52 Torsion 2 3 4 13 -0.09333 -0.00001
53 Torsion 2 3 11 8 -179.98197 -0.00000
54 Torsion 2 3 11 19 0.15852 -0.00000
55 Torsion 3 4 5 6 -0.00854 0.00002
56 Torsion 3 4 5 14 -179.05033 -0.00001
57 Torsion 3 11 8 6 0.91873 0.00000
58 Torsion 3 11 8 9 178.58138 0.00007
59 Torsion 4 3 2 12 -179.81138 0.00000
60 Torsion 4 3 11 8 0.36301 -0.00002
61 Torsion 4 3 11 19 -179.49650 -0.00002
62 Torsion 4 5 6 7 -177.42438 -0.00006
63 Torsion 4 5 6 8 1.31650 -0.00004
64 Torsion 5 4 3 11 -0.82569 0.00001
65 Torsion 5 6 7 15 -1.76675 -0.00004
66 Torsion 5 6 8 9 -179.11681 -0.00005
67 Torsion 5 6 8 11 -1.73488 0.00003
68 Torsion 6 5 4 13 179.60292 0.00002
69 Torsion 6 8 9 10 -29.95185 0.00082
70 Torsion 6 8 11 19 -179.21784 -0.00000
71 Torsion 7 6 5 14 1.63434 -0.00003
72 Torsion 7 6 8 9 -0.35501 -0.00003
73 Torsion 7 6 8 11 177.02692 0.00005
74 Torsion 8 6 5 14 -179.62478 -0.00001
75 Torsion 8 6 7 15 179.48429 -0.00006
76 Torsion 8 9 10 16 -167.82296 -0.00022
77 Torsion 8 9 10 17 72.97350 -0.00020
78 Torsion 8 9 10 18 -49.74115 -0.00021
79 Torsion 9 8 11 19 -1.55519 0.00007
80 Torsion 10 9 8 11 152.61363 0.00074
81 Torsion 11 3 2 12 0.53980 -0.00001
82 Torsion 11 3 4 13 179.55558 0.00001
83 Torsion 13 4 5 14 0.56113 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 3.9D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29483E-07
Largest S eigenvalue : 8.44884E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.55D-06 6.04D-06 8.45D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2268.8
Time prior to 1st pass: 2268.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913969704 -1.12D+03 4.08D-05 5.00D-05 2273.8
d= 0,ls=0.0,diis 2 -535.4914059157 -8.95D-06 2.79D-06 3.89D-07 2278.8
d= 0,ls=0.0,diis 3 -535.4914060001 -8.44D-08 8.49D-07 1.04D-07 2283.7
Total DFT energy = -535.491406000108
One electron energy = -1881.105928382379
Coulomb energy = 836.466826887945
Exchange-Corr. energy = -72.238174260974
Nuclear repulsion energy = 581.385869755300
Numeric. integr. density = 79.999990811646
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019335D+01
MO Center= -2.8D-01, 1.3D+00, 7.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.438167 3 C s 88 -0.354784 4 C s
60 0.350892 3 C s 89 -0.284167 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097667D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467138 7 O s 184 0.320012 7 O s
238 0.182225 9 O s 176 -0.158525 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070944D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469862 9 O s 242 0.325530 9 O s
180 -0.200561 7 O s 184 -0.163043 7 O s
213 0.158560 8 C s 234 -0.158665 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046839D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483227 1 O s 10 0.315304 1 O s
35 0.215128 2 C s 2 -0.164866 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780816D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221784 3 C s 296 0.216794 11 C s
93 0.209637 4 C s 122 0.198404 5 C s
151 0.173775 6 C s 209 0.172657 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804370D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.259973 8 C s 93 0.236862 4 C s
122 0.203026 5 C s 267 0.192440 10 C s
296 -0.177957 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784018D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270924 3 C s 151 -0.249911 6 C s
122 -0.209991 5 C s 296 0.175432 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111335D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332619 10 C s 93 -0.170167 4 C s
151 0.156730 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672317D-01
MO Center= 7.0D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218254 11 C s 35 0.201505 2 C s
151 0.174418 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445811D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229575 4 C s 35 -0.188946 2 C s
122 -0.188151 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805163D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223967 2 C s 209 0.171814 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745881D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194256 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343033D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121590 9 O py 38 0.120318 2 C pz
321 0.111029 12 H s 96 -0.109494 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088039D-01
MO Center= -1.4D-02, -5.1D-01, 6.5D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163262 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911679D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192318 3 C s 130 -0.154807 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815205D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181238 9 O px 268 0.180244 10 C px
243 0.156703 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594832D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139227 6 C s 299 0.137921 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.502062D-01
MO Center= -1.2D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127089 7 O py 8 0.119191 1 O py
298 0.119643 11 C py 10 0.115526 1 O s
391 -0.115567 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449624D-01
MO Center= 4.7D-02, -7.3D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140105 10 C py 268 0.127363 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342816D-01
MO Center= 4.7D-01, -3.6D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192527 7 O px 185 0.168335 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216439D-01
MO Center= -7.9D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190930 1 O py 72 -0.178762 3 C s
182 -0.164005 7 O py
Vector 32 Occ=2.000000D+00 E=-4.066037D-01
MO Center= -7.1D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219221 1 O px 36 0.188373 2 C px
11 0.182061 1 O px
Vector 33 Occ=2.000000D+00 E=-3.958031D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194309 7 O py 186 0.160079 7 O py
96 -0.150964 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857658D-01
MO Center= 7.2D-03, 2.2D-01, 1.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183268 4 C py 66 -0.154200 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702854D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146381 7 O px 185 0.135998 7 O px
239 -0.131982 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437704D-01
MO Center= 1.2D-01, -6.1D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188231 9 O pz 245 0.174519 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.264189D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252885 9 O px 243 0.239027 9 O px
235 0.174176 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661376D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188935 5 C px 297 -0.178702 11 C px
127 0.167377 5 C px 301 -0.156339 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620396D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325206 1 O pz 13 0.302915 1 O pz
5 0.225173 1 O pz 43 0.204840 2 C s
7 -0.179672 1 O px 11 -0.167483 1 O px
322 -0.164577 12 H s
Vector 40 Occ=2.000000D+00 E=-2.359390D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207360 9 O px 243 0.203613 9 O px
210 -0.162170 8 C px 214 -0.157504 8 C px
Vector 41 Occ=0.000000D+00 E=-6.741372D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274305 2 C px 156 0.208450 6 C px
11 -0.201587 1 O px 36 0.202373 2 C px
102 -0.188300 4 C px 7 -0.186187 1 O px
73 0.184785 3 C px 42 0.167086 2 C pz
152 0.156421 6 C px 158 0.153580 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.008570D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.531698 8 C py 305 -0.477146 11 C px
275 0.469718 10 C s 131 -0.428985 5 C px
220 0.427917 8 C pz 102 0.339987 4 C px
218 0.341659 8 C px 307 -0.315545 11 C pz
133 -0.302195 5 C pz 127 -0.280356 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471966D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718386 14 H s 275 -1.550328 10 C s
43 -1.091942 2 C s 353 1.088872 15 H s
133 1.072939 5 C pz 75 0.908450 3 C pz
131 -0.779546 5 C px 219 -0.694729 8 C py
383 0.573391 18 H s 132 -0.567808 5 C py
Vector 44 Occ=0.000000D+00 E=-3.146087D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.216654 10 C s 43 1.840993 2 C s
393 -1.614117 19 H s 383 -1.487901 18 H s
130 -1.380348 5 C s 363 -1.386922 16 H s
343 1.124292 14 H s 75 -1.074915 3 C pz
306 -1.052153 11 C py 307 1.047817 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.503134D-03
MO Center= -3.4D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.510519 3 C s 343 -2.392433 14 H s
43 2.347571 2 C s 133 -2.061031 5 C pz
393 -1.997375 19 H s 323 -1.956351 12 H s
75 -1.691756 3 C pz 130 -1.417757 5 C s
306 -1.377190 11 C py 131 1.354333 5 C px
Vector 46 Occ=0.000000D+00 E= 1.491784D-02
MO Center= -5.8D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.255728 5 C s 275 2.229028 10 C s
333 -2.209783 13 H s 393 2.089139 19 H s
43 -1.897119 2 C s 343 -1.675915 14 H s
72 -1.627104 3 C s 306 1.562276 11 C py
103 1.476186 4 C py 383 -1.242913 18 H s
Vector 47 Occ=0.000000D+00 E= 2.314711D-02
MO Center= -1.4D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.494184 3 C s 130 -2.403955 5 C s
383 -2.382738 18 H s 363 2.174074 16 H s
275 -1.726608 10 C s 373 1.542521 17 H s
219 -1.222221 8 C py 75 -1.152824 3 C pz
102 0.953504 4 C px 104 -0.897125 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.731216D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.534901 3 C s 130 -5.317234 5 C s
323 2.873745 12 H s 104 -2.464318 4 C pz
43 -2.444521 2 C s 101 -2.187734 4 C s
162 1.826611 6 C pz 393 -1.795694 19 H s
74 1.420706 3 C py 159 1.402570 6 C s
Vector 49 Occ=0.000000D+00 E= 2.923618D-02
MO Center= 1.6D-01, -9.0D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.084107 5 C s 43 2.985858 2 C s
363 2.964823 16 H s 333 -2.716834 13 H s
103 2.695170 4 C py 275 2.612559 10 C s
159 -2.328975 6 C s 277 1.918466 10 C py
393 1.830522 19 H s 373 -1.785256 17 H s
Vector 50 Occ=0.000000D+00 E= 3.752917D-02
MO Center= -5.6D-02, -6.6D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.207131 2 C s 159 -2.393938 6 C s
383 2.361758 18 H s 75 -2.032377 3 C pz
373 -1.988841 17 H s 333 -1.762957 13 H s
72 -1.540541 3 C s 101 1.476544 4 C s
132 -1.251658 5 C py 103 1.234204 4 C py
Vector 51 Occ=0.000000D+00 E= 4.842629D-02
MO Center= -8.3D-02, -2.3D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.098219 3 C s 343 -3.593991 14 H s
393 -3.442015 19 H s 130 -3.271667 5 C s
363 3.185661 16 H s 373 -2.770176 17 H s
333 2.717083 13 H s 133 -2.452458 5 C pz
307 2.104760 11 C pz 103 -2.025110 4 C py
Vector 52 Occ=0.000000D+00 E= 5.665944D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.090042 14 H s 333 -4.235900 13 H s
132 -3.707288 5 C py 219 -3.013584 8 C py
101 2.731196 4 C s 103 2.720819 4 C py
393 -2.712213 19 H s 323 2.655619 12 H s
74 -2.213463 3 C py 353 -2.165695 15 H s
Vector 53 Occ=0.000000D+00 E= 6.016656D-02
MO Center= -6.4D-03, 3.6D-01, 9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.876310 3 C s 130 -4.559111 5 C s
343 3.200876 14 H s 393 -2.972399 19 H s
333 -2.400423 13 H s 104 -2.376510 4 C pz
323 2.232451 12 H s 73 2.158300 3 C px
103 2.017996 4 C py 373 2.023993 17 H s
Vector 54 Occ=0.000000D+00 E= 6.680285D-02
MO Center= 5.3D-01, -6.6D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.252428 3 C s 43 -8.114469 2 C s
130 -6.162687 5 C s 101 -5.792058 4 C s
159 5.720691 6 C s 74 3.610816 3 C py
161 2.414675 6 C py 275 2.234413 10 C s
73 -1.973640 3 C px 46 1.839315 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.115369D-02
MO Center= -8.2D-01, 4.8D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.622548 3 C s 130 -8.507919 5 C s
101 -3.538691 4 C s 43 -3.269602 2 C s
104 -2.857908 4 C pz 75 -2.747565 3 C pz
159 2.433984 6 C s 307 2.378193 11 C pz
393 -2.332547 19 H s 102 2.237699 4 C px
Vector 56 Occ=0.000000D+00 E= 8.435283D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.000168 2 C s 75 -10.912109 3 C pz
159 -9.391845 6 C s 133 -8.504025 5 C pz
73 6.916188 3 C px 101 6.091865 4 C s
343 -5.640232 14 H s 131 5.504792 5 C px
130 -4.969435 5 C s 161 -4.395017 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663714D-02
MO Center= -5.5D-02, 9.9D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.975633 2 C s 159 -9.001276 6 C s
101 6.553242 4 C s 75 -5.634584 3 C pz
72 -4.741323 3 C s 74 -3.993065 3 C py
333 -3.932518 13 H s 132 -3.908598 5 C py
133 -3.540691 5 C pz 73 3.026299 3 C px
Vector 58 Occ=0.000000D+00 E= 9.589262D-02
MO Center= -2.6D-01, -8.8D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.886790 2 C s 219 6.646882 8 C py
306 -4.303900 11 C py 275 4.001480 10 C s
75 -3.757566 3 C pz 373 3.568733 17 H s
133 -3.455437 5 C pz 383 -3.228437 18 H s
393 -3.220673 19 H s 130 -2.968895 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010559D-01
MO Center= 3.7D-01, -4.0D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.506487 2 C s 219 5.156515 8 C py
159 -3.281878 6 C s 306 -2.998860 11 C py
275 2.976490 10 C s 131 2.885467 5 C px
160 -2.828226 6 C px 343 -2.818121 14 H s
133 -2.512334 5 C pz 75 -2.271551 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054625D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.138803 2 C s 75 -9.510320 3 C pz
159 -9.178394 6 C s 133 -7.449015 5 C pz
275 -7.440636 10 C s 393 -6.521175 19 H s
130 -6.191178 5 C s 73 5.738828 3 C px
162 5.175908 6 C pz 101 5.099057 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122918D-01
MO Center= 5.8D-01, 1.1D+00, -7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.958004 2 C s 72 -13.675120 3 C s
159 -12.564559 6 C s 132 -6.245090 5 C py
343 5.804088 14 H s 101 5.480690 4 C s
46 -4.681244 2 C pz 75 -4.546975 3 C pz
74 -4.301611 3 C py 161 -4.034486 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142583D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.811049 3 C s 275 8.833579 10 C s
307 6.272782 11 C pz 393 -6.236949 19 H s
130 -5.411144 5 C s 306 -4.798170 11 C py
305 -4.405774 11 C px 323 -3.769024 12 H s
75 -3.423326 3 C pz 74 2.985880 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188582D-01
MO Center= 4.0D-01, 5.9D-01, -7.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.251927 3 C s 130 -10.455313 5 C s
159 7.536015 6 C s 275 6.708188 10 C s
43 -6.298864 2 C s 101 -5.799674 4 C s
74 5.618341 3 C py 104 -3.904446 4 C pz
103 3.514862 4 C py 343 -3.366366 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260562D-01
MO Center= 1.4D-02, -1.8D+00, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.966632 3 C s 130 -14.550198 5 C s
43 -14.396633 2 C s 275 -12.378369 10 C s
159 11.914845 6 C s 219 -8.507525 8 C py
101 -7.233823 4 C s 162 5.819104 6 C pz
74 5.587468 3 C py 307 4.957087 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280356D-01
MO Center= -3.0D-01, -8.6D-01, -3.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.037827 2 C s 159 -9.620332 6 C s
72 -6.987533 3 C s 275 -5.370259 10 C s
101 5.281040 4 C s 75 -4.721620 3 C pz
219 4.431565 8 C py 73 4.215618 3 C px
306 -4.189583 11 C py 161 -3.865806 6 C py
Vector 66 Occ=0.000000D+00 E= 1.315086D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.678089 3 C s 130 -6.442665 5 C s
43 4.694312 2 C s 323 -3.967563 12 H s
104 -3.789056 4 C pz 363 3.418665 16 H s
219 3.319411 8 C py 74 3.237181 3 C py
277 2.851150 10 C py 131 2.686149 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395892D-01
MO Center= -5.7D-02, -8.8D-01, 5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.272363 16 H s 277 3.974543 10 C py
373 -3.452717 17 H s 275 2.924892 10 C s
305 -2.448938 11 C px 43 -2.373519 2 C s
306 2.334544 11 C py 162 2.106882 6 C pz
72 2.013239 3 C s 74 -2.015163 3 C py
Vector 68 Occ=0.000000D+00 E= 1.405784D-01
MO Center= -5.4D-01, -4.9D-01, 5.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.672688 3 C s 43 -13.184858 2 C s
159 11.763201 6 C s 101 -7.367656 4 C s
74 6.681304 3 C py 130 -6.348408 5 C s
75 5.557601 3 C pz 46 5.279275 2 C pz
161 4.295899 6 C py 220 4.257047 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.454909D-01
MO Center= -5.1D-01, 3.2D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.082640 2 C s 159 -10.477390 6 C s
132 -8.338641 5 C py 73 7.820900 3 C px
104 -7.586562 4 C pz 75 -7.299786 3 C pz
130 -7.207409 5 C s 46 -6.834657 2 C pz
323 6.135122 12 H s 393 -6.099236 19 H s
Vector 70 Occ=0.000000D+00 E= 1.492156D-01
MO Center= -2.9D-01, 2.2D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.792264 3 C s 130 -6.748340 5 C s
104 -5.572326 4 C pz 275 -5.004367 10 C s
323 4.942367 12 H s 103 -4.687049 4 C py
101 -4.576625 4 C s 159 4.440040 6 C s
102 4.220018 4 C px 393 -3.846519 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504710D-01
MO Center= 4.9D-01, 1.3D+00, -5.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.379506 2 C s 159 -9.570728 6 C s
103 8.926734 4 C py 333 -8.680542 13 H s
132 -8.616282 5 C py 75 -7.903389 3 C pz
101 7.585917 4 C s 130 -6.624357 5 C s
102 5.878214 4 C px 343 5.695257 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601390D-01
MO Center= 4.1D-02, 5.3D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.363510 14 H s 132 -7.197235 5 C py
72 -6.154092 3 C s 162 -5.790232 6 C pz
133 5.637369 5 C pz 220 4.495413 8 C pz
103 4.427586 4 C py 333 -3.772467 13 H s
43 3.558923 2 C s 353 -3.025078 15 H s
Vector 73 Occ=0.000000D+00 E= 1.639362D-01
MO Center= 5.0D-01, -6.8D-02, 6.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -18.196282 3 C s 43 17.218615 2 C s
159 -14.432973 6 C s 101 10.927257 4 C s
75 -10.318371 3 C pz 130 8.785237 5 C s
74 -5.736771 3 C py 133 -4.766955 5 C pz
219 -4.295617 8 C py 44 3.916703 2 C px
Vector 74 Occ=0.000000D+00 E= 1.642146D-01
MO Center= -4.8D-01, -1.2D+00, 5.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.119294 3 C s 130 -23.742793 5 C s
104 -10.941699 4 C pz 101 -9.564743 4 C s
393 -9.474972 19 H s 74 9.011058 3 C py
43 -7.319263 2 C s 102 7.249537 4 C px
159 7.155081 6 C s 323 5.910818 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708491D-01
MO Center= 3.5D-01, -5.7D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.757273 3 C s 103 5.198287 4 C py
130 -4.840179 5 C s 43 -4.529339 2 C s
333 -4.376898 13 H s 306 3.870732 11 C py
343 3.522296 14 H s 307 3.355839 11 C pz
132 -3.145244 5 C py 45 2.933948 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809479D-01
MO Center= -4.4D-01, 5.5D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.144492 2 C s 130 -9.702867 5 C s
72 7.020131 3 C s 75 -6.751917 3 C pz
133 -6.195916 5 C pz 102 6.056727 4 C px
333 5.726759 13 H s 104 -5.143687 4 C pz
159 -5.149254 6 C s 103 -4.824445 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824343D-01
MO Center= 5.1D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.440754 5 C s 43 -18.237332 2 C s
104 14.809661 4 C pz 72 -13.756452 3 C s
75 11.998605 3 C pz 159 9.802714 6 C s
132 8.413401 5 C py 73 -7.734839 3 C px
102 -7.516318 4 C px 131 -6.436149 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928073D-01
MO Center= 1.7D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.856204 2 C s 72 -17.089453 3 C s
159 -15.151132 6 C s 101 9.045217 4 C s
46 -6.043418 2 C pz 73 5.432059 3 C px
131 5.057934 5 C px 104 -4.606322 4 C pz
74 -4.561974 3 C py 130 4.276556 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977765D-01
MO Center= -8.4D-02, -1.8D-02, 9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.599923 2 C s 75 -10.615759 3 C pz
159 -10.622046 6 C s 73 10.147116 3 C px
130 -10.084228 5 C s 161 -7.993946 6 C py
131 7.453859 5 C px 306 -6.603002 11 C py
133 -6.441168 5 C pz 104 -5.630132 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024422D-01
MO Center= 2.5D-01, 9.4D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.543443 3 C s 130 -37.666197 5 C s
104 -17.029581 4 C pz 101 -13.922952 4 C s
74 11.107837 3 C py 102 9.928613 4 C px
159 9.781385 6 C s 43 -7.856629 2 C s
161 6.678830 6 C py 75 -5.768747 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072674D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.498096 3 C s 130 -31.565376 5 C s
133 -14.386777 5 C pz 219 13.560868 8 C py
75 -12.699282 3 C pz 74 12.628002 3 C py
162 10.511306 6 C pz 104 -10.372108 4 C pz
101 -9.923306 4 C s 275 9.345987 10 C s
Vector 82 Occ=0.000000D+00 E= 2.241192D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.190866 2 C s 159 -16.331502 6 C s
72 -11.722080 3 C s 132 -10.017140 5 C py
219 -8.598377 8 C py 104 -8.430542 4 C pz
46 -7.575940 2 C pz 162 6.177022 6 C pz
101 6.009490 4 C s 102 5.756280 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350006D-01
MO Center= 4.3D-01, -4.3D-01, 3.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.302242 3 C s 219 -12.598493 8 C py
275 -11.543979 10 C s 130 -9.036305 5 C s
73 6.965892 3 C px 220 -5.787149 8 C pz
104 -5.030551 4 C pz 75 -4.826611 3 C pz
213 4.416657 8 C s 217 4.307949 8 C s
Vector 84 Occ=0.000000D+00 E= 2.410724D-01
MO Center= 3.7D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.074033 5 C s 72 47.549625 3 C s
104 -26.253706 4 C pz 75 -24.050800 3 C pz
43 18.834511 2 C s 102 18.419652 4 C px
133 -15.691195 5 C pz 132 -14.065629 5 C py
73 12.683252 3 C px 103 11.442876 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461203D-01
MO Center= 5.9D-02, -8.7D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.264063 3 C s 101 -14.409424 4 C s
130 -14.449858 5 C s 159 13.280904 6 C s
43 -12.290150 2 C s 275 11.171133 10 C s
74 9.834708 3 C py 219 8.496260 8 C py
75 7.518077 3 C pz 104 -7.280199 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519530D-01
MO Center= 4.7D-01, -6.6D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.310743 5 C s 72 -22.081448 3 C s
104 12.319293 4 C pz 75 11.755424 3 C pz
132 10.944396 5 C py 73 -10.786383 3 C px
219 10.157131 8 C py 43 -9.894100 2 C s
306 -6.901994 11 C py 133 6.852616 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.576966D-01
MO Center= 2.3D-01, 2.6D-01, 6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.039708 3 C s 130 -18.844516 5 C s
104 -11.831115 4 C pz 219 10.668872 8 C py
306 -8.488982 11 C py 101 -7.664050 4 C s
74 7.496979 3 C py 393 -5.884445 19 H s
102 4.852417 4 C px 73 4.709815 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617137D-01
MO Center= 1.6D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.171158 2 C s 72 -44.257329 3 C s
159 -41.037847 6 C s 101 25.809700 4 C s
75 -20.625671 3 C pz 74 -16.237024 3 C py
161 -15.016396 6 C py 73 12.650563 3 C px
130 10.635915 5 C s 162 -10.677524 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670929D-01
MO Center= -3.5D-01, 1.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.308931 2 C s 159 -38.458657 6 C s
72 -25.283268 3 C s 75 -24.958876 3 C pz
101 22.055808 4 C s 132 -18.220834 5 C py
73 14.658446 3 C px 275 10.742687 10 C s
104 -9.694214 4 C pz 74 -9.190914 3 C py
Vector 90 Occ=0.000000D+00 E= 2.723435D-01
MO Center= -2.9D-01, 5.6D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.319112 3 C s 130 -15.169548 5 C s
43 -10.742877 2 C s 101 -7.710092 4 C s
159 7.628086 6 C s 275 7.524943 10 C s
133 -7.199778 5 C pz 162 7.092644 6 C pz
307 7.106370 11 C pz 74 5.667374 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771282D-01
MO Center= 7.5D-01, 7.5D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.738532 2 C s 159 -29.714404 6 C s
75 -23.083636 3 C pz 133 -16.377911 5 C pz
73 14.121117 3 C px 101 13.585639 4 C s
130 -13.515360 5 C s 104 -11.751402 4 C pz
131 10.211194 5 C px 161 -8.819531 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872494D-01
MO Center= -2.2D-02, -2.9D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.894920 3 C s 130 -25.099666 5 C s
275 -17.653167 10 C s 104 -14.063833 4 C pz
219 -10.098911 8 C py 102 8.873924 4 C px
132 -8.098834 5 C py 75 -7.236942 3 C pz
133 -6.462043 5 C pz 307 6.265159 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901752D-01
MO Center= -1.7D-01, 3.5D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.997653 2 C s 130 -19.401972 5 C s
75 -15.045236 3 C pz 72 13.645550 3 C s
275 -13.363448 10 C s 132 -12.306510 5 C py
104 -11.904949 4 C pz 159 -10.482855 6 C s
73 9.255213 3 C px 102 7.518823 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935126D-01
MO Center= 5.6D-03, 7.6D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.304834 3 C pz 307 10.292536 11 C pz
219 -10.220037 8 C py 220 -10.212753 8 C pz
72 10.057827 3 C s 130 -8.489149 5 C s
133 -7.517866 5 C pz 73 5.958588 3 C px
162 5.936070 6 C pz 104 -5.582074 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045392D-01
MO Center= -4.2D-02, 6.4D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.315465 5 C s 43 -28.486856 2 C s
72 -26.564233 3 C s 104 25.648832 4 C pz
75 22.778159 3 C pz 132 21.403396 5 C py
159 16.749569 6 C s 102 -16.341996 4 C px
73 -13.631375 3 C px 46 9.605930 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135617D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.273041 3 C s 130 -12.173096 5 C s
43 -11.783383 2 C s 159 9.951171 6 C s
101 -8.399745 4 C s 74 7.246622 3 C py
275 5.613516 10 C s 161 4.935783 6 C py
160 -3.765828 6 C px 213 -3.693901 8 C s
Vector 97 Occ=0.000000D+00 E= 3.230904D-01
MO Center= -5.1D-02, -4.5D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.890141 3 C s 130 -32.354829 5 C s
43 -21.756821 2 C s 159 20.179966 6 C s
101 -17.484073 4 C s 104 -14.645080 4 C pz
74 13.339810 3 C py 161 9.878808 6 C py
102 9.330133 4 C px 219 -6.568930 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290510D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.672780 3 C s 130 -32.203138 5 C s
43 17.450123 2 C s 104 -15.701257 4 C pz
75 -13.375742 3 C pz 133 -13.418647 5 C pz
74 12.608322 3 C py 102 9.877517 4 C px
73 8.229537 3 C px 131 7.980000 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388801D-01
MO Center= 4.0D-01, -7.9D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.919240 5 C s 72 -7.975646 3 C s
246 -6.009920 9 O s 132 5.770176 5 C py
161 -5.729219 6 C py 104 5.556665 4 C pz
343 -5.372489 14 H s 101 5.239521 4 C s
219 5.142846 8 C py 126 5.091232 5 C s
Vector 100 Occ=0.000000D+00 E= 3.486095D-01
MO Center= 4.4D-01, -3.8D-01, -7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.308666 2 C s 159 -17.018410 6 C s
72 -16.686141 3 C s 74 -13.558358 3 C py
219 -11.676055 8 C py 101 10.507169 4 C s
132 -10.556873 5 C py 306 9.694687 11 C py
75 -6.272471 3 C pz 103 5.708937 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575517D-01
MO Center= 6.0D-01, -2.3D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.604122 2 C s 72 -19.853987 3 C s
159 -17.567964 6 C s 103 -11.671378 4 C py
75 -11.458102 3 C pz 101 10.441177 4 C s
161 -10.104222 6 C py 246 -8.374263 9 O s
130 7.538218 5 C s 393 -7.516135 19 H s
Vector 102 Occ=0.000000D+00 E= 3.595923D-01
MO Center= -4.3D-01, 8.6D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.141218 3 C s 130 -23.009216 5 C s
159 21.861265 6 C s 43 -19.202100 2 C s
74 18.298370 3 C py 101 -16.107445 4 C s
306 -10.226596 11 C py 104 -8.282485 4 C pz
275 7.820707 10 C s 393 -6.358293 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634178D-01
MO Center= 1.3D-01, -6.6D-03, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.219761 2 C s 130 -12.122975 5 C s
104 -9.511366 4 C pz 132 -7.979505 5 C py
159 -8.002042 6 C s 75 -7.610318 3 C pz
102 6.214074 4 C px 72 5.409235 3 C s
103 5.273982 4 C py 188 -4.685129 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662741D-01
MO Center= -4.5D-02, 1.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.715870 2 C s 159 -20.348570 6 C s
75 -12.398152 3 C pz 162 -9.843478 6 C pz
104 -9.474423 4 C pz 72 -9.056188 3 C s
101 8.173836 4 C s 130 -8.085979 5 C s
73 7.790276 3 C px 161 -7.820206 6 C py
Vector 105 Occ=0.000000D+00 E= 3.810570D-01
MO Center= 9.5D-02, 1.1D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.939444 5 C s 72 21.662061 3 C s
43 10.517329 2 C s 104 -8.969996 4 C pz
132 -8.217400 5 C py 74 7.840713 3 C py
75 -7.562855 3 C pz 188 7.192246 7 O s
102 5.992439 4 C px 14 -5.955520 1 O s
Vector 106 Occ=0.000000D+00 E= 3.864350D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.074215 3 C s 130 -10.637373 5 C s
104 -5.672028 4 C pz 68 4.884360 3 C s
103 4.132462 4 C py 75 -3.731450 3 C pz
102 3.572207 4 C px 300 -3.404489 11 C s
275 -3.044523 10 C s 97 2.935180 4 C s
Vector 107 Occ=0.000000D+00 E= 3.926457D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.679524 3 C s 159 23.255962 6 C s
43 -22.949078 2 C s 101 -16.145161 4 C s
130 -14.435349 5 C s 74 13.529856 3 C py
219 9.393886 8 C py 275 9.426454 10 C s
75 8.473540 3 C pz 306 -6.972096 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291101D-01
MO Center= -2.3D-01, -5.4D-01, -4.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.925560 5 C s 72 -12.132947 3 C s
75 11.936265 3 C pz 43 -10.710044 2 C s
104 8.212636 4 C pz 159 8.147680 6 C s
73 -7.301868 3 C px 133 6.636315 5 C pz
300 6.270736 11 C s 102 -5.370598 4 C px
Vector 109 Occ=0.000000D+00 E= 4.384125D-01
MO Center= -2.5D-02, -7.9D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.804535 2 C s 159 -7.830912 6 C s
72 -6.594888 3 C s 306 -4.737358 11 C py
75 -4.682911 3 C pz 39 -4.612219 2 C s
300 4.517081 11 C s 219 3.792373 8 C py
188 3.678179 7 O s 101 3.449108 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479701D-01
MO Center= 3.1D-01, -2.1D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.934074 2 C s 159 -28.083233 6 C s
75 -20.844198 3 C pz 101 15.132945 4 C s
72 -13.531152 3 C s 73 12.345311 3 C px
74 -10.218925 3 C py 188 8.824921 7 O s
132 -8.666653 5 C py 133 -8.307151 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606312D-01
MO Center= 4.4D-02, 1.2D+00, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.053060 5 C s 72 -11.862757 3 C s
75 7.606761 3 C pz 104 5.811839 4 C pz
132 4.718817 5 C py 213 4.619849 8 C s
43 -4.569843 2 C s 73 -4.571063 3 C px
14 -4.448179 1 O s 219 -4.253267 8 C py
Vector 112 Occ=0.000000D+00 E= 4.662726D-01
MO Center= 7.8D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.367951 2 C s 300 6.840799 11 C s
159 -6.043666 6 C s 188 5.397427 7 O s
155 -5.345299 6 C s 97 -4.543910 4 C s
162 4.543327 6 C pz 213 -4.076878 8 C s
130 -3.436439 5 C s 75 -3.224512 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802824D-01
MO Center= -5.1D-01, 9.7D-01, 7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.823548 3 C s 43 -15.835385 2 C s
159 13.099361 6 C s 130 -10.531422 5 C s
39 -7.469160 2 C s 101 -7.186118 4 C s
14 5.417743 1 O s 126 5.290915 5 C s
74 5.009852 3 C py 188 -4.987897 7 O s
Vector 114 Occ=0.000000D+00 E= 4.842373D-01
MO Center= 1.3D-01, 6.1D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.449739 2 C s 219 -4.317504 8 C py
300 4.224198 11 C s 126 4.092956 5 C s
97 -3.984948 4 C s 75 -3.937438 3 C pz
159 -3.535354 6 C s 271 -3.325864 10 C s
275 -3.107988 10 C s 101 3.056430 4 C s
Vector 115 Occ=0.000000D+00 E= 5.044649D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.611443 4 C s 75 12.452576 3 C pz
130 12.037318 5 C s 43 -9.762238 2 C s
126 -8.249056 5 C s 159 8.193592 6 C s
73 -7.886414 3 C px 132 7.305856 5 C py
300 6.974770 11 C s 72 -5.996649 3 C s
center of mass
--------------
x = 0.06317925 y = 0.06890384 z = 0.08840571
moments of inertia (a.u.)
------------------
2949.562541471295 383.571468488747 677.423702780738
383.571468488747 1630.477141679244 -892.494745812643
677.423702780738 -892.494745812643 2143.475133899338
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.629433 -2.704522 -2.704522 6.038478
1 0 1 0 -0.866970 -0.667192 -0.667192 0.467413
1 0 0 1 -1.522315 -1.917081 -1.917081 2.311848
2 2 0 0 -47.741505 -136.346604 -136.346604 224.951703
2 1 1 0 5.496712 98.740843 98.740843 -191.984975
2 1 0 1 -1.856786 181.334919 181.334919 -364.526624
2 0 2 0 -51.897138 -500.184533 -500.184533 948.471928
2 0 1 1 -6.292574 -239.197381 -239.197381 472.102188
2 0 0 2 -46.124706 -355.284374 -355.284374 664.444042
Line search:
step= 1.00 grad=-1.8D-06 hess= 1.4D-07 energy= -535.491406 mode=accept
new step= 1.00 predicted energy= -535.491406
--------
Step 44
--------
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 -1.33893194 2.73714182 2.50841541
2 C 6.0000 -1.22384662 1.55682037 2.26013206
3 C 6.0000 -0.52192360 1.00445593 1.08882253
4 C 6.0000 0.08552817 1.84142383 0.14892414
5 C 6.0000 0.74078315 1.28049379 -0.92814232
6 C 6.0000 0.81007931 -0.10593618 -1.09871979
7 O 8.0000 1.50666808 -0.65095579 -2.14194564
8 C 6.0000 0.17943446 -0.95765170 -0.17480764
9 O 8.0000 0.17645110 -2.32066400 -0.20253268
10 C 6.0000 0.25306078 -3.04159430 -1.43766377
11 C 6.0000 -0.46879348 -0.37616161 0.91077012
12 H 1.0000 -1.66273090 0.79648907 2.93633849
13 H 1.0000 0.03876190 2.91221324 0.28207067
14 H 1.0000 1.23057766 1.91440106 -1.65865398
15 H 1.0000 1.87106684 0.05610053 -2.68328933
16 H 1.0000 0.01535205 -4.06937523 -1.17759721
17 H 1.0000 1.24564000 -2.98970198 -1.87502519
18 H 1.0000 -0.48198134 -2.66888632 -2.15218694
19 H 1.0000 -0.94069211 -1.03917289 1.62433195
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3858697553
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0384778121 0.4674131649 2.3118476765
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29483E-07
Largest S eigenvalue : 8.44884E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.29D-07 1.60D-06 3.55D-06 6.04D-06 8.45D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2284.0
Time prior to 1st pass: 2284.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4914060057 -1.12D+03 1.09D-06 6.21D-08 2289.0
d= 0,ls=0.0,diis 2 -535.4914059843 2.14D-08 7.42D-07 2.75D-07 2294.0
Total DFT energy = -535.491405984305
One electron energy = -1881.105789391727
Coulomb energy = 836.466640206845
Exchange-Corr. energy = -72.238126554723
Nuclear repulsion energy = 581.385869755300
Numeric. integr. density = 79.999990811930
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019336D+01
MO Center= -2.9D-01, 1.3D+00, 7.3D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.442436 3 C s 60 0.354310 3 C s
88 -0.349407 4 C s 89 -0.279861 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097682D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467207 7 O s 184 0.320066 7 O s
238 0.182069 9 O s 176 -0.158549 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070941D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469921 9 O s 242 0.325563 9 O s
180 -0.200408 7 O s 184 -0.162937 7 O s
213 0.158544 8 C s 234 -0.158685 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046824D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483220 1 O s 10 0.315300 1 O s
35 0.215134 2 C s 2 -0.164864 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780862D-01
MO Center= 8.5D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221775 3 C s 296 0.216774 11 C s
93 0.209649 4 C s 122 0.198425 5 C s
151 0.173790 6 C s 209 0.172644 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804376D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.259930 8 C s 93 0.236846 4 C s
122 0.203138 5 C s 267 0.192404 10 C s
296 -0.178063 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784072D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270969 3 C s 151 -0.249939 6 C s
122 -0.209873 5 C s 296 0.175342 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111332D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332617 10 C s 93 -0.170153 4 C s
151 0.156738 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672338D-01
MO Center= 7.0D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218263 11 C s 35 0.201474 2 C s
151 0.174392 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445868D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229578 4 C s 35 -0.188964 2 C s
122 -0.188131 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805155D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223987 2 C s 209 0.171835 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745970D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194231 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343055D-01
MO Center= -9.2D-02, 8.6D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121590 9 O py 38 0.120303 2 C pz
321 0.111016 12 H s 96 -0.109503 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088015D-01
MO Center= -1.4D-02, -5.1D-01, 6.4D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163264 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911693D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192312 3 C s 130 -0.154799 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815182D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181222 9 O px 268 0.180228 10 C px
243 0.156689 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594834D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139223 6 C s 299 0.137943 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.502062D-01
MO Center= -1.2D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127234 7 O py 298 0.119664 11 C py
8 0.119035 1 O py 10 0.115399 1 O s
391 -0.115542 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449610D-01
MO Center= 4.7D-02, -7.3D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140146 10 C py 268 0.127442 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342872D-01
MO Center= 4.7D-01, -3.6D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192547 7 O px 185 0.168351 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216422D-01
MO Center= -7.9D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190980 1 O py 72 -0.178787 3 C s
182 -0.164045 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065994D-01
MO Center= -7.1D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219194 1 O px 36 0.188370 2 C px
11 0.182040 1 O px
Vector 33 Occ=2.000000D+00 E=-3.958086D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194280 7 O py 186 0.160052 7 O py
96 -0.150944 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857675D-01
MO Center= 7.0D-03, 2.2D-01, 1.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183278 4 C py 66 -0.154229 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702849D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146361 7 O px 185 0.135979 7 O px
239 -0.131968 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437704D-01
MO Center= 1.2D-01, -6.1D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188236 9 O pz 245 0.174523 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.264172D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252884 9 O px 243 0.239026 9 O px
235 0.174175 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661403D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188933 5 C px 297 -0.178713 11 C px
127 0.167380 5 C px 301 -0.156347 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620270D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325208 1 O pz 13 0.302920 1 O pz
5 0.225175 1 O pz 43 0.204836 2 C s
7 -0.179736 1 O px 11 -0.167544 1 O px
322 -0.164595 12 H s
Vector 40 Occ=2.000000D+00 E=-2.359416D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207374 9 O px 243 0.203626 9 O px
210 -0.162165 8 C px 214 -0.157501 8 C px
Vector 41 Occ=0.000000D+00 E=-6.741250D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274283 2 C px 156 0.208459 6 C px
11 -0.201583 1 O px 36 0.202358 2 C px
102 -0.188302 4 C px 7 -0.186184 1 O px
73 0.184801 3 C px 42 0.167074 2 C pz
152 0.156428 6 C px 158 0.153591 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.008857D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.531675 8 C py 305 -0.477115 11 C px
275 0.469663 10 C s 131 -0.428997 5 C px
220 0.427903 8 C pz 102 0.339995 4 C px
218 0.341637 8 C px 307 -0.315534 11 C pz
133 -0.302200 5 C pz 127 -0.280365 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472307D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718298 14 H s 275 -1.550130 10 C s
43 -1.091771 2 C s 353 1.088866 15 H s
133 1.072845 5 C pz 75 0.908325 3 C pz
131 -0.779475 5 C px 219 -0.694666 8 C py
383 0.573327 18 H s 132 -0.567815 5 C py
Vector 44 Occ=0.000000D+00 E=-3.146381D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.216881 10 C s 43 1.840998 2 C s
393 -1.613908 19 H s 383 -1.488032 18 H s
130 -1.380359 5 C s 363 -1.386883 16 H s
343 1.124390 14 H s 75 -1.074922 3 C pz
306 -1.052029 11 C py 307 1.047709 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.503098D-03
MO Center= -3.4D-01, 5.7D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.510465 3 C s 343 -2.392662 14 H s
43 2.347473 2 C s 133 -2.061079 5 C pz
393 -1.997324 19 H s 323 -1.956190 12 H s
75 -1.691784 3 C pz 130 -1.417669 5 C s
306 -1.377147 11 C py 131 1.354400 5 C px
Vector 46 Occ=0.000000D+00 E= 1.491705D-02
MO Center= -6.0D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.256146 5 C s 275 2.229190 10 C s
333 -2.209470 13 H s 393 2.089408 19 H s
43 -1.897365 2 C s 343 -1.675758 14 H s
72 -1.627660 3 C s 306 1.562450 11 C py
103 1.475941 4 C py 383 -1.242947 18 H s
Vector 47 Occ=0.000000D+00 E= 2.314678D-02
MO Center= -1.4D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.494561 3 C s 130 -2.404237 5 C s
383 -2.382846 18 H s 363 2.174048 16 H s
275 -1.726762 10 C s 373 1.542725 17 H s
219 -1.222294 8 C py 75 -1.152866 3 C pz
102 0.953530 4 C px 104 -0.897276 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.731264D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.534930 3 C s 130 -5.317924 5 C s
323 2.873478 12 H s 104 -2.464491 4 C pz
43 -2.443812 2 C s 101 -2.187610 4 C s
162 1.826833 6 C pz 393 -1.795034 19 H s
74 1.420781 3 C py 159 1.401955 6 C s
Vector 49 Occ=0.000000D+00 E= 2.923589D-02
MO Center= 1.6D-01, -9.0D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.082694 5 C s 43 2.986818 2 C s
363 2.964905 16 H s 333 -2.716772 13 H s
103 2.695029 4 C py 275 2.612781 10 C s
159 -2.329571 6 C s 277 1.918587 10 C py
393 1.831007 19 H s 373 -1.785576 17 H s
Vector 50 Occ=0.000000D+00 E= 3.752879D-02
MO Center= -5.6D-02, -6.6D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.207177 2 C s 159 -2.393955 6 C s
383 2.361739 18 H s 75 -2.032419 3 C pz
373 -1.988812 17 H s 333 -1.762868 13 H s
72 -1.540447 3 C s 101 1.476548 4 C s
132 -1.251614 5 C py 103 1.234139 4 C py
Vector 51 Occ=0.000000D+00 E= 4.842677D-02
MO Center= -8.3D-02, -2.2D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.098334 3 C s 343 -3.594478 14 H s
393 -3.441925 19 H s 130 -3.271665 5 C s
363 3.185610 16 H s 373 -2.770099 17 H s
333 2.717754 13 H s 133 -2.452640 5 C pz
307 2.104680 11 C pz 103 -2.025565 4 C py
Vector 52 Occ=0.000000D+00 E= 5.665899D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.089423 14 H s 333 -4.235510 13 H s
132 -3.707151 5 C py 219 -3.013748 8 C py
101 2.731648 4 C s 103 2.720431 4 C py
393 -2.712126 19 H s 323 2.655485 12 H s
74 -2.213704 3 C py 353 -2.165509 15 H s
Vector 53 Occ=0.000000D+00 E= 6.016643D-02
MO Center= -6.4D-03, 3.6D-01, 9.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.876088 3 C s 130 -4.558979 5 C s
343 3.201257 14 H s 393 -2.972792 19 H s
333 -2.400772 13 H s 104 -2.376507 4 C pz
323 2.232811 12 H s 73 2.158264 3 C px
103 2.018188 4 C py 373 2.023770 17 H s
Vector 54 Occ=0.000000D+00 E= 6.680145D-02
MO Center= 5.3D-01, -6.6D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.249696 3 C s 43 -8.113390 2 C s
130 -6.160659 5 C s 101 -5.791023 4 C s
159 5.719907 6 C s 74 3.610099 3 C py
161 2.414515 6 C py 275 2.234172 10 C s
73 -1.974014 3 C px 46 1.839056 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.115314D-02
MO Center= -8.2D-01, 4.8D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.624461 3 C s 130 -8.509216 5 C s
101 -3.539699 4 C s 43 -3.270926 2 C s
104 -2.858239 4 C pz 75 -2.747452 3 C pz
159 2.434906 6 C s 307 2.378460 11 C pz
393 -2.332835 19 H s 102 2.238062 4 C px
Vector 56 Occ=0.000000D+00 E= 8.435041D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.003690 2 C s 75 -10.913612 3 C pz
159 -9.394222 6 C s 133 -8.505022 5 C pz
73 6.916934 3 C px 101 6.093567 4 C s
343 -5.639946 14 H s 131 5.505242 5 C px
130 -4.969987 5 C s 161 -4.395159 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663660D-02
MO Center= -5.6D-02, 9.9D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.971181 2 C s 159 -8.998819 6 C s
101 6.551604 4 C s 75 -5.631325 3 C pz
72 -4.741970 3 C s 74 -3.992620 3 C py
333 -3.932739 13 H s 132 -3.907767 5 C py
133 -3.538301 5 C pz 73 3.024186 3 C px
Vector 58 Occ=0.000000D+00 E= 9.589293D-02
MO Center= -2.6D-01, -8.8D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.885371 2 C s 219 6.646813 8 C py
306 -4.303716 11 C py 275 4.001575 10 C s
75 -3.756926 3 C pz 373 3.568764 17 H s
133 -3.454979 5 C pz 383 -3.228619 18 H s
393 -3.220480 19 H s 130 -2.968600 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010551D-01
MO Center= 3.7D-01, -4.0D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.503930 2 C s 219 5.156918 8 C py
159 -3.280041 6 C s 306 -2.998630 11 C py
275 2.977038 10 C s 131 2.885200 5 C px
160 -2.828236 6 C px 343 -2.818186 14 H s
133 -2.511657 5 C pz 75 -2.270337 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054618D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.136264 2 C s 75 -9.509414 3 C pz
159 -9.176484 6 C s 133 -7.448981 5 C pz
275 -7.440458 10 C s 393 -6.520934 19 H s
130 -6.191053 5 C s 73 5.738201 3 C px
162 5.175986 6 C pz 101 5.097949 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122902D-01
MO Center= 5.8D-01, 1.1D+00, -7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.959553 2 C s 72 -13.673616 3 C s
159 -12.565316 6 C s 132 -6.245577 5 C py
343 5.803627 14 H s 101 5.481052 4 C s
46 -4.681371 2 C pz 75 -4.548321 3 C pz
74 -4.301200 3 C py 161 -4.034643 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142590D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.810080 3 C s 275 8.833882 10 C s
307 6.272881 11 C pz 393 -6.236990 19 H s
130 -5.411210 5 C s 306 -4.798201 11 C py
305 -4.405805 11 C px 323 -3.768848 12 H s
75 -3.424193 3 C pz 74 2.985452 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188577D-01
MO Center= 4.0D-01, 5.9D-01, -7.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.250097 3 C s 130 -10.454551 5 C s
159 7.534996 6 C s 275 6.708258 10 C s
43 -6.297783 2 C s 101 -5.799053 4 C s
74 5.617692 3 C py 104 -3.904357 4 C pz
103 3.514813 4 C py 343 -3.366053 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260565D-01
MO Center= 1.4D-02, -1.8D+00, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.968766 3 C s 130 -14.550748 5 C s
43 -14.398868 2 C s 275 -12.377882 10 C s
159 11.916512 6 C s 219 -8.507780 8 C py
101 -7.234755 4 C s 162 5.819570 6 C pz
74 5.588038 3 C py 307 4.957140 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280355D-01
MO Center= -3.0D-01, -8.6D-01, -3.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.035541 2 C s 159 -9.618694 6 C s
72 -6.984815 3 C s 275 -5.370762 10 C s
101 5.280065 4 C s 75 -4.721337 3 C pz
219 4.430938 8 C py 73 4.215613 3 C px
306 -4.189567 11 C py 161 -3.865258 6 C py
Vector 66 Occ=0.000000D+00 E= 1.315084D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.679561 3 C s 130 -6.443635 5 C s
43 4.694461 2 C s 323 -3.967901 12 H s
104 -3.789350 4 C pz 363 3.418970 16 H s
219 3.319352 8 C py 74 3.237514 3 C py
277 2.851179 10 C py 131 2.686277 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395890D-01
MO Center= -5.7D-02, -8.8D-01, 5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.272029 16 H s 277 3.974129 10 C py
373 -3.452682 17 H s 275 2.924524 10 C s
305 -2.449513 11 C px 43 -2.372627 2 C s
306 2.334014 11 C py 162 2.107054 6 C pz
72 2.013908 3 C s 74 -2.015092 3 C py
Vector 68 Occ=0.000000D+00 E= 1.405779D-01
MO Center= -5.4D-01, -4.9D-01, 5.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.672833 3 C s 43 -13.183057 2 C s
159 11.762049 6 C s 101 -7.366839 4 C s
74 6.681107 3 C py 130 -6.349647 5 C s
75 5.556554 3 C pz 46 5.278250 2 C pz
161 4.296045 6 C py 220 4.256769 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.454909D-01
MO Center= -5.1D-01, 3.2D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.086589 2 C s 159 -10.480736 6 C s
132 -8.339428 5 C py 73 7.821428 3 C px
104 -7.585672 4 C pz 75 -7.301369 3 C pz
130 -7.205156 5 C s 46 -6.835434 2 C pz
323 6.134894 12 H s 393 -6.099005 19 H s
Vector 70 Occ=0.000000D+00 E= 1.492157D-01
MO Center= -2.9D-01, 2.2D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.790350 3 C s 130 -6.750888 5 C s
104 -5.574450 4 C pz 275 -5.006851 10 C s
323 4.942082 12 H s 103 -4.682955 4 C py
101 -4.572353 4 C s 159 4.434748 6 C s
102 4.222447 4 C px 393 -3.845847 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504696D-01
MO Center= 4.9D-01, 1.3D+00, -5.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.381432 2 C s 159 -9.572954 6 C s
103 8.928892 4 C py 333 -8.682228 13 H s
132 -8.617236 5 C py 75 -7.903774 3 C pz
101 7.588014 4 C s 130 -6.621903 5 C s
102 5.876619 4 C px 343 5.695296 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601383D-01
MO Center= 4.1D-02, 5.3D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.363973 14 H s 132 -7.196410 5 C py
72 -6.154036 3 C s 162 -5.791289 6 C pz
133 5.638797 5 C pz 220 4.496004 8 C pz
103 4.427641 4 C py 333 -3.772461 13 H s
43 3.556311 2 C s 353 -3.025345 15 H s
Vector 73 Occ=0.000000D+00 E= 1.639359D-01
MO Center= 5.0D-01, -6.7D-02, 6.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -18.213130 3 C s 43 17.224068 2 C s
159 -14.438006 6 C s 101 10.933097 4 C s
75 -10.316966 3 C pz 130 8.797464 5 C s
74 -5.741946 3 C py 133 -4.765142 5 C pz
219 -4.296335 8 C py 44 3.916801 2 C px
Vector 74 Occ=0.000000D+00 E= 1.642148D-01
MO Center= -4.8D-01, -1.2D+00, 5.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.109442 3 C s 130 -23.737715 5 C s
104 -10.939970 4 C pz 101 -9.559438 4 C s
393 -9.476864 19 H s 74 9.007795 3 C py
43 -7.311932 2 C s 102 7.249959 4 C px
159 7.148420 6 C s 323 5.912413 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708488D-01
MO Center= 3.5D-01, -5.7D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.757278 3 C s 103 5.198181 4 C py
130 -4.840263 5 C s 43 -4.529530 2 C s
333 -4.376752 13 H s 306 3.870775 11 C py
343 3.522452 14 H s 307 3.355901 11 C pz
132 -3.145331 5 C py 45 2.934005 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809477D-01
MO Center= -4.4D-01, 5.5D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.136028 2 C s 130 -9.698223 5 C s
72 7.019377 3 C s 75 -6.747610 3 C pz
133 -6.193941 5 C pz 102 6.054906 4 C px
333 5.727158 13 H s 104 -5.139426 4 C pz
159 -5.144027 6 C s 103 -4.825246 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824337D-01
MO Center= 5.1D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.443185 5 C s 43 -18.242672 2 C s
104 14.811222 4 C pz 72 -13.757081 3 C s
75 12.000972 3 C pz 159 9.805369 6 C s
132 8.413904 5 C py 73 -7.735652 3 C px
102 -7.518004 4 C px 131 -6.436719 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928060D-01
MO Center= 1.7D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.853291 2 C s 72 -17.085729 3 C s
159 -15.148973 6 C s 101 9.043466 4 C s
46 -6.042663 2 C pz 73 5.431343 3 C px
131 5.057642 5 C px 104 -4.606207 4 C pz
74 -4.560773 3 C py 130 4.274742 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977763D-01
MO Center= -8.4D-02, -1.8D-02, 9.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.601388 2 C s 75 -10.615651 3 C pz
159 -10.622912 6 C s 73 10.147312 3 C px
130 -10.083098 5 C s 161 -7.994269 6 C py
131 7.453812 5 C px 306 -6.603284 11 C py
133 -6.441040 5 C pz 104 -5.629941 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024420D-01
MO Center= 2.5D-01, 9.4D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.543855 3 C s 130 -37.667132 5 C s
104 -17.030403 4 C pz 101 -13.922745 4 C s
74 11.107929 3 C py 102 9.929124 4 C px
159 9.780683 6 C s 43 -7.855276 2 C s
161 6.678432 6 C py 75 -5.769363 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072654D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.499220 3 C s 130 -31.564929 5 C s
133 -14.385902 5 C pz 219 13.560381 8 C py
75 -12.698072 3 C pz 74 12.628407 3 C py
162 10.511228 6 C pz 104 -10.371078 4 C pz
101 -9.924433 4 C s 275 9.346019 10 C s
Vector 82 Occ=0.000000D+00 E= 2.241191D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.191490 2 C s 159 -16.332060 6 C s
72 -11.725476 3 C s 132 -10.016613 5 C py
219 -8.597371 8 C py 104 -8.429457 4 C pz
46 -7.576099 2 C pz 162 6.176707 6 C pz
101 6.010060 4 C s 102 5.755620 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350004D-01
MO Center= 4.3D-01, -4.3D-01, 3.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.297947 3 C s 219 -12.599109 8 C py
275 -11.544339 10 C s 130 -9.032676 5 C s
73 6.965740 3 C px 220 -5.787006 8 C pz
104 -5.028905 4 C pz 75 -4.825806 3 C pz
213 4.416464 8 C s 217 4.308141 8 C s
Vector 84 Occ=0.000000D+00 E= 2.410707D-01
MO Center= 3.7D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.070834 5 C s 72 47.545348 3 C s
104 -26.252153 4 C pz 75 -24.052232 3 C pz
43 18.837110 2 C s 102 18.418375 4 C px
133 -15.692160 5 C pz 132 -14.065606 5 C py
73 12.684572 3 C px 103 11.443147 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461201D-01
MO Center= 5.9D-02, -8.7D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.271910 3 C s 101 -14.410287 4 C s
130 -14.457455 5 C s 159 13.280643 6 C s
43 -12.288170 2 C s 275 11.171125 10 C s
74 9.836145 3 C py 219 8.496510 8 C py
75 7.514673 3 C pz 104 -7.284191 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519509D-01
MO Center= 4.7D-01, -6.6D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.308060 5 C s 72 -22.082148 3 C s
104 12.316739 4 C pz 75 11.751542 3 C pz
132 10.944029 5 C py 73 -10.782899 3 C px
219 10.159777 8 C py 43 -9.886492 2 C s
306 -6.904063 11 C py 133 6.850070 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.576946D-01
MO Center= 2.3D-01, 2.6D-01, 6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.037478 3 C s 130 -18.850110 5 C s
104 -11.835219 4 C pz 219 10.666852 8 C py
306 -8.487555 11 C py 101 -7.658599 4 C s
74 7.493862 3 C py 393 -5.883967 19 H s
102 4.854424 4 C px 73 4.716166 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617133D-01
MO Center= 1.6D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.173127 2 C s 72 -44.260865 3 C s
159 -41.040037 6 C s 101 25.811433 4 C s
75 -20.626503 3 C pz 74 -16.238595 3 C py
161 -15.016619 6 C py 73 12.650656 3 C px
130 10.638007 5 C s 162 -10.677430 6 C pz
Vector 89 Occ=0.000000D+00 E= 2.670934D-01
MO Center= -3.5D-01, 1.2D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.307910 2 C s 159 -38.458037 6 C s
72 -25.280294 3 C s 75 -24.959873 3 C pz
101 22.055538 4 C s 132 -18.220876 5 C py
73 14.658847 3 C px 275 10.742900 10 C s
104 -9.694373 4 C pz 74 -9.190536 3 C py
Vector 90 Occ=0.000000D+00 E= 2.723444D-01
MO Center= -2.9D-01, 5.6D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.319697 3 C s 130 -15.168577 5 C s
43 -10.744364 2 C s 101 -7.710259 4 C s
159 7.628388 6 C s 275 7.522480 10 C s
133 -7.201487 5 C pz 162 7.092808 6 C pz
307 7.105297 11 C pz 74 5.666716 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771258D-01
MO Center= 7.5D-01, 7.5D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.738528 2 C s 159 -29.713734 6 C s
75 -23.084034 3 C pz 133 -16.378387 5 C pz
73 14.121386 3 C px 101 13.585138 4 C s
130 -13.518077 5 C s 104 -11.752683 4 C pz
131 10.211393 5 C px 161 -8.819023 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872490D-01
MO Center= -2.2D-02, -2.9D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.900170 3 C s 130 -25.106980 5 C s
275 -17.657458 10 C s 104 -14.068528 4 C pz
219 -10.102136 8 C py 102 8.876927 4 C px
132 -8.103273 5 C py 75 -7.242937 3 C pz
133 -6.464552 5 C pz 307 6.267927 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901760D-01
MO Center= -1.7D-01, 3.5D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.994803 2 C s 130 -19.395741 5 C s
75 -15.042992 3 C pz 72 13.639419 3 C s
275 -13.358868 10 C s 132 -12.303480 5 C py
104 -11.901320 4 C pz 159 -10.482260 6 C s
73 9.253993 3 C px 102 7.516435 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935119D-01
MO Center= 5.4D-03, 7.6D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.299890 3 C pz 307 10.290291 11 C pz
219 -10.217866 8 C py 220 -10.210756 8 C pz
72 10.052175 3 C s 130 -8.482287 5 C s
133 -7.515129 5 C pz 73 5.955861 3 C px
162 5.934954 6 C pz 104 -5.577890 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045388D-01
MO Center= -4.2D-02, 6.4D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.318351 5 C s 43 -28.487762 2 C s
72 -26.567254 3 C s 104 25.650506 4 C pz
75 22.779333 3 C pz 132 21.403830 5 C py
159 16.749947 6 C s 102 -16.343099 4 C px
73 -13.632020 3 C px 46 9.606163 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135626D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.272498 3 C s 130 -12.171025 5 C s
43 -11.786265 2 C s 159 9.953202 6 C s
101 -8.400093 4 C s 74 7.246586 3 C py
275 5.613787 10 C s 161 4.935829 6 C py
160 -3.765482 6 C px 213 -3.693725 8 C s
Vector 97 Occ=0.000000D+00 E= 3.230912D-01
MO Center= -5.1D-02, -4.5D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.886087 3 C s 130 -32.350155 5 C s
43 -21.759681 2 C s 159 20.181640 6 C s
101 -17.483838 4 C s 104 -14.642448 4 C pz
74 13.338776 3 C py 161 9.878704 6 C py
102 9.328494 4 C px 219 -6.567872 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290508D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.674166 3 C s 130 -32.203333 5 C s
43 17.448067 2 C s 104 -15.701286 4 C pz
75 -13.375005 3 C pz 133 -13.418409 5 C pz
74 12.608303 3 C py 102 9.877497 4 C px
73 8.229149 3 C px 131 7.979940 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388799D-01
MO Center= 4.0D-01, -7.8D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.922688 5 C s 72 -7.981667 3 C s
246 -6.009654 9 O s 132 5.770418 5 C py
161 -5.730328 6 C py 104 5.558056 4 C pz
343 -5.372431 14 H s 101 5.241444 4 C s
219 5.143332 8 C py 126 5.091795 5 C s
Vector 100 Occ=0.000000D+00 E= 3.486088D-01
MO Center= 4.4D-01, -3.8D-01, -7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.306766 2 C s 159 -17.018007 6 C s
72 -16.690934 3 C s 74 -13.559836 3 C py
219 -11.675975 8 C py 101 10.507919 4 C s
132 -10.555815 5 C py 306 9.695816 11 C py
75 -6.270646 3 C pz 103 5.709520 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575504D-01
MO Center= 6.0D-01, -2.3D-01, -3.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.600442 2 C s 72 -19.846836 3 C s
159 -17.564246 6 C s 103 -11.670464 4 C py
75 -11.457586 3 C pz 101 10.438952 4 C s
161 -10.103093 6 C py 246 -8.373832 9 O s
130 7.534391 5 C s 393 -7.516440 19 H s
Vector 102 Occ=0.000000D+00 E= 3.595922D-01
MO Center= -4.3D-01, 8.6D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.142509 3 C s 130 -23.006608 5 C s
159 21.866081 6 C s 43 -19.209403 2 C s
74 18.299430 3 C py 101 -16.109779 4 C s
306 -10.225736 11 C py 104 -8.279855 4 C pz
275 7.822438 10 C s 393 -6.357465 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634169D-01
MO Center= 1.3D-01, -6.2D-03, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.227185 2 C s 130 -12.130607 5 C s
104 -9.516606 4 C pz 132 -7.980926 5 C py
159 -8.004325 6 C s 75 -7.612764 3 C pz
102 6.217184 4 C px 72 5.414819 3 C s
103 5.270842 4 C py 188 -4.689200 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662721D-01
MO Center= -4.5D-02, 1.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.710503 2 C s 159 -20.346633 6 C s
75 -12.395230 3 C pz 162 -9.841839 6 C pz
104 -9.469806 4 C pz 72 -9.061931 3 C s
101 8.173108 4 C s 130 -8.078502 5 C s
73 7.788656 3 C px 161 -7.820324 6 C py
Vector 105 Occ=0.000000D+00 E= 3.810568D-01
MO Center= 9.5D-02, 1.1D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.942167 5 C s 72 21.663782 3 C s
43 10.520240 2 C s 104 -8.971827 4 C pz
132 -8.218425 5 C py 74 7.841262 3 C py
75 -7.564696 3 C pz 188 7.191570 7 O s
102 5.993544 4 C px 14 -5.955361 1 O s
Vector 106 Occ=0.000000D+00 E= 3.864348D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.075825 3 C s 130 -10.638386 5 C s
104 -5.672991 4 C pz 68 4.884541 3 C s
103 4.131683 4 C py 75 -3.731082 3 C pz
102 3.572738 4 C px 300 -3.404699 11 C s
275 -3.043614 10 C s 97 2.935605 4 C s
Vector 107 Occ=0.000000D+00 E= 3.926450D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.676865 3 C s 159 23.253674 6 C s
43 -22.946295 2 C s 101 -16.143882 4 C s
130 -14.434543 5 C s 74 13.529183 3 C py
219 9.393921 8 C py 275 9.426348 10 C s
75 8.472640 3 C pz 306 -6.972066 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291105D-01
MO Center= -2.3D-01, -5.4D-01, -4.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.925962 5 C s 72 -12.131919 3 C s
75 11.937660 3 C pz 43 -10.712810 2 C s
104 8.213287 4 C pz 159 8.149691 6 C s
73 -7.302725 3 C px 133 6.636845 5 C pz
300 6.270209 11 C s 102 -5.371003 4 C px
Vector 109 Occ=0.000000D+00 E= 4.384131D-01
MO Center= -2.5D-02, -7.9D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.807199 2 C s 159 -7.833170 6 C s
72 -6.598448 3 C s 306 -4.737361 11 C py
75 -4.683686 3 C pz 39 -4.611955 2 C s
300 4.517565 11 C s 219 3.792315 8 C py
188 3.678900 7 O s 101 3.450599 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479680D-01
MO Center= 3.1D-01, -2.1D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.933671 2 C s 159 -28.083154 6 C s
75 -20.843115 3 C pz 101 15.133351 4 C s
72 -13.533533 3 C s 73 12.344620 3 C px
74 -10.219520 3 C py 188 8.824467 7 O s
132 -8.666366 5 C py 133 -8.306593 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606304D-01
MO Center= 4.4D-02, 1.2D+00, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.053465 5 C s 72 -11.861117 3 C s
75 7.608227 3 C pz 104 5.812362 4 C pz
132 4.719357 5 C py 213 4.620658 8 C s
43 -4.573027 2 C s 73 -4.571953 3 C px
14 -4.447993 1 O s 219 -4.253306 8 C py
Vector 112 Occ=0.000000D+00 E= 4.662708D-01
MO Center= 7.8D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.368354 2 C s 300 6.840641 11 C s
159 -6.043881 6 C s 188 5.397047 7 O s
155 -5.345041 6 C s 97 -4.543925 4 C s
162 4.542855 6 C pz 213 -4.075969 8 C s
130 -3.435713 5 C s 75 -3.224431 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802829D-01
MO Center= -5.1D-01, 9.7D-01, 7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.822803 3 C s 43 -15.834229 2 C s
159 13.098409 6 C s 130 -10.532081 5 C s
39 -7.469203 2 C s 101 -7.186090 4 C s
14 5.417929 1 O s 126 5.290729 5 C s
74 5.009483 3 C py 188 -4.987507 7 O s
Vector 114 Occ=0.000000D+00 E= 4.842342D-01
MO Center= 1.3D-01, 6.2D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.449074 2 C s 219 -4.318358 8 C py
300 4.224036 11 C s 126 4.094426 5 C s
97 -3.986581 4 C s 75 -3.938695 3 C pz
159 -3.534586 6 C s 271 -3.325325 10 C s
275 -3.108115 10 C s 101 3.055852 4 C s
Vector 115 Occ=0.000000D+00 E= 5.044633D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.611047 4 C s 75 12.452824 3 C pz
130 12.035575 5 C s 43 -9.764121 2 C s
126 -8.248085 5 C s 159 8.195192 6 C s
73 -7.886514 3 C px 132 7.305890 5 C py
300 6.975683 11 C s 72 -5.993201 3 C s
center of mass
--------------
x = 0.06317925 y = 0.06890384 z = 0.08840571
moments of inertia (a.u.)
------------------
2949.562541471295 383.571468488747 677.423702780738
383.571468488747 1630.477141679244 -892.494745812643
677.423702780738 -892.494745812643 2143.475133899338
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.629208 -2.704635 -2.704635 6.038478
1 0 1 0 -0.866914 -0.667164 -0.667164 0.467413
1 0 0 1 -1.521997 -1.916922 -1.916922 2.311848
2 2 0 0 -47.741513 -136.346608 -136.346608 224.951703
2 1 1 0 5.496198 98.740586 98.740586 -191.984975
2 1 0 1 -1.856982 181.334821 181.334821 -364.526624
2 0 2 0 -51.895737 -500.183832 -500.183832 948.471928
2 0 1 1 -6.291819 -239.197004 -239.197004 472.102188
2 0 0 2 -46.124380 -355.284211 -355.284211 664.444042
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.530214 5.172448 4.740218 0.000011 0.000005 0.000006
2 C -2.312735 2.941964 4.271030 0.000017 -0.000018 0.000008
3 C -0.986293 1.898146 2.057576 -0.000148 0.000008 -0.000098
4 C 0.161625 3.479786 0.281426 -0.000023 0.000022 -0.000033
5 C 1.399877 2.419782 -1.753935 0.000093 -0.000009 0.000076
6 C 1.530828 -0.200190 -2.076279 -0.000625 0.000016 -0.000378
7 O 2.847190 -1.230128 -4.047690 0.000027 0.000015 -0.000011
8 C 0.339082 -1.809699 -0.330339 0.001810 -0.000025 0.000397
9 O 0.333444 -4.385419 -0.382731 -0.003152 0.000044 -0.000385
10 C 0.478216 -5.747780 -2.716791 0.001513 -0.000031 0.000114
11 C -0.885891 -0.710842 1.721106 0.000453 -0.000023 0.000286
12 H -3.142106 1.505146 5.548875 -0.000016 0.000007 -0.000003
13 H 0.073249 5.503285 0.533036 -0.000015 -0.000001 -0.000001
14 H 2.325455 3.617693 -3.134402 0.000027 -0.000010 0.000010
15 H 3.535804 0.106015 -5.070682 -0.000079 0.000005 -0.000042
16 H 0.029011 -7.690004 -2.225336 0.000221 -0.000038 0.000055
17 H 2.353918 -5.649718 -3.543284 -0.000059 0.000177 -0.000109
18 H -0.910813 -5.043464 -4.067044 -0.000127 -0.000144 0.000060
19 H -1.777650 -1.963752 3.069542 0.000072 -0.000001 0.000048
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.30 |
----------------------------------------
| WALL | 0.01 | 15.40 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 44 -535.49140598 -1.6D-06 0.00081 0.00013 0.00286 0.01076 2629.7
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 1.21163 0.00000
2 Stretch 2 3 1.47301 0.00000
3 Stretch 2 12 1.10814 0.00000
4 Stretch 3 4 1.39747 0.00000
5 Stretch 3 11 1.39307 -0.00000
6 Stretch 4 5 1.37988 -0.00000
7 Stretch 4 13 1.08005 -0.00000
8 Stretch 5 6 1.39860 0.00000
9 Stretch 5 14 1.08415 -0.00000
10 Stretch 6 7 1.36770 0.00001
11 Stretch 6 8 1.40597 0.00000
12 Stretch 7 15 0.96217 -0.00000
13 Stretch 8 9 1.36330 -0.00000
14 Stretch 8 11 1.39169 0.00001
15 Stretch 9 10 1.43219 -0.00000
16 Stretch 10 16 1.08650 0.00000
17 Stretch 10 17 1.08591 -0.00000
18 Stretch 10 18 1.09075 -0.00000
19 Stretch 11 19 1.08233 0.00000
20 Bend 1 2 3 124.99514 -0.00000
21 Bend 1 2 12 120.38046 -0.00000
22 Bend 2 3 4 121.15545 0.00000
23 Bend 2 3 11 119.43576 -0.00000
24 Bend 3 2 12 114.62439 0.00001
25 Bend 3 4 5 119.20434 -0.00001
26 Bend 3 4 13 119.47521 -0.00000
27 Bend 3 11 8 122.11093 0.00001
28 Bend 3 11 19 120.41166 -0.00000
29 Bend 4 3 11 119.40785 0.00000
30 Bend 4 5 6 121.44596 0.00001
31 Bend 4 5 14 120.18467 0.00000
32 Bend 5 4 13 121.31933 0.00001
33 Bend 5 6 7 120.88314 -0.00002
34 Bend 5 6 8 119.87725 -0.00000
35 Bend 6 5 14 118.36269 -0.00001
36 Bend 6 7 15 109.22055 -0.00001
37 Bend 6 8 9 126.38988 0.00006
38 Bend 6 8 11 117.93079 -0.00001
39 Bend 7 6 8 119.22805 0.00002
40 Bend 8 9 10 121.37879 0.00007
41 Bend 8 11 19 117.47729 -0.00000
42 Bend 9 8 11 115.63179 -0.00005
43 Bend 9 10 16 104.95396 -0.00002
44 Bend 9 10 17 111.85042 -0.00000
45 Bend 9 10 18 110.90941 0.00002
46 Bend 16 10 17 109.97392 -0.00000
47 Bend 16 10 18 109.42646 0.00001
48 Bend 17 10 18 109.62130 -0.00001
49 Torsion 1 2 3 4 0.14797 0.00000
50 Torsion 1 2 3 11 -179.49838 -0.00001
51 Torsion 2 3 4 5 179.52872 -0.00001
52 Torsion 2 3 4 13 -0.09245 -0.00001
53 Torsion 2 3 11 8 -179.97710 -0.00000
54 Torsion 2 3 11 19 0.15614 -0.00000
55 Torsion 3 4 5 6 -0.01597 0.00002
56 Torsion 3 4 5 14 -179.05994 -0.00001
57 Torsion 3 11 8 6 0.91012 0.00000
58 Torsion 3 11 8 9 178.56394 0.00007
59 Torsion 4 3 2 12 -179.82539 0.00000
60 Torsion 4 3 11 8 0.37031 -0.00002
61 Torsion 4 3 11 19 -179.49646 -0.00002
62 Torsion 4 5 6 7 -177.43156 -0.00006
63 Torsion 4 5 6 8 1.32256 -0.00004
64 Torsion 5 4 3 11 -0.82484 0.00001
65 Torsion 5 6 7 15 -1.61728 -0.00003
66 Torsion 5 6 8 9 -179.10504 -0.00005
67 Torsion 5 6 8 11 -1.73293 0.00003
68 Torsion 6 5 4 13 179.59797 0.00002
69 Torsion 6 8 9 10 -30.08268 0.00081
70 Torsion 6 8 11 19 -179.21939 -0.00000
71 Torsion 7 6 5 14 1.62930 -0.00003
72 Torsion 7 6 8 9 -0.33027 -0.00003
73 Torsion 7 6 8 11 177.04184 0.00005
74 Torsion 8 6 5 14 -179.61659 -0.00001
75 Torsion 8 6 7 15 179.62063 -0.00005
76 Torsion 8 9 10 16 -168.06875 -0.00023
77 Torsion 8 9 10 17 72.71983 -0.00022
78 Torsion 8 9 10 18 -49.99774 -0.00022
79 Torsion 9 8 11 19 -1.56557 0.00007
80 Torsion 10 9 8 11 152.49247 0.00074
81 Torsion 11 3 2 12 0.52826 -0.00002
82 Torsion 11 3 4 13 179.55400 0.00001
83 Torsion 13 4 5 14 0.55401 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 3.9D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29591E-07
Largest S eigenvalue : 8.44975E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.30D-07 1.60D-06 3.57D-06 6.03D-06 8.45D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2311.7
Time prior to 1st pass: 2311.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4914000128 -1.12D+03 3.90D-05 4.24D-05 2316.7
d= 0,ls=0.0,diis 2 -535.4914075104 -7.50D-06 2.50D-06 3.14D-07 2321.7
d= 0,ls=0.0,diis 3 -535.4914075843 -7.39D-08 6.53D-07 5.69D-08 2326.7
Total DFT energy = -535.491407584291
One electron energy = -1881.118532453805
Coulomb energy = 836.473113561374
Exchange-Corr. energy = -72.238213704563
Nuclear repulsion energy = 581.392225012703
Numeric. integr. density = 79.999990661068
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019336D+01
MO Center= -2.8D-01, 1.3D+00, 7.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.440330 3 C s 60 0.352624 3 C s
88 -0.352075 4 C s 89 -0.281997 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097680D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467128 7 O s 184 0.320028 7 O s
238 0.182224 9 O s 176 -0.158524 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070948D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469852 9 O s 242 0.325541 9 O s
180 -0.200579 7 O s 184 -0.163053 7 O s
213 0.158610 8 C s 234 -0.158664 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046805D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483209 1 O s 10 0.315296 1 O s
35 0.215142 2 C s 2 -0.164862 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780872D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221774 3 C s 296 0.216773 11 C s
93 0.209641 4 C s 122 0.198423 5 C s
151 0.173789 6 C s 209 0.172651 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804386D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.259791 8 C s 93 0.236799 4 C s
122 0.203408 5 C s 267 0.192403 10 C s
296 -0.178285 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784081D-01
MO Center= 3.8D-02, 5.2D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.271050 3 C s 151 -0.249986 6 C s
122 -0.209613 5 C s 296 0.175130 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111412D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332700 10 C s 93 -0.170153 4 C s
151 0.156708 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672313D-01
MO Center= 7.0D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218269 11 C s 35 0.201464 2 C s
151 0.174378 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445863D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229582 4 C s 35 -0.188960 2 C s
122 -0.188128 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805165D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223960 2 C s 209 0.171785 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745945D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194513 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343023D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121598 9 O py 38 0.120340 2 C pz
321 0.111031 12 H s 96 -0.109516 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.087981D-01
MO Center= -1.4D-02, -5.1D-01, 6.8D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163256 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911679D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192107 3 C s 130 -0.154658 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815401D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181258 9 O px 268 0.180321 10 C px
243 0.156710 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594803D-01
MO Center= -3.6D-02, 6.8D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139241 6 C s 299 0.137986 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501792D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127564 7 O py 8 0.119375 1 O py
298 0.119547 11 C py 10 0.115695 1 O s
391 -0.115373 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449761D-01
MO Center= 4.6D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140273 10 C py 268 0.127426 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342382D-01
MO Center= 4.8D-01, -3.6D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192972 7 O px 185 0.168712 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216446D-01
MO Center= -8.1D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191282 1 O py 72 -0.179327 3 C s
182 -0.164152 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065918D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219224 1 O px 36 0.188497 2 C px
11 0.182070 1 O px
Vector 33 Occ=2.000000D+00 E=-3.958145D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194246 7 O py 186 0.160001 7 O py
96 -0.150979 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857534D-01
MO Center= 7.4D-03, 2.2D-01, 1.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183312 4 C py 66 -0.154239 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703304D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146316 7 O px 185 0.135951 7 O px
239 -0.131944 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437437D-01
MO Center= 1.2D-01, -6.2D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188325 9 O pz 245 0.174644 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.264632D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252877 9 O px 243 0.238999 9 O px
235 0.174167 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661385D-01
MO Center= 7.4D-02, 4.7D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188959 5 C px 297 -0.178764 11 C px
127 0.167383 5 C px 301 -0.156370 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620109D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325280 1 O pz 13 0.302990 1 O pz
5 0.225225 1 O pz 43 0.204960 2 C s
7 -0.179728 1 O px 11 -0.167539 1 O px
322 -0.164625 12 H s
Vector 40 Occ=2.000000D+00 E=-2.359220D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207414 9 O px 243 0.203663 9 O px
210 -0.162148 8 C px 214 -0.157556 8 C px
Vector 41 Occ=0.000000D+00 E=-6.740698D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274312 2 C px 156 0.208377 6 C px
11 -0.201626 1 O px 36 0.202389 2 C px
102 -0.188568 4 C px 7 -0.186224 1 O px
73 0.184108 3 C px 42 0.167005 2 C pz
152 0.156450 6 C px 158 0.153683 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.008346D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.530128 8 C py 305 -0.476812 11 C px
275 0.467740 10 C s 131 -0.432691 5 C px
220 0.429409 8 C pz 218 0.340756 8 C px
102 0.338094 4 C px 307 -0.316179 11 C pz
133 -0.296994 5 C pz 127 -0.280525 5 C px
Vector 43 Occ=0.000000D+00 E=-2.473030D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.717612 14 H s 275 -1.557350 10 C s
43 -1.094114 2 C s 353 1.088851 15 H s
133 1.072970 5 C pz 75 0.908369 3 C pz
131 -0.777747 5 C px 219 -0.698421 8 C py
383 0.575934 18 H s 132 -0.568787 5 C py
Vector 44 Occ=0.000000D+00 E=-3.144117D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.221677 10 C s 43 1.845429 2 C s
393 -1.613436 19 H s 383 -1.487636 18 H s
363 -1.387255 16 H s 130 -1.377043 5 C s
343 1.128244 14 H s 75 -1.074685 3 C pz
306 -1.053159 11 C py 307 1.046878 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.502789D-03
MO Center= -3.4D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.505490 3 C s 343 -2.392271 14 H s
43 2.348088 2 C s 133 -2.058483 5 C pz
393 -1.999087 19 H s 323 -1.957148 12 H s
75 -1.689937 3 C pz 130 -1.413016 5 C s
306 -1.380939 11 C py 131 1.352281 5 C px
Vector 46 Occ=0.000000D+00 E= 1.493038D-02
MO Center= -4.2D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.259292 5 C s 275 2.233073 10 C s
333 -2.211141 13 H s 393 2.088129 19 H s
43 -1.895499 2 C s 343 -1.673828 14 H s
72 -1.632259 3 C s 306 1.561322 11 C py
103 1.475814 4 C py 383 -1.242211 18 H s
Vector 47 Occ=0.000000D+00 E= 2.313829D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.472582 3 C s 130 -2.381183 5 C s
383 -2.384578 18 H s 363 2.162601 16 H s
275 -1.717896 10 C s 373 1.548920 17 H s
219 -1.213374 8 C py 75 -1.139836 3 C pz
102 0.944616 4 C px 104 -0.886791 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.731026D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.546251 3 C s 130 -5.320256 5 C s
323 2.868821 12 H s 104 -2.462261 4 C pz
43 -2.447502 2 C s 101 -2.190177 4 C s
162 1.833519 6 C pz 393 -1.786276 19 H s
74 1.420306 3 C py 159 1.398855 6 C s
Vector 49 Occ=0.000000D+00 E= 2.920189D-02
MO Center= 1.6D-01, -9.2D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.072182 5 C s 43 2.974827 2 C s
363 2.979893 16 H s 333 -2.713060 13 H s
103 2.692551 4 C py 275 2.622549 10 C s
159 -2.318779 6 C s 277 1.928992 10 C py
393 1.835278 19 H s 373 -1.796128 17 H s
Vector 50 Occ=0.000000D+00 E= 3.752776D-02
MO Center= -5.0D-02, -6.6D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.175872 2 C s 159 -2.371330 6 C s
383 2.359006 18 H s 75 -2.027863 3 C pz
373 -2.002873 17 H s 333 -1.744588 13 H s
72 -1.506155 3 C s 101 1.457947 4 C s
132 -1.241092 5 C py 103 1.221844 4 C py
Vector 51 Occ=0.000000D+00 E= 4.838819D-02
MO Center= -8.7D-02, -2.1D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.122465 3 C s 343 -3.614743 14 H s
393 -3.434374 19 H s 130 -3.256200 5 C s
363 3.191637 16 H s 373 -2.760181 17 H s
333 2.741637 13 H s 133 -2.447471 5 C pz
307 2.100570 11 C pz 103 -2.041223 4 C py
Vector 52 Occ=0.000000D+00 E= 5.668011D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.089935 14 H s 333 -4.238668 13 H s
132 -3.720839 5 C py 219 -3.015704 8 C py
101 2.739527 4 C s 103 2.725054 4 C py
393 -2.731493 19 H s 323 2.666016 12 H s
74 -2.215771 3 C py 353 -2.171798 15 H s
Vector 53 Occ=0.000000D+00 E= 6.013779D-02
MO Center= -1.1D-02, 3.6D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.880409 3 C s 130 -4.570574 5 C s
343 3.178523 14 H s 393 -2.974612 19 H s
104 -2.386970 4 C pz 333 -2.389997 13 H s
323 2.230682 12 H s 73 2.177080 3 C px
373 2.022638 17 H s 103 2.010443 4 C py
Vector 54 Occ=0.000000D+00 E= 6.678855D-02
MO Center= 5.3D-01, -7.4D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.332493 3 C s 43 -8.131111 2 C s
130 -6.202516 5 C s 101 -5.801529 4 C s
159 5.730051 6 C s 74 3.616182 3 C py
161 2.404026 6 C py 275 2.222794 10 C s
73 -1.957305 3 C px 46 1.840467 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.119585D-02
MO Center= -8.2D-01, 5.3D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.571890 3 C s 130 -8.470043 5 C s
101 -3.516313 4 C s 43 -3.228155 2 C s
104 -2.850984 4 C pz 75 -2.747460 3 C pz
159 2.399175 6 C s 307 2.361669 11 C pz
393 -2.321518 19 H s 102 2.226642 4 C px
Vector 56 Occ=0.000000D+00 E= 8.433613D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.148865 2 C s 75 -10.973624 3 C pz
159 -9.491491 6 C s 133 -8.528414 5 C pz
73 6.949253 3 C px 101 6.155130 4 C s
343 -5.643049 14 H s 131 5.521340 5 C px
130 -4.977098 5 C s 161 -4.403911 6 C py
Vector 57 Occ=0.000000D+00 E= 8.662907D-02
MO Center= -6.5D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.900738 2 C s 159 -8.954656 6 C s
101 6.513152 4 C s 75 -5.587523 3 C pz
72 -4.736433 3 C s 74 -3.981019 3 C py
333 -3.935944 13 H s 132 -3.887496 5 C py
133 -3.496904 5 C pz 103 3.021109 4 C py
Vector 58 Occ=0.000000D+00 E= 9.585019D-02
MO Center= -2.7D-01, -8.8D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.834499 2 C s 219 6.614485 8 C py
306 -4.296081 11 C py 275 3.972441 10 C s
75 -3.745140 3 C pz 373 3.562793 17 H s
133 -3.447842 5 C pz 383 -3.232338 18 H s
393 -3.227017 19 H s 130 -2.964172 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010640D-01
MO Center= 3.7D-01, -4.0D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.558992 2 C s 219 5.195657 8 C py
159 -3.307862 6 C s 306 -3.035242 11 C py
275 2.993327 10 C s 131 2.880027 5 C px
160 -2.819473 6 C px 343 -2.816130 14 H s
133 -2.506942 5 C pz 75 -2.278005 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055329D-01
MO Center= -1.3D-01, -6.3D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.174841 2 C s 75 -9.562905 3 C pz
159 -9.199111 6 C s 275 -7.514196 10 C s
133 -7.474745 5 C pz 393 -6.533058 19 H s
130 -6.291593 5 C s 73 5.776959 3 C px
162 5.189851 6 C pz 101 5.103455 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122879D-01
MO Center= 5.9D-01, 1.1D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.968461 2 C s 72 -13.609102 3 C s
159 -12.542230 6 C s 132 -6.236782 5 C py
343 5.798593 14 H s 101 5.473512 4 C s
46 -4.659843 2 C pz 75 -4.584325 3 C pz
74 -4.282101 3 C py 161 -4.035290 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142515D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.873643 3 C s 275 8.869998 10 C s
307 6.255811 11 C pz 393 -6.209748 19 H s
130 -5.365110 5 C s 306 -4.786295 11 C py
305 -4.395820 11 C px 323 -3.785788 12 H s
75 -3.361102 3 C pz 74 3.014190 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188406D-01
MO Center= 4.0D-01, 5.9D-01, -8.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.157078 3 C s 130 -10.347193 5 C s
159 7.548570 6 C s 275 6.827096 10 C s
43 -6.350920 2 C s 101 -5.812974 4 C s
74 5.600553 3 C py 104 -3.855850 4 C pz
103 3.516457 4 C py 343 -3.359939 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260431D-01
MO Center= 8.7D-03, -1.7D+00, -5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.127039 3 C s 43 -14.677767 2 C s
130 -14.505587 5 C s 275 -12.275725 10 C s
159 12.091800 6 C s 219 -8.551408 8 C py
101 -7.327488 4 C s 162 5.833897 6 C pz
74 5.601017 3 C py 307 4.904327 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280460D-01
MO Center= -2.9D-01, -8.7D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.860598 2 C s 159 -9.466908 6 C s
72 -6.706527 3 C s 275 -5.403643 10 C s
101 5.171417 4 C s 75 -4.695475 3 C pz
219 4.388192 8 C py 73 4.191696 3 C px
306 -4.186727 11 C py 161 -3.795135 6 C py
Vector 66 Occ=0.000000D+00 E= 1.315040D-01
MO Center= -2.2D-01, 3.2D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.905004 3 C s 130 -6.555805 5 C s
43 4.613351 2 C s 323 -3.973426 12 H s
104 -3.824083 4 C pz 363 3.408506 16 H s
74 3.275078 3 C py 219 3.242684 8 C py
277 2.805856 10 C py 131 2.706532 5 C px
Vector 67 Occ=0.000000D+00 E= 1.396024D-01
MO Center= -6.0D-02, -9.0D-01, 4.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.350046 16 H s 277 4.009587 10 C py
373 -3.449780 17 H s 275 2.871435 10 C s
305 -2.422282 11 C px 306 2.347997 11 C py
43 -2.168375 2 C s 74 -2.146260 3 C py
162 2.155516 6 C pz 383 -2.046405 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405656D-01
MO Center= -5.4D-01, -4.8D-01, 5.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.598340 3 C s 43 -13.116031 2 C s
159 11.666363 6 C s 101 -7.342167 4 C s
74 6.606302 3 C py 130 -6.333023 5 C s
75 5.537353 3 C pz 46 5.233944 2 C pz
161 4.269323 6 C py 220 4.282205 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.454954D-01
MO Center= -5.1D-01, 3.1D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.156842 2 C s 159 -10.508582 6 C s
132 -8.328945 5 C py 73 7.828436 3 C px
104 -7.624133 4 C pz 75 -7.346389 3 C pz
130 -7.275322 5 C s 46 -6.867906 2 C pz
323 6.155655 12 H s 393 -6.105258 19 H s
Vector 70 Occ=0.000000D+00 E= 1.492168D-01
MO Center= -3.0D-01, 2.5D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.789949 3 C s 130 -6.597424 5 C s
104 -5.469262 4 C pz 275 -4.943770 10 C s
323 4.951025 12 H s 103 -4.837624 4 C py
101 -4.692764 4 C s 159 4.587762 6 C s
102 4.127865 4 C px 393 -3.856634 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504995D-01
MO Center= 5.0D-01, 1.3D+00, -7.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.271861 2 C s 159 -9.469642 6 C s
103 8.871863 4 C py 132 -8.584720 5 C py
333 -8.624748 13 H s 75 -7.873071 3 C pz
101 7.493409 4 C s 130 -6.722842 5 C s
102 5.925652 4 C px 343 5.711939 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601427D-01
MO Center= 3.4D-02, 5.2D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.371524 14 H s 132 -7.209554 5 C py
72 -5.787488 3 C s 162 -5.748191 6 C pz
133 5.634298 5 C pz 220 4.537227 8 C pz
103 4.427598 4 C py 333 -3.759993 13 H s
43 3.373034 2 C s 393 -3.067843 19 H s
Vector 73 Occ=0.000000D+00 E= 1.638840D-01
MO Center= 4.7D-01, -2.2D-01, 2.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.000746 2 C s 72 -14.111360 3 C s
159 -13.302380 6 C s 75 -10.756119 3 C pz
101 9.544459 4 C s 130 5.633802 5 C s
133 -5.136947 5 C pz 74 -4.487709 3 C py
307 4.393044 11 C pz 219 -4.149865 8 C py
Vector 74 Occ=0.000000D+00 E= 1.642499D-01
MO Center= -4.3D-01, -1.0D+00, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.350466 3 C s 130 -24.697706 5 C s
104 -11.201047 4 C pz 101 -10.933439 4 C s
74 9.692282 3 C py 43 -9.535095 2 C s
159 8.991857 6 C s 393 -9.016379 19 H s
102 6.982242 4 C px 323 5.582563 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708214D-01
MO Center= 3.5D-01, -5.7D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.939787 3 C s 103 5.197644 4 C py
130 -4.980976 5 C s 43 -4.510709 2 C s
333 -4.361887 13 H s 306 3.871054 11 C py
343 3.495143 14 H s 307 3.356972 11 C pz
132 -3.149184 5 C py 45 2.931912 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809670D-01
MO Center= -4.2D-01, 5.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.829124 2 C s 130 -9.409122 5 C s
72 6.858543 3 C s 75 -6.551875 3 C pz
133 -6.142054 5 C pz 102 5.932841 4 C px
333 5.783644 13 H s 159 -4.965727 6 C s
103 -4.900992 4 C py 104 -4.902614 4 C pz
Vector 77 Occ=0.000000D+00 E= 1.823192D-01
MO Center= 5.0D-01, -1.1D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.579929 5 C s 43 -18.522176 2 C s
104 14.865318 4 C pz 72 -13.817833 3 C s
75 12.174992 3 C pz 159 9.951662 6 C s
132 8.403521 5 C py 73 -7.744279 3 C px
102 -7.634458 4 C px 131 -6.434352 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928446D-01
MO Center= 1.7D-01, 1.8D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.908634 2 C s 72 -17.279834 3 C s
159 -15.199568 6 C s 101 9.097767 4 C s
46 -6.075681 2 C pz 73 5.404884 3 C px
131 5.029333 5 C px 74 -4.637318 3 C py
104 -4.582467 4 C pz 130 4.362475 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977677D-01
MO Center= -8.2D-02, -3.3D-02, 9.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.548103 2 C s 75 -10.640280 3 C pz
130 -10.494869 5 C s 159 -10.528789 6 C s
73 10.188836 3 C px 161 -7.884318 6 C py
131 7.492865 5 C px 306 -6.550342 11 C py
133 -6.473844 5 C pz 104 -5.842336 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023702D-01
MO Center= 2.5D-01, 1.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.303653 3 C s 130 -37.262586 5 C s
104 -16.877338 4 C pz 101 -13.912070 4 C s
74 10.951538 3 C py 159 9.901881 6 C s
102 9.842226 4 C px 43 -8.124153 2 C s
161 6.792077 6 C py 132 -5.671639 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072560D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.755499 3 C s 130 -31.721841 5 C s
133 -14.407230 5 C pz 219 13.581655 8 C py
74 12.679760 3 C py 75 -12.719393 3 C pz
162 10.519570 6 C pz 104 -10.432375 4 C pz
101 -10.000290 4 C s 275 9.344587 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242320D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.059816 2 C s 159 -16.261526 6 C s
72 -11.842874 3 C s 132 -9.950059 5 C py
219 -8.550183 8 C py 104 -8.327170 4 C pz
46 -7.543306 2 C pz 162 6.182600 6 C pz
101 5.966277 4 C s 102 5.698661 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350287D-01
MO Center= 4.3D-01, -4.3D-01, 1.5D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.222899 3 C s 219 -12.644151 8 C py
275 -11.606799 10 C s 130 -8.995577 5 C s
73 6.995031 3 C px 220 -5.800702 8 C pz
104 -5.020348 4 C pz 75 -4.857079 3 C pz
213 4.411287 8 C s 217 4.304721 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411185D-01
MO Center= 3.9D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.977578 5 C s 72 47.470983 3 C s
104 -26.208862 4 C pz 75 -24.033122 3 C pz
43 18.861604 2 C s 102 18.373893 4 C px
133 -15.674389 5 C pz 132 -14.042337 5 C py
73 12.679005 3 C px 103 11.444547 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460898D-01
MO Center= 5.7D-02, -8.4D-02, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.319323 3 C s 101 -14.418872 4 C s
130 -14.382213 5 C s 159 13.360251 6 C s
43 -12.397121 2 C s 275 11.099303 10 C s
74 9.859996 3 C py 219 8.509122 8 C py
75 7.544915 3 C pz 104 -7.240021 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519115D-01
MO Center= 4.7D-01, -7.4D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.656077 5 C s 72 22.470495 3 C s
104 -12.477851 4 C pz 75 -11.754892 3 C pz
132 -10.990323 5 C py 73 10.755385 3 C px
219 -10.049189 8 C py 43 9.834980 2 C s
133 -6.836693 5 C pz 306 6.811259 11 C py
Vector 87 Occ=0.000000D+00 E= 2.577386D-01
MO Center= 2.3D-01, 2.6D-01, 7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.113091 3 C s 130 -19.023269 5 C s
104 -11.970374 4 C pz 219 10.667177 8 C py
306 -8.524726 11 C py 101 -7.647743 4 C s
74 7.493614 3 C py 393 -5.890146 19 H s
102 4.935745 4 C px 73 4.767776 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617294D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.082505 2 C s 72 -44.246428 3 C s
159 -40.937378 6 C s 101 25.752585 4 C s
75 -20.575229 3 C pz 74 -16.212597 3 C py
161 -14.957936 6 C py 73 12.622599 3 C px
162 -10.722853 6 C pz 130 10.571513 5 C s
Vector 89 Occ=0.000000D+00 E= 2.670991D-01
MO Center= -3.4D-01, 1.1D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.488664 2 C s 159 -38.539159 6 C s
72 -25.182892 3 C s 75 -25.094709 3 C pz
101 22.031629 4 C s 132 -18.233019 5 C py
73 14.724222 3 C px 275 10.798113 10 C s
104 -9.801082 4 C pz 74 -9.166496 3 C py
Vector 90 Occ=0.000000D+00 E= 2.723272D-01
MO Center= -2.9D-01, 5.7D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.483348 3 C s 130 -15.362170 5 C s
43 -10.568294 2 C s 101 -7.711658 4 C s
159 7.522153 6 C s 275 7.487249 10 C s
133 -7.269953 5 C pz 307 7.075205 11 C pz
162 7.019259 6 C pz 74 5.668216 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771102D-01
MO Center= 7.5D-01, 7.1D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.620520 2 C s 159 -29.650674 6 C s
75 -22.945998 3 C pz 133 -16.261856 5 C pz
73 14.024966 3 C px 101 13.576659 4 C s
130 -13.286504 5 C s 104 -11.585647 4 C pz
131 10.148649 5 C px 72 -8.774965 3 C s
Vector 92 Occ=0.000000D+00 E= 2.872715D-01
MO Center= -1.6D-02, -2.8D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.755587 3 C s 130 -24.874183 5 C s
275 -17.655076 10 C s 104 -13.934152 4 C pz
219 -10.131927 8 C py 102 8.794331 4 C px
132 -7.994422 5 C py 75 -7.160114 3 C pz
133 -6.473523 5 C pz 307 6.211209 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901746D-01
MO Center= -1.8D-01, 3.5D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.019173 2 C s 130 -19.347106 5 C s
75 -15.005966 3 C pz 72 13.557273 3 C s
275 -13.353063 10 C s 132 -12.288106 5 C py
104 -11.840885 4 C pz 159 -10.489655 6 C s
73 9.221700 3 C px 102 7.478635 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935639D-01
MO Center= 1.4D-02, 7.4D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.515018 3 C pz 307 10.331967 11 C pz
219 -10.245989 8 C py 220 -10.295310 8 C pz
72 10.160234 3 C s 130 -8.727394 5 C s
133 -7.605829 5 C pz 73 6.082201 3 C px
162 5.941543 6 C pz 104 -5.718076 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045537D-01
MO Center= -4.6D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.258795 5 C s 43 -28.391225 2 C s
72 -26.562434 3 C s 104 25.594526 4 C pz
75 22.719812 3 C pz 132 21.366832 5 C py
159 16.689902 6 C s 102 -16.304414 4 C px
73 -13.578289 3 C px 46 9.592510 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135826D-01
MO Center= -3.1D-01, -1.3D+00, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.238101 3 C s 130 -12.056594 5 C s
43 -11.874001 2 C s 159 9.994557 6 C s
101 -8.424059 4 C s 74 7.249914 3 C py
275 5.616336 10 C s 161 4.925743 6 C py
160 -3.759678 6 C px 213 -3.713134 8 C s
Vector 97 Occ=0.000000D+00 E= 3.230961D-01
MO Center= -4.9D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.933359 3 C s 130 -32.300239 5 C s
43 -21.806629 2 C s 159 20.196506 6 C s
101 -17.489052 4 C s 104 -14.637088 4 C pz
74 13.316421 3 C py 161 9.888723 6 C py
102 9.330253 4 C px 219 -6.577762 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291376D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.613725 3 C s 130 -32.207683 5 C s
43 17.646268 2 C s 104 -15.716107 4 C pz
75 -13.466795 3 C pz 133 -13.470709 5 C pz
74 12.554387 3 C py 102 9.887604 4 C px
73 8.277342 3 C px 131 8.001806 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388659D-01
MO Center= 4.0D-01, -5.8D-03, 9.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.141862 5 C s 72 -8.249079 3 C s
246 -6.021217 9 O s 132 5.802852 5 C py
161 -5.745221 6 C py 104 5.684850 4 C pz
343 -5.363900 14 H s 101 5.304538 4 C s
219 5.146216 8 C py 126 5.102762 5 C s
Vector 100 Occ=0.000000D+00 E= 3.486863D-01
MO Center= 4.3D-01, -3.8D-01, -7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.255567 2 C s 159 -16.942552 6 C s
72 -16.647071 3 C s 74 -13.544009 3 C py
219 -11.669536 8 C py 101 10.507306 4 C s
132 -10.516804 5 C py 306 9.712031 11 C py
75 -6.251846 3 C pz 103 5.733572 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575022D-01
MO Center= 6.1D-01, -2.5D-01, -5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.251630 2 C s 72 -20.854780 3 C s
159 -18.195378 6 C s 75 -11.636244 3 C pz
103 -11.453171 4 C py 101 10.885331 4 C s
161 -10.192079 6 C py 246 -8.328966 9 O s
130 7.914703 5 C s 73 7.455715 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596224D-01
MO Center= -4.3D-01, 7.6D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.779642 3 C s 130 -22.703798 5 C s
159 21.630173 6 C s 43 -18.998617 2 C s
74 18.197789 3 C py 101 -15.945659 4 C s
306 -10.397585 11 C py 104 -8.194139 4 C pz
275 7.763729 10 C s 393 -6.546539 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634264D-01
MO Center= 1.2D-01, 2.0D-03, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.935692 2 C s 130 -12.283365 5 C s
104 -9.517514 4 C pz 132 -7.991730 5 C py
159 -7.742202 6 C s 75 -7.458232 3 C pz
102 6.224007 4 C px 72 5.743653 3 C s
103 5.379689 4 C py 188 -4.755829 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662539D-01
MO Center= -4.3D-02, 1.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.732265 2 C s 159 -20.343572 6 C s
75 -12.416745 3 C pz 162 -9.862078 6 C pz
104 -9.479163 4 C pz 72 -9.067845 3 C s
101 8.162274 4 C s 130 -8.116718 5 C s
73 7.803129 3 C px 161 -7.815059 6 C py
Vector 105 Occ=0.000000D+00 E= 3.809806D-01
MO Center= 9.5D-02, 1.2D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.853850 5 C s 72 21.537868 3 C s
43 10.557260 2 C s 104 -8.910919 4 C pz
132 -8.205927 5 C py 74 7.826338 3 C py
75 -7.540010 3 C pz 188 7.167757 7 O s
14 -5.965016 1 O s 102 5.962809 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864155D-01
MO Center= -2.8D-01, 2.3D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.468024 3 C s 130 -10.862871 5 C s
104 -5.744326 4 C pz 68 4.901275 3 C s
103 4.197671 4 C py 75 -3.707964 3 C pz
102 3.617105 4 C px 300 -3.436350 11 C s
275 -3.002726 10 C s 97 2.944668 4 C s
Vector 107 Occ=0.000000D+00 E= 3.925212D-01
MO Center= 3.1D-01, -3.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.704052 3 C s 159 23.180504 6 C s
43 -22.857625 2 C s 101 -16.098391 4 C s
130 -14.433133 5 C s 74 13.519003 3 C py
219 9.362034 8 C py 275 9.382911 10 C s
75 8.447111 3 C pz 306 -6.965848 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291435D-01
MO Center= -2.3D-01, -5.3D-01, 5.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.910696 5 C s 72 -12.168692 3 C s
75 11.907849 3 C pz 43 -10.615720 2 C s
104 8.185695 4 C pz 159 8.099927 6 C s
73 -7.281525 3 C px 133 6.620165 5 C pz
300 6.317202 11 C s 102 -5.351048 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382770D-01
MO Center= -2.1D-02, -7.9D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.053404 2 C s 159 -8.035289 6 C s
72 -6.599510 3 C s 75 -4.903979 3 C pz
306 -4.690311 11 C py 39 -4.614917 2 C s
300 4.419364 11 C s 219 3.791449 8 C py
188 3.724448 7 O s 101 3.542847 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478823D-01
MO Center= 3.1D-01, -2.3D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.729331 2 C s 159 -27.938705 6 C s
75 -20.760230 3 C pz 101 15.035022 4 C s
72 -13.466818 3 C s 73 12.278641 3 C px
74 -10.216183 3 C py 188 8.759438 7 O s
132 -8.603051 5 C py 133 -8.247099 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606450D-01
MO Center= 4.1D-02, 1.2D+00, 3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.015796 5 C s 72 -11.994589 3 C s
75 7.472784 3 C pz 104 5.766740 4 C pz
132 4.640334 5 C py 213 4.569663 8 C s
73 -4.480585 3 C px 14 -4.438434 1 O s
43 -4.288369 2 C s 219 -4.309468 8 C py
Vector 112 Occ=0.000000D+00 E= 4.662870D-01
MO Center= 7.9D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.486393 2 C s 300 6.803565 11 C s
159 -6.112855 6 C s 188 5.456829 7 O s
155 -5.388242 6 C s 97 -4.567758 4 C s
162 4.570083 6 C pz 213 -4.117715 8 C s
130 -3.715696 5 C s 75 -3.364446 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803406D-01
MO Center= -5.1D-01, 9.7D-01, 7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.813216 3 C s 43 -15.848017 2 C s
159 13.091554 6 C s 130 -10.461274 5 C s
39 -7.484205 2 C s 101 -7.157274 4 C s
14 5.430466 1 O s 126 5.288881 5 C s
188 -5.014870 7 O s 74 4.979683 3 C py
Vector 114 Occ=0.000000D+00 E= 4.841766D-01
MO Center= 1.3D-01, 6.1D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.628847 2 C s 219 -4.303424 8 C py
300 4.233980 11 C s 126 4.064756 5 C s
75 -3.990327 3 C pz 97 -4.006175 4 C s
159 -3.685065 6 C s 271 -3.293375 10 C s
101 3.137085 4 C s 275 -3.128570 10 C s
Vector 115 Occ=0.000000D+00 E= 5.045081D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.622551 4 C s 75 12.460004 3 C pz
130 12.021074 5 C s 43 -9.791501 2 C s
126 -8.247074 5 C s 159 8.226995 6 C s
73 -7.885735 3 C px 132 7.314185 5 C py
300 6.979947 11 C s 72 -5.939032 3 C s
center of mass
--------------
x = 0.06298825 y = 0.06886564 z = 0.08851455
moments of inertia (a.u.)
------------------
2949.742525029429 383.704013434727 677.377641077535
383.704013434727 1630.455611655666 -892.552484093991
677.377641077535 -892.552484093991 2143.251782296240
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.628346 -2.698322 -2.698322 6.024990
1 0 1 0 -0.867017 -0.665867 -0.665867 0.464718
1 0 0 1 -1.522583 -1.920996 -1.920996 2.319410
2 2 0 0 -47.752488 -136.288036 -136.288036 224.823584
2 1 1 0 5.492471 98.783842 98.783842 -192.075213
2 1 0 1 -1.852504 181.325681 181.325681 -364.503865
2 0 2 0 -51.895041 -500.177109 -500.177109 948.459177
2 0 1 1 -6.290500 -239.210825 -239.210825 472.131151
2 0 0 2 -46.112107 -355.338255 -355.338255 664.564402
Line search:
step= 1.00 grad=-1.8D-06 hess= 2.3D-07 energy= -535.491408 mode=accept
new step= 1.00 predicted energy= -535.491408
--------
Step 45
--------
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 -1.33889960 2.73720641 2.50852413
2 C 6.0000 -1.22359585 1.55686747 2.26043092
3 C 6.0000 -0.52192418 1.00445035 1.08899133
4 C 6.0000 0.08524606 1.84138701 0.14888347
5 C 6.0000 0.74033755 1.28042209 -0.92826880
6 C 6.0000 0.80960275 -0.10600966 -1.09879450
7 O 8.0000 1.50616929 -0.65116644 -2.14196884
8 C 6.0000 0.17918493 -0.95768013 -0.17468766
9 O 8.0000 0.17611445 -2.32067175 -0.20251577
10 C 6.0000 0.25389955 -3.04147365 -1.43764909
11 C 6.0000 -0.46873176 -0.37618324 0.91106666
12 H 1.0000 -1.66205812 0.79655194 2.93693285
13 H 1.0000 0.03843779 2.91218161 0.28196268
14 H 1.0000 1.23005882 1.91430444 -1.65884958
15 H 1.0000 1.86866873 0.05580874 -2.68468790
16 H 1.0000 0.01110964 -4.06838692 -1.17881018
17 H 1.0000 1.24828709 -2.99346228 -1.87143421
18 H 1.0000 -0.47698278 -2.66554064 -2.15467953
19 H 1.0000 -0.94042086 -1.03916571 1.62479492
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3922250127
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0249902018 0.4647182373 2.3194102381
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29591E-07
Largest S eigenvalue : 8.44975E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.30D-07 1.60D-06 3.57D-06 6.03D-06 8.45D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2326.9
Time prior to 1st pass: 2326.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4914075854 -1.12D+03 9.91D-07 5.33D-08 2331.9
d= 0,ls=0.0,diis 2 -535.4914075666 1.88D-08 6.84D-07 2.51D-07 2336.9
Total DFT energy = -535.491407566551
One electron energy = -1881.118612277377
Coulomb energy = 836.473248979552
Exchange-Corr. energy = -72.238269281429
Nuclear repulsion energy = 581.392225012703
Numeric. integr. density = 79.999990660666
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019335D+01
MO Center= -2.8D-01, 1.3D+00, 7.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.439265 3 C s 60 0.351771 3 C s
88 -0.353405 4 C s 89 -0.283063 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097670D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467074 7 O s 184 0.319986 7 O s
238 0.182349 9 O s 176 -0.158505 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070952D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469806 9 O s 242 0.325515 9 O s
180 -0.200701 7 O s 184 -0.163137 7 O s
213 0.158622 8 C s 234 -0.158648 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046820D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483218 1 O s 10 0.315300 1 O s
35 0.215135 2 C s 2 -0.164864 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780813D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221780 3 C s 296 0.216781 11 C s
93 0.209639 4 C s 122 0.198411 5 C s
151 0.173779 6 C s 209 0.172659 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804376D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.259863 8 C s 93 0.236821 4 C s
122 0.203232 5 C s 267 0.192456 10 C s
296 -0.178129 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784016D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270990 3 C s 151 -0.249946 6 C s
122 -0.209786 5 C s 296 0.175270 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111429D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332702 10 C s 93 -0.170165 4 C s
151 0.156701 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672281D-01
MO Center= 7.0D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218263 11 C s 35 0.201488 2 C s
151 0.174398 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445811D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229579 4 C s 35 -0.188948 2 C s
122 -0.188144 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805171D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223940 2 C s 209 0.171761 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745864D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194538 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343009D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121603 9 O py 38 0.120351 2 C pz
321 0.111041 12 H s 96 -0.109508 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.087996D-01
MO Center= -1.4D-02, -5.1D-01, 6.8D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163248 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911669D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192112 3 C s 130 -0.154665 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815433D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181272 9 O px 268 0.180341 10 C px
243 0.156721 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594792D-01
MO Center= -3.6D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139238 6 C s 299 0.137945 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501789D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127401 7 O py 8 0.119505 1 O py
298 0.119537 11 C py 10 0.115800 1 O s
391 -0.115417 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449789D-01
MO Center= 4.6D-02, -7.3D-01, -2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140224 10 C py 268 0.127344 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342345D-01
MO Center= 4.8D-01, -3.6D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192964 7 O px 185 0.168706 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216465D-01
MO Center= -8.1D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191230 1 O py 72 -0.179301 3 C s
182 -0.164127 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065960D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219253 1 O px 36 0.188500 2 C px
11 0.182093 1 O px
Vector 33 Occ=2.000000D+00 E=-3.958101D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194271 7 O py 186 0.160024 7 O py
96 -0.150990 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857518D-01
MO Center= 7.5D-03, 2.2D-01, 1.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183297 4 C py 66 -0.154219 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703310D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146330 7 O px 185 0.135964 7 O px
239 -0.131960 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437445D-01
MO Center= 1.2D-01, -6.2D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188317 9 O pz 245 0.174638 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.264654D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252880 9 O px 243 0.239001 9 O px
235 0.174169 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661344D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188959 5 C px 297 -0.178751 11 C px
127 0.167378 5 C px 301 -0.156361 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620229D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325278 1 O pz 13 0.302985 1 O pz
5 0.225224 1 O pz 43 0.204964 2 C s
7 -0.179661 1 O px 11 -0.167476 1 O px
322 -0.164605 12 H s
Vector 40 Occ=2.000000D+00 E=-2.359197D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207402 9 O px 243 0.203651 9 O px
210 -0.162154 8 C px 214 -0.157560 8 C px
Vector 41 Occ=0.000000D+00 E=-6.740735D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274334 2 C px 156 0.208366 6 C px
11 -0.201629 1 O px 36 0.202405 2 C px
102 -0.188573 4 C px 7 -0.186227 1 O px
73 0.184091 3 C px 42 0.167018 2 C pz
152 0.156442 6 C px 158 0.153673 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.007959D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.530162 8 C py 305 -0.476840 11 C px
275 0.467815 10 C s 131 -0.432686 5 C px
220 0.429420 8 C pz 218 0.340770 8 C px
102 0.338094 4 C px 307 -0.316189 11 C pz
133 -0.297011 5 C pz 127 -0.280520 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472771D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.717674 14 H s 275 -1.557506 10 C s
43 -1.094242 2 C s 353 1.088856 15 H s
133 1.073031 5 C pz 75 0.908459 3 C pz
131 -0.777802 5 C px 219 -0.698462 8 C py
383 0.575985 18 H s 132 -0.568780 5 C py
Vector 44 Occ=0.000000D+00 E=-3.143984D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.221556 10 C s 43 1.845296 2 C s
393 -1.613472 19 H s 383 -1.487550 18 H s
363 -1.387308 16 H s 130 -1.376918 5 C s
343 1.128243 14 H s 75 -1.074580 3 C pz
306 -1.053177 11 C py 307 1.046884 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.503051D-03
MO Center= -3.4D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.505479 3 C s 343 -2.392087 14 H s
43 2.348239 2 C s 133 -2.058456 5 C pz
393 -1.999120 19 H s 323 -1.957273 12 H s
75 -1.689962 3 C pz 130 -1.413083 5 C s
306 -1.380975 11 C py 131 1.352245 5 C px
Vector 46 Occ=0.000000D+00 E= 1.493101D-02
MO Center= -4.1D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.259117 5 C s 275 2.232962 10 C s
333 -2.211377 13 H s 393 2.088032 19 H s
43 -1.895445 2 C s 343 -1.673868 14 H s
72 -1.632002 3 C s 306 1.561266 11 C py
103 1.475990 4 C py 383 -1.242139 18 H s
Vector 47 Occ=0.000000D+00 E= 2.313874D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.472317 3 C s 130 -2.380978 5 C s
383 -2.384636 18 H s 363 2.162670 16 H s
275 -1.717629 10 C s 373 1.548772 17 H s
219 -1.213292 8 C py 75 -1.139802 3 C pz
102 0.944593 4 C px 104 -0.886667 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.730991D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.546028 3 C s 130 -5.319235 5 C s
323 2.869176 12 H s 104 -2.461960 4 C pz
43 -2.448470 2 C s 101 -2.190339 4 C s
162 1.833214 6 C pz 393 -1.786939 19 H s
74 1.420175 3 C py 159 1.399641 6 C s
Vector 49 Occ=0.000000D+00 E= 2.920218D-02
MO Center= 1.6D-01, -9.2D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.073928 5 C s 43 2.973816 2 C s
363 2.979804 16 H s 333 -2.713218 13 H s
103 2.692772 4 C py 275 2.622225 10 C s
159 -2.318174 6 C s 277 1.928823 10 C py
393 1.834633 19 H s 373 -1.795879 17 H s
Vector 50 Occ=0.000000D+00 E= 3.752827D-02
MO Center= -5.0D-02, -6.6D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.175772 2 C s 159 -2.371279 6 C s
383 2.358985 18 H s 75 -2.027819 3 C pz
373 -2.002833 17 H s 333 -1.744631 13 H s
72 -1.506262 3 C s 101 1.457947 4 C s
132 -1.241130 5 C py 103 1.221861 4 C py
Vector 51 Occ=0.000000D+00 E= 4.838769D-02
MO Center= -8.7D-02, -2.1D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.122346 3 C s 343 -3.614538 14 H s
393 -3.434429 19 H s 130 -3.256153 5 C s
363 3.191617 16 H s 373 -2.760233 17 H s
333 2.741237 13 H s 133 -2.447415 5 C pz
307 2.100668 11 C pz 103 -2.040964 4 C py
Vector 52 Occ=0.000000D+00 E= 5.668073D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.090512 14 H s 333 -4.239001 13 H s
132 -3.721025 5 C py 219 -3.015595 8 C py
101 2.739169 4 C s 103 2.725353 4 C py
393 -2.731817 19 H s 323 2.666243 12 H s
74 -2.215570 3 C py 353 -2.172001 15 H s
Vector 53 Occ=0.000000D+00 E= 6.013819D-02
MO Center= -1.1D-02, 3.6D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.881320 3 C s 130 -4.571145 5 C s
343 3.177899 14 H s 393 -2.974338 19 H s
104 -2.387127 4 C pz 333 -2.389416 13 H s
323 2.230342 12 H s 73 2.177111 3 C px
373 2.022820 17 H s 103 2.010122 4 C py
Vector 54 Occ=0.000000D+00 E= 6.678979D-02
MO Center= 5.3D-01, -7.4D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.334502 3 C s 43 -8.131907 2 C s
130 -6.203993 5 C s 101 -5.802303 4 C s
159 5.730622 6 C s 74 3.616718 3 C py
161 2.404174 6 C py 275 2.223000 10 C s
73 -1.957105 3 C px 46 1.840695 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.119634D-02
MO Center= -8.2D-01, 5.3D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.570544 3 C s 130 -8.469179 5 C s
101 -3.515523 4 C s 43 -3.227028 2 C s
104 -2.850778 4 C pz 75 -2.747645 3 C pz
159 2.398415 6 C s 307 2.361531 11 C pz
393 -2.321346 19 H s 102 2.226422 4 C px
Vector 56 Occ=0.000000D+00 E= 8.433798D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.146292 2 C s 75 -10.972539 3 C pz
159 -9.489757 6 C s 133 -8.527695 5 C pz
73 6.948707 3 C px 101 6.153868 4 C s
343 -5.643253 14 H s 131 5.521016 5 C px
130 -4.976731 5 C s 161 -4.403811 6 C py
Vector 57 Occ=0.000000D+00 E= 8.662943D-02
MO Center= -6.5D-02, 9.9D-01, 4.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.904047 2 C s 159 -8.956528 6 C s
101 6.514433 4 C s 75 -5.589844 3 C pz
72 -4.736276 3 C s 74 -3.981439 3 C py
333 -3.935813 13 H s 132 -3.888121 5 C py
133 -3.498576 5 C pz 103 3.021227 4 C py
Vector 58 Occ=0.000000D+00 E= 9.585005D-02
MO Center= -2.7D-01, -8.8D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.835410 2 C s 219 6.614386 8 C py
306 -4.296103 11 C py 275 3.972308 10 C s
75 -3.745492 3 C pz 373 3.562816 17 H s
133 -3.448048 5 C pz 383 -3.232252 18 H s
393 -3.227064 19 H s 130 -2.964242 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010646D-01
MO Center= 3.7D-01, -4.0D-01, -3.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.561366 2 C s 219 5.195635 8 C py
159 -3.309486 6 C s 306 -3.035549 11 C py
275 2.992981 10 C s 131 2.880277 5 C px
160 -2.819446 6 C px 343 -2.816164 14 H s
133 -2.507606 5 C pz 75 -2.279065 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055336D-01
MO Center= -1.3D-01, -6.3D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.176806 2 C s 75 -9.563512 3 C pz
159 -9.200714 6 C s 275 -7.514811 10 C s
133 -7.474710 5 C pz 393 -6.532965 19 H s
130 -6.291435 5 C s 73 5.777352 3 C px
162 5.189735 6 C pz 101 5.104398 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122892D-01
MO Center= 5.9D-01, 1.1D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.967658 2 C s 72 -13.609987 3 C s
159 -12.541662 6 C s 132 -6.236458 5 C py
343 5.798995 14 H s 101 5.473361 4 C s
46 -4.659572 2 C pz 75 -4.583622 3 C pz
74 -4.282240 3 C py 161 -4.035415 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142514D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.876142 3 C s 275 8.870214 10 C s
307 6.255630 11 C pz 393 -6.209451 19 H s
130 -5.365265 5 C s 306 -4.786080 11 C py
305 -4.395722 11 C px 323 -3.786111 12 H s
75 -3.359994 3 C pz 74 3.015137 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188412D-01
MO Center= 4.0D-01, 5.9D-01, -8.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.157258 3 C s 130 -10.347322 5 C s
159 7.548675 6 C s 275 6.826654 10 C s
43 -6.351156 2 C s 101 -5.813116 4 C s
74 5.600629 3 C py 104 -3.855879 4 C pz
103 3.516638 4 C py 343 -3.359907 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260430D-01
MO Center= 8.8D-03, -1.7D+00, -5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.125141 3 C s 43 -14.674286 2 C s
130 -14.505565 5 C s 275 -12.276245 10 C s
159 12.089636 6 C s 219 -8.550652 8 C py
101 -7.326279 4 C s 162 5.833293 6 C pz
74 5.600738 3 C py 307 4.904537 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280462D-01
MO Center= -2.9D-01, -8.7D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.864272 2 C s 159 -9.469566 6 C s
72 -6.711391 3 C s 275 -5.401656 10 C s
101 5.173002 4 C s 75 -4.695818 3 C pz
219 4.389654 8 C py 73 4.191837 3 C px
306 -4.186954 11 C py 161 -3.796192 6 C py
Vector 66 Occ=0.000000D+00 E= 1.315043D-01
MO Center= -2.2D-01, 3.2D-01, 3.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.903481 3 C s 130 -6.554952 5 C s
43 4.613649 2 C s 323 -3.973166 12 H s
104 -3.823851 4 C pz 363 3.408363 16 H s
74 3.274680 3 C py 219 3.242748 8 C py
277 2.805892 10 C py 131 2.706479 5 C px
Vector 67 Occ=0.000000D+00 E= 1.396027D-01
MO Center= -6.0D-02, -9.0D-01, 4.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.350527 16 H s 277 4.010039 10 C py
373 -3.449755 17 H s 275 2.871659 10 C s
305 -2.421748 11 C px 306 2.348424 11 C py
43 -2.168475 2 C s 74 -2.146453 3 C py
162 2.155642 6 C pz 383 -2.046637 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405660D-01
MO Center= -5.4D-01, -4.8D-01, 5.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.598769 3 C s 43 -13.118238 2 C s
159 11.667818 6 C s 101 -7.343233 4 C s
74 6.606509 3 C py 130 -6.332117 5 C s
75 5.538486 3 C pz 46 5.235086 2 C pz
161 4.269268 6 C py 220 4.282509 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.454956D-01
MO Center= -5.1D-01, 3.1D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.154111 2 C s 159 -10.506130 6 C s
132 -8.328626 5 C py 73 7.827986 3 C px
104 -7.624504 4 C pz 75 -7.345094 3 C pz
130 -7.276765 5 C s 46 -6.866935 2 C pz
323 6.155130 12 H s 393 -6.104811 19 H s
Vector 70 Occ=0.000000D+00 E= 1.492167D-01
MO Center= -3.0D-01, 2.5D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.790608 3 C s 130 -6.594435 5 C s
104 -5.467268 4 C pz 275 -4.941274 10 C s
323 4.951525 12 H s 103 -4.841626 4 C py
101 -4.696291 4 C s 159 4.592007 6 C s
102 4.125265 4 C px 393 -3.857411 19 H s
Vector 71 Occ=0.000000D+00 E= 1.505006D-01
MO Center= 5.0D-01, 1.3D+00, -7.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.269028 2 C s 159 -9.466865 6 C s
103 8.869418 4 C py 132 -8.583380 5 C py
333 -8.622781 13 H s 75 -7.872255 3 C pz
101 7.491029 4 C s 130 -6.724768 5 C s
102 5.927130 4 C px 343 5.711903 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601431D-01
MO Center= 3.4D-02, 5.2D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.371108 14 H s 132 -7.209840 5 C py
72 -5.788305 3 C s 162 -5.747652 6 C pz
133 5.633498 5 C pz 220 4.536783 8 C pz
103 4.427393 4 C py 333 -3.759916 13 H s
43 3.374653 2 C s 393 -3.068770 19 H s
Vector 73 Occ=0.000000D+00 E= 1.638842D-01
MO Center= 4.7D-01, -2.2D-01, 2.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.994807 2 C s 72 -14.093920 3 C s
159 -13.296916 6 C s 75 -10.757180 3 C pz
101 9.538403 4 C s 130 5.621143 5 C s
133 -5.138274 5 C pz 74 -4.482592 3 C py
307 4.395809 11 C pz 219 -4.149156 8 C py
Vector 74 Occ=0.000000D+00 E= 1.642499D-01
MO Center= -4.3D-01, -1.0D+00, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.358642 3 C s 130 -24.702318 5 C s
104 -11.202874 4 C pz 101 -10.937662 4 C s
74 9.694609 3 C py 43 -9.540776 2 C s
159 8.997349 6 C s 393 -9.014624 19 H s
102 6.982026 4 C px 323 5.581264 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708218D-01
MO Center= 3.5D-01, -5.7D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.938684 3 C s 103 5.197771 4 C py
130 -4.979709 5 C s 43 -4.511166 2 C s
333 -4.362081 13 H s 306 3.871221 11 C py
343 3.495071 14 H s 307 3.356433 11 C pz
132 -3.148756 5 C py 45 2.931925 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809675D-01
MO Center= -4.2D-01, 5.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.837032 2 C s 130 -9.414410 5 C s
72 6.860341 3 C s 75 -6.556135 3 C pz
133 -6.143719 5 C pz 102 5.934858 4 C px
333 5.782985 13 H s 159 -4.970488 6 C s
103 -4.899844 4 C py 104 -4.907226 4 C pz
Vector 77 Occ=0.000000D+00 E= 1.823191D-01
MO Center= 5.0D-01, -1.1D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.576101 5 C s 43 -18.517952 2 C s
104 14.863292 4 C pz 72 -13.814893 3 C s
75 12.172753 3 C pz 159 9.949973 6 C s
132 8.403051 5 C py 73 -7.743519 3 C px
102 -7.632424 4 C px 131 -6.433819 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928455D-01
MO Center= 1.7D-01, 1.8D-01, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.911146 2 C s 72 -17.281750 3 C s
159 -15.201236 6 C s 101 9.098866 4 C s
46 -6.076267 2 C pz 73 5.405711 3 C px
131 5.029790 5 C px 74 -4.637831 3 C py
104 -4.582973 4 C pz 130 4.362928 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977683D-01
MO Center= -8.2D-02, -3.3D-02, 9.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.545966 2 C s 75 -10.640338 3 C pz
130 -10.496944 5 C s 159 -10.527273 6 C s
73 10.188697 3 C px 161 -7.883808 6 C py
131 7.492922 5 C px 306 -6.549998 11 C py
133 -6.473971 5 C pz 104 -5.842895 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023702D-01
MO Center= 2.5D-01, 1.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.302311 3 C s 130 -37.260851 5 C s
104 -16.876387 4 C pz 101 -13.912005 4 C s
74 10.950888 3 C py 159 9.902517 6 C s
102 9.841641 4 C px 43 -8.125632 2 C s
161 6.792571 6 C py 132 -5.671658 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072575D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.756635 3 C s 130 -31.723856 5 C s
133 -14.408260 5 C pz 219 13.581587 8 C py
74 12.679867 3 C py 75 -12.720809 3 C pz
162 10.519956 6 C pz 104 -10.433982 4 C pz
101 -9.999782 4 C s 275 9.344176 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242322D-01
MO Center= -2.7D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.060325 2 C s 159 -16.261701 6 C s
72 -11.839997 3 C s 132 -9.950885 5 C py
219 -8.551193 8 C py 104 -8.328509 4 C pz
46 -7.543423 2 C pz 162 6.182767 6 C pz
101 5.966175 4 C s 102 5.699438 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350288D-01
MO Center= 4.3D-01, -4.3D-01, 2.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.224799 3 C s 219 -12.644020 8 C py
275 -11.606886 10 C s 130 -8.996829 5 C s
73 6.994880 3 C px 220 -5.800777 8 C pz
104 -5.020868 4 C pz 75 -4.857169 3 C pz
213 4.411436 8 C s 217 4.304666 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411200D-01
MO Center= 3.9D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.979565 5 C s 72 47.474017 3 C s
104 -26.209669 4 C pz 75 -24.032076 3 C pz
43 18.859382 2 C s 102 18.374598 4 C px
133 -15.673660 5 C pz 132 -14.042269 5 C py
73 12.678084 3 C px 103 11.444435 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460900D-01
MO Center= 5.7D-02, -8.4D-02, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.314404 3 C s 101 -14.418482 4 C s
130 -14.377148 5 C s 159 13.360702 6 C s
43 -12.398916 2 C s 275 11.099329 10 C s
74 9.859108 3 C py 219 8.508789 8 C py
75 7.547300 3 C pz 104 -7.237277 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519134D-01
MO Center= 4.7D-01, -7.4D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.658670 5 C s 72 22.470772 3 C s
104 -12.480043 4 C pz 75 -11.757710 3 C pz
132 -10.990521 5 C py 73 10.758051 3 C px
219 -10.046810 8 C py 43 9.840428 2 C s
133 -6.838684 5 C pz 306 6.809405 11 C py
Vector 87 Occ=0.000000D+00 E= 2.577403D-01
MO Center= 2.3D-01, 2.6D-01, 7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.117038 3 C s 130 -19.018757 5 C s
104 -11.966578 4 C pz 219 10.668857 8 C py
306 -8.525678 11 C py 101 -7.653614 4 C s
74 7.496938 3 C py 393 -5.890286 19 H s
102 4.933839 4 C px 73 4.761785 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617300D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.082387 2 C s 72 -44.243530 3 C s
159 -40.936430 6 C s 101 25.751396 4 C s
75 -20.575189 3 C pz 74 -16.211236 3 C py
161 -14.958065 6 C py 73 12.623069 3 C px
162 -10.723188 6 C pz 130 10.569011 5 C s
Vector 89 Occ=0.000000D+00 E= 2.670992D-01
MO Center= -3.4D-01, 1.1D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.489627 2 C s 159 -38.539631 6 C s
72 -25.184463 3 C s 75 -25.094237 3 C pz
101 22.031519 4 C s 132 -18.232775 5 C py
73 14.724178 3 C px 275 10.799001 10 C s
104 -9.801347 4 C pz 74 -9.166539 3 C py
Vector 90 Occ=0.000000D+00 E= 2.723264D-01
MO Center= -2.9D-01, 5.7D-01, 7.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.482346 3 C s 130 -15.362703 5 C s
43 -10.566459 2 C s 101 -7.711377 4 C s
159 7.521400 6 C s 275 7.488887 10 C s
133 -7.269125 5 C pz 307 7.075350 11 C pz
162 7.018732 6 C pz 74 5.668554 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771127D-01
MO Center= 7.5D-01, 7.1D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.619258 2 C s 159 -29.650158 6 C s
75 -22.945285 3 C pz 133 -16.261381 5 C pz
73 14.024513 3 C px 101 13.576394 4 C s
130 -13.285134 5 C s 104 -11.585048 4 C pz
131 10.148428 5 C px 72 -8.776004 3 C s
Vector 92 Occ=0.000000D+00 E= 2.872717D-01
MO Center= -1.7D-02, -2.8D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.750642 3 C s 130 -24.867169 5 C s
275 -17.650686 10 C s 104 -13.929633 4 C pz
219 -10.128910 8 C py 102 8.791464 4 C px
132 -7.990347 5 C py 75 -7.154261 3 C pz
133 -6.470770 5 C pz 307 6.208958 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901738D-01
MO Center= -1.8D-01, 3.5D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.020653 2 C s 130 -19.352955 5 C s
75 -15.007675 3 C pz 72 13.563859 3 C s
275 -13.357353 10 C s 132 -12.290620 5 C py
104 -11.844131 4 C pz 159 -10.489413 6 C s
73 9.222618 3 C px 102 7.480786 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935644D-01
MO Center= 1.4D-02, 7.4D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.518511 3 C pz 307 10.333861 11 C pz
219 -10.247977 8 C py 220 -10.297000 8 C pz
72 10.164403 3 C s 130 -8.732030 5 C s
133 -7.607707 5 C pz 73 6.084074 3 C px
162 5.942478 6 C pz 104 -5.720867 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045545D-01
MO Center= -4.6D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.257829 5 C s 43 -28.389555 2 C s
72 -26.562223 3 C s 104 25.593796 4 C pz
75 22.718983 3 C pz 132 21.366639 5 C py
159 16.688849 6 C s 102 -16.303926 4 C px
73 -13.577820 3 C px 46 9.592238 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135820D-01
MO Center= -3.1D-01, -1.3D+00, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.237395 3 C s 130 -12.056739 5 C s
43 -11.872430 2 C s 159 9.993347 6 C s
101 -8.423713 4 C s 74 7.249802 3 C py
275 5.616049 10 C s 161 4.925553 6 C py
160 -3.759913 6 C px 213 -3.713231 8 C s
Vector 97 Occ=0.000000D+00 E= 3.230957D-01
MO Center= -4.9D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.936349 3 C s 130 -32.303393 5 C s
43 -21.804608 2 C s 159 20.195406 6 C s
101 -17.489258 4 C s 104 -14.638840 4 C pz
74 13.317329 3 C py 161 9.888649 6 C py
102 9.331311 4 C px 219 -6.578583 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291378D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.612476 3 C s 130 -32.207697 5 C s
43 17.648440 2 C s 104 -15.716206 4 C pz
75 -13.467570 3 C pz 133 -13.470907 5 C pz
74 12.554321 3 C py 102 9.887701 4 C px
73 8.277755 3 C px 131 8.001860 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388664D-01
MO Center= 4.0D-01, -5.9D-03, 9.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.139603 5 C s 72 -8.245395 3 C s
246 -6.021569 9 O s 132 5.802495 5 C py
161 -5.744563 6 C py 104 5.683778 4 C pz
343 -5.363915 14 H s 101 5.303555 4 C s
219 5.145541 8 C py 126 5.102340 5 C s
Vector 100 Occ=0.000000D+00 E= 3.486868D-01
MO Center= 4.3D-01, -3.8D-01, -7.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.256041 2 C s 159 -16.942116 6 C s
72 -16.642558 3 C s 74 -13.542511 3 C py
219 -11.669497 8 C py 101 10.506228 4 C s
132 -10.517435 5 C py 306 9.710950 11 C py
75 -6.252952 3 C pz 103 5.732920 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575033D-01
MO Center= 6.1D-01, -2.5D-01, -5.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.256797 2 C s 72 -20.862934 3 C s
159 -18.200355 6 C s 75 -11.637404 3 C pz
103 -11.453619 4 C py 101 10.888325 4 C s
161 -10.193371 6 C py 246 -8.329066 9 O s
130 7.918457 5 C s 73 7.456372 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596231D-01
MO Center= -4.3D-01, 7.7D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.778159 3 C s 130 -22.706530 5 C s
159 21.624886 6 C s 43 -18.990549 2 C s
74 18.196740 3 C py 101 -15.943067 4 C s
306 -10.398904 11 C py 104 -8.196897 4 C pz
275 7.761909 10 C s 393 -6.547705 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634267D-01
MO Center= 1.2D-01, 1.7D-03, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.930605 2 C s 130 -12.276259 5 C s
104 -9.512993 4 C pz 132 -7.991007 5 C py
159 -7.741424 6 C s 75 -7.456408 3 C pz
102 6.221341 4 C px 72 5.737222 3 C s
103 5.382820 4 C py 188 -4.752427 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662559D-01
MO Center= -4.2D-02, 1.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.736131 2 C s 159 -20.344938 6 C s
75 -12.418697 3 C pz 162 -9.863590 6 C pz
104 -9.482534 4 C pz 72 -9.063928 3 C s
101 8.162908 4 C s 130 -8.121989 5 C s
73 7.804177 3 C px 161 -7.814889 6 C py
Vector 105 Occ=0.000000D+00 E= 3.809810D-01
MO Center= 9.5D-02, 1.2D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.851143 5 C s 72 21.535129 3 C s
43 10.556041 2 C s 104 -8.909431 4 C pz
132 -8.205366 5 C py 74 7.825390 3 C py
75 -7.538842 3 C pz 188 7.168271 7 O s
14 -5.965059 1 O s 102 5.961894 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864163D-01
MO Center= -2.8D-01, 2.3D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.466533 3 C s 130 -10.861611 5 C s
104 -5.743224 4 C pz 68 4.901184 3 C s
103 4.198213 4 C py 75 -3.708024 3 C pz
102 3.616473 4 C px 300 -3.436195 11 C s
275 -3.003439 10 C s 97 2.944358 4 C s
Vector 107 Occ=0.000000D+00 E= 3.925224D-01
MO Center= 3.1D-01, -3.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.706299 3 C s 159 23.182196 6 C s
43 -22.859609 2 C s 101 -16.099327 4 C s
130 -14.433923 5 C s 74 13.519583 3 C py
219 9.361741 8 C py 275 9.382786 10 C s
75 8.447725 3 C pz 306 -6.965843 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291435D-01
MO Center= -2.3D-01, -5.3D-01, 5.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.910288 5 C s 72 -12.168848 3 C s
75 11.906950 3 C pz 43 -10.614678 2 C s
104 8.185210 4 C pz 159 8.098874 6 C s
73 -7.280995 3 C px 133 6.619960 5 C pz
300 6.317158 11 C s 102 -5.350759 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382767D-01
MO Center= -2.1D-02, -7.9D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.048945 2 C s 159 -8.031577 6 C s
72 -6.597214 3 C s 75 -4.901456 3 C pz
306 -4.690928 11 C py 39 -4.615110 2 C s
300 4.419375 11 C s 219 3.792001 8 C py
188 3.723143 7 O s 101 3.540813 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478839D-01
MO Center= 3.1D-01, -2.3D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.730118 2 C s 159 -27.939019 6 C s
75 -20.761344 3 C pz 101 15.034887 4 C s
72 -13.465028 3 C s 73 12.279358 3 C px
74 -10.215716 3 C py 188 8.759840 7 O s
132 -8.603267 5 C py 133 -8.247658 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606461D-01
MO Center= 4.1D-02, 1.2D+00, 3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.016121 5 C s 72 -11.996691 3 C s
75 7.471871 3 C pz 104 5.766590 4 C pz
132 4.640037 5 C py 213 4.569178 8 C s
73 -4.480051 3 C px 14 -4.438611 1 O s
219 -4.309198 8 C py 43 -4.285914 2 C s
Vector 112 Occ=0.000000D+00 E= 4.662891D-01
MO Center= 7.9D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.486741 2 C s 300 6.803976 11 C s
159 -6.113189 6 C s 188 5.457075 7 O s
155 -5.388349 6 C s 97 -4.567956 4 C s
162 4.570396 6 C pz 213 -4.118225 8 C s
130 -3.715778 5 C s 75 -3.364711 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803409D-01
MO Center= -5.1D-01, 9.7D-01, 7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.813745 3 C s 43 -15.849026 2 C s
159 13.092397 6 C s 130 -10.460559 5 C s
39 -7.484176 2 C s 101 -7.157191 4 C s
14 5.430314 1 O s 126 5.289304 5 C s
188 -5.015382 7 O s 74 4.979964 3 C py
Vector 114 Occ=0.000000D+00 E= 4.841794D-01
MO Center= 1.3D-01, 6.1D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.630398 2 C s 219 -4.302611 8 C py
300 4.233867 11 C s 126 4.063394 5 C s
75 -3.989674 3 C pz 97 -4.004950 4 C s
159 -3.686564 6 C s 271 -3.293880 10 C s
101 3.138112 4 C s 275 -3.128469 10 C s
Vector 115 Occ=0.000000D+00 E= 5.045095D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.622728 4 C s 75 12.459109 3 C pz
130 12.022697 5 C s 43 -9.788122 2 C s
126 -8.247869 5 C s 159 8.224400 6 C s
73 -7.885238 3 C px 132 7.313747 5 C py
300 6.978956 11 C s 72 -5.943143 3 C s
center of mass
--------------
x = 0.06298825 y = 0.06886564 z = 0.08851455
moments of inertia (a.u.)
------------------
2949.742525029429 383.704013434727 677.377641077535
383.704013434727 1630.455611655666 -892.552484093991
677.377641077535 -892.552484093991 2143.251782296240
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.628498 -2.698246 -2.698246 6.024990
1 0 1 0 -0.867154 -0.665936 -0.665936 0.464718
1 0 0 1 -1.522812 -1.921111 -1.921111 2.319410
2 2 0 0 -47.752494 -136.288039 -136.288039 224.823584
2 1 1 0 5.493018 98.784115 98.784115 -192.075213
2 1 0 1 -1.852260 181.325803 181.325803 -364.503865
2 0 2 0 -51.896842 -500.178010 -500.178010 948.459177
2 0 1 1 -6.291464 -239.211307 -239.211307 472.131151
2 0 0 2 -46.112492 -355.338447 -355.338447 664.564402
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.530153 5.172570 4.740423 0.000009 0.000004 0.000005
2 C -2.312261 2.942053 4.271595 0.000017 -0.000017 0.000008
3 C -0.986294 1.898136 2.057895 -0.000150 0.000007 -0.000100
4 C 0.161092 3.479717 0.281349 -0.000022 0.000022 -0.000029
5 C 1.399035 2.419647 -1.754174 0.000098 -0.000009 0.000079
6 C 1.529927 -0.200329 -2.076421 -0.000637 0.000017 -0.000384
7 O 2.846247 -1.230526 -4.047734 0.000048 0.000014 0.000001
8 C 0.338610 -1.809753 -0.330112 0.001780 -0.000026 0.000397
9 O 0.332808 -4.385434 -0.382699 -0.003118 0.000045 -0.000387
10 C 0.479801 -5.747552 -2.716763 0.001502 -0.000031 0.000114
11 C -0.885775 -0.710883 1.721666 0.000458 -0.000023 0.000288
12 H -3.140834 1.505265 5.549998 -0.000015 0.000007 -0.000002
13 H 0.072637 5.503225 0.532832 -0.000015 -0.000001 -0.000001
14 H 2.324474 3.617511 -3.134771 0.000028 -0.000010 0.000010
15 H 3.531272 0.105463 -5.073325 -0.000093 0.000006 -0.000052
16 H 0.020994 -7.688136 -2.227628 0.000210 -0.000036 0.000053
17 H 2.358921 -5.656823 -3.536498 -0.000055 0.000167 -0.000103
18 H -0.901367 -5.037141 -4.071754 -0.000119 -0.000135 0.000055
19 H -1.777138 -1.963738 3.070417 0.000073 -0.000001 0.000048
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.35 |
----------------------------------------
| WALL | 0.01 | 15.40 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 45 -535.49140757 -1.6D-06 0.00082 0.00013 0.00260 0.00947 2676.3
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 1.21163 0.00000
2 Stretch 2 3 1.47302 0.00000
3 Stretch 2 12 1.10814 0.00000
4 Stretch 3 4 1.39747 -0.00000
5 Stretch 3 11 1.39307 -0.00000
6 Stretch 4 5 1.37989 -0.00000
7 Stretch 4 13 1.08005 -0.00000
8 Stretch 5 6 1.39860 0.00000
9 Stretch 5 14 1.08415 0.00000
10 Stretch 6 7 1.36770 0.00001
11 Stretch 6 8 1.40597 0.00000
12 Stretch 7 15 0.96217 -0.00000
13 Stretch 8 9 1.36328 -0.00000
14 Stretch 8 11 1.39169 0.00001
15 Stretch 9 10 1.43219 -0.00000
16 Stretch 10 16 1.08651 -0.00000
17 Stretch 10 17 1.08595 -0.00000
18 Stretch 10 18 1.09071 -0.00000
19 Stretch 11 19 1.08233 0.00000
20 Bend 1 2 3 124.99531 -0.00000
21 Bend 1 2 12 120.38055 -0.00000
22 Bend 2 3 4 121.15507 0.00000
23 Bend 2 3 11 119.43517 -0.00000
24 Bend 3 2 12 114.62413 0.00001
25 Bend 3 4 5 119.20463 -0.00001
26 Bend 3 4 13 119.47499 -0.00000
27 Bend 3 11 8 122.10873 0.00001
28 Bend 3 11 19 120.41221 -0.00000
29 Bend 4 3 11 119.40883 0.00000
30 Bend 4 5 6 121.44521 0.00001
31 Bend 4 5 14 120.18466 0.00000
32 Bend 5 4 13 121.31924 0.00001
33 Bend 5 6 7 120.88687 -0.00002
34 Bend 5 6 8 119.87705 -0.00000
35 Bend 6 5 14 118.36340 -0.00001
36 Bend 6 7 15 109.22160 -0.00001
37 Bend 6 8 9 126.38583 0.00006
38 Bend 6 8 11 117.93262 -0.00001
39 Bend 7 6 8 119.22426 0.00002
40 Bend 8 9 10 121.37674 0.00007
41 Bend 8 11 19 117.47892 -0.00000
42 Bend 9 8 11 115.63421 -0.00005
43 Bend 9 10 16 104.95700 -0.00002
44 Bend 9 10 17 111.83744 -0.00000
45 Bend 9 10 18 110.92131 0.00002
46 Bend 16 10 17 109.97239 -0.00000
47 Bend 16 10 18 109.42888 0.00001
48 Bend 17 10 18 109.61887 -0.00001
49 Torsion 1 2 3 4 0.16203 0.00000
50 Torsion 1 2 3 11 -179.48607 -0.00001
51 Torsion 2 3 4 5 179.52533 -0.00001
52 Torsion 2 3 4 13 -0.09283 -0.00001
53 Torsion 2 3 11 8 -179.98226 -0.00000
54 Torsion 2 3 11 19 0.15812 -0.00000
55 Torsion 3 4 5 6 -0.00855 0.00002
56 Torsion 3 4 5 14 -179.04937 -0.00001
57 Torsion 3 11 8 6 0.91947 0.00000
58 Torsion 3 11 8 9 178.57794 0.00007
59 Torsion 4 3 2 12 -179.81128 0.00000
60 Torsion 4 3 11 8 0.36344 -0.00002
61 Torsion 4 3 11 19 -179.49618 -0.00002
62 Torsion 4 5 6 7 -177.42199 -0.00006
63 Torsion 4 5 6 8 1.31768 -0.00004
64 Torsion 5 4 3 11 -0.82648 0.00001
65 Torsion 5 6 7 15 -1.76539 -0.00004
66 Torsion 5 6 8 9 -179.11393 -0.00005
67 Torsion 5 6 8 11 -1.73642 0.00003
68 Torsion 6 5 4 13 179.60232 0.00002
69 Torsion 6 8 9 10 -30.00632 0.00082
70 Torsion 6 8 11 19 -179.21699 -0.00000
71 Torsion 7 6 5 14 1.63579 -0.00003
72 Torsion 7 6 8 9 -0.35327 -0.00003
73 Torsion 7 6 8 11 177.02424 0.00005
74 Torsion 8 6 5 14 -179.62455 -0.00001
75 Torsion 8 6 7 15 179.48682 -0.00006
76 Torsion 8 9 10 16 -167.80148 -0.00022
77 Torsion 8 9 10 17 72.99396 -0.00020
78 Torsion 8 9 10 18 -49.71982 -0.00021
79 Torsion 9 8 11 19 -1.55852 0.00007
80 Torsion 10 9 8 11 152.56355 0.00074
81 Torsion 11 3 2 12 0.54062 -0.00001
82 Torsion 11 3 4 13 179.55536 0.00001
83 Torsion 13 4 5 14 0.56150 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 3.9D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29589E-07
Largest S eigenvalue : 8.45117E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.30D-07 1.60D-06 3.55D-06 6.04D-06 8.45D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2354.8
Time prior to 1st pass: 2354.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4913969220 -1.12D+03 4.77D-05 6.85D-05 2359.8
d= 0,ls=0.0,diis 2 -535.4914091873 -1.23D-05 3.25D-06 5.29D-07 2364.7
d= 0,ls=0.0,diis 3 -535.4914093043 -1.17D-07 9.72D-07 1.22D-07 2369.7
Total DFT energy = -535.491409304285
One electron energy = -1881.106237111741
Coulomb energy = 836.466985364838
Exchange-Corr. energy = -72.238184871037
Nuclear repulsion energy = 581.386027313655
Numeric. integr. density = 79.999990998777
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019335D+01
MO Center= -2.8D-01, 1.3D+00, 7.1D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.437208 3 C s 88 -0.355976 4 C s
60 0.350124 3 C s 89 -0.285122 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097668D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467158 7 O s 184 0.320021 7 O s
238 0.182184 9 O s 176 -0.158532 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070938D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469876 9 O s 242 0.325530 9 O s
180 -0.200519 7 O s 184 -0.163011 7 O s
213 0.158547 8 C s 234 -0.158670 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046840D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483225 1 O s 10 0.315301 1 O s
35 0.215132 2 C s 2 -0.164866 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780841D-01
MO Center= 8.5D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221790 3 C s 296 0.216802 11 C s
93 0.209639 4 C s 122 0.198397 5 C s
151 0.173773 6 C s 209 0.172651 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804339D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.259952 8 C s 93 0.236866 4 C s
122 0.203083 5 C s 267 0.192400 10 C s
296 -0.178019 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784053D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270937 3 C s 151 -0.249923 6 C s
122 -0.209946 5 C s 296 0.175384 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111270D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332630 10 C s 93 -0.170159 4 C s
151 0.156720 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672394D-01
MO Center= 7.0D-02, -7.6D-02, 1.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218241 11 C s 35 0.201512 2 C s
151 0.174434 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445823D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229570 4 C s 35 -0.188944 2 C s
122 -0.188164 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805168D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223983 2 C s 209 0.171854 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745890D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194170 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343054D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121576 9 O py 38 0.120314 2 C pz
321 0.111026 12 H s 96 -0.109486 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088050D-01
MO Center= -1.3D-02, -5.1D-01, 6.4D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163278 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911667D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192409 3 C s 130 -0.154836 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815148D-01
MO Center= 3.5D-01, -2.1D+00, -9.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181228 9 O px 268 0.180163 10 C px
243 0.156696 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594868D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139239 6 C s 299 0.137963 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.502150D-01
MO Center= -1.2D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127029 7 O py 8 0.119222 1 O py
298 0.119658 11 C py 10 0.115560 1 O s
391 -0.115541 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449634D-01
MO Center= 4.8D-02, -7.3D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.139930 10 C py 268 0.127516 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342903D-01
MO Center= 4.7D-01, -3.5D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192399 7 O px 185 0.168223 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216433D-01
MO Center= -7.9D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190904 1 O py 72 -0.178515 3 C s
182 -0.163939 7 O py
Vector 32 Occ=2.000000D+00 E=-4.066056D-01
MO Center= -7.1D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219210 1 O px 36 0.188352 2 C px
11 0.182052 1 O px
Vector 33 Occ=2.000000D+00 E=-3.958063D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194336 7 O py 186 0.160106 7 O py
96 -0.150964 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857733D-01
MO Center= 7.4D-03, 2.2D-01, 1.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183231 4 C py 66 -0.154136 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702704D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146327 7 O px 185 0.135945 7 O px
239 -0.131928 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437795D-01
MO Center= 1.2D-01, -6.1D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188067 9 O pz 245 0.174363 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.263829D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252909 9 O px 243 0.239065 9 O px
235 0.174194 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661428D-01
MO Center= 7.4D-02, 4.8D-01, 8.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188925 5 C px 297 -0.178685 11 C px
127 0.167382 5 C px 301 -0.156336 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620402D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325196 1 O pz 13 0.302906 1 O pz
5 0.225167 1 O pz 43 0.204850 2 C s
7 -0.179658 1 O px 11 -0.167472 1 O px
322 -0.164570 12 H s
Vector 40 Occ=2.000000D+00 E=-2.359572D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207341 9 O px 243 0.203594 9 O px
210 -0.162189 8 C px 214 -0.157500 8 C px
Vector 41 Occ=0.000000D+00 E=-6.741787D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274281 2 C px 156 0.208447 6 C px
11 -0.201574 1 O px 36 0.202357 2 C px
102 -0.188219 4 C px 7 -0.186175 1 O px
73 0.184909 3 C px 42 0.167107 2 C pz
152 0.156412 6 C px 158 0.153610 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.009170D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.532514 8 C py 305 -0.477228 11 C px
275 0.470583 10 C s 131 -0.428206 5 C px
220 0.427888 8 C pz 102 0.340343 4 C px
218 0.341839 8 C px 307 -0.315429 11 C pz
133 -0.303146 5 C pz 127 -0.280313 5 C px
Vector 43 Occ=0.000000D+00 E=-2.471854D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718470 14 H s 275 -1.548341 10 C s
43 -1.090190 2 C s 353 1.088866 15 H s
133 1.072680 5 C pz 75 0.907856 3 C pz
131 -0.779757 5 C px 219 -0.693715 8 C py
383 0.572777 18 H s 132 -0.567753 5 C py
Vector 44 Occ=0.000000D+00 E=-3.147665D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.214874 10 C s 43 1.838735 2 C s
393 -1.614161 19 H s 383 -1.488178 18 H s
130 -1.381299 5 C s 363 -1.386728 16 H s
343 1.123010 14 H s 75 -1.074675 3 C pz
306 -1.051825 11 C py 307 1.048111 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.502081D-03
MO Center= -3.4D-01, 5.7D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.512848 3 C s 343 -2.392746 14 H s
43 2.347196 2 C s 133 -2.061818 5 C pz
393 -1.996662 19 H s 323 -1.955876 12 H s
75 -1.692533 3 C pz 130 -1.419109 5 C s
306 -1.376041 11 C py 131 1.354968 5 C px
Vector 46 Occ=0.000000D+00 E= 1.491050D-02
MO Center= -6.5D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.253870 5 C s 275 2.226893 10 C s
333 -2.209028 13 H s 393 2.089823 19 H s
43 -1.897210 2 C s 343 -1.676291 14 H s
72 -1.625457 3 C s 306 1.563275 11 C py
103 1.476133 4 C py 383 -1.243413 18 H s
Vector 47 Occ=0.000000D+00 E= 2.315161D-02
MO Center= -1.4D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.499159 3 C s 130 -2.409341 5 C s
383 -2.381845 18 H s 363 2.178242 16 H s
275 -1.729581 10 C s 373 1.539814 17 H s
219 -1.224809 8 C py 75 -1.155904 3 C pz
102 0.955601 4 C px 104 -0.899160 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.731315D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.534450 3 C s 130 -5.321425 5 C s
323 2.874191 12 H s 104 -2.466298 4 C pz
43 -2.439810 2 C s 101 -2.187068 4 C s
162 1.825374 6 C pz 393 -1.797087 19 H s
74 1.420947 3 C py 159 1.402342 6 C s
Vector 49 Occ=0.000000D+00 E= 2.924345D-02
MO Center= 1.6D-01, -8.9D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.081029 5 C s 43 2.990408 2 C s
363 2.959418 16 H s 333 -2.717063 13 H s
103 2.695033 4 C py 275 2.611723 10 C s
159 -2.332464 6 C s 277 1.915339 10 C py
393 1.830961 19 H s 373 -1.782566 17 H s
Vector 50 Occ=0.000000D+00 E= 3.752625D-02
MO Center= -5.7D-02, -6.5D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.218771 2 C s 159 -2.402896 6 C s
383 2.361593 18 H s 75 -2.035395 3 C pz
373 -1.985561 17 H s 333 -1.769826 13 H s
72 -1.548802 3 C s 101 1.482675 4 C s
132 -1.256440 5 C py 103 1.239350 4 C py
Vector 51 Occ=0.000000D+00 E= 4.843777D-02
MO Center= -8.3D-02, -2.3D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.093025 3 C s 343 -3.587976 14 H s
393 -3.444351 19 H s 130 -3.276685 5 C s
363 3.184449 16 H s 373 -2.773086 17 H s
333 2.709738 13 H s 133 -2.453529 5 C pz
307 2.105531 11 C pz 103 -2.019953 4 C py
Vector 52 Occ=0.000000D+00 E= 5.665182D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.088551 14 H s 333 -4.233938 13 H s
132 -3.702233 5 C py 219 -3.013504 8 C py
101 2.728137 4 C s 103 2.718985 4 C py
393 -2.704603 19 H s 323 2.651465 12 H s
74 -2.213102 3 C py 353 -2.163203 15 H s
Vector 53 Occ=0.000000D+00 E= 6.017089D-02
MO Center= -4.4D-03, 3.6D-01, 9.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.878225 3 C s 130 -4.558577 5 C s
343 3.209204 14 H s 393 -2.973585 19 H s
333 -2.405005 13 H s 104 -2.373902 4 C pz
323 2.234557 12 H s 73 2.152113 3 C px
103 2.021305 4 C py 373 2.023652 17 H s
Vector 54 Occ=0.000000D+00 E= 6.680235D-02
MO Center= 5.3D-01, -6.3D-02, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.226659 3 C s 43 -8.107541 2 C s
130 -6.149370 5 C s 101 -5.787372 4 C s
159 5.718619 6 C s 74 3.607532 3 C py
161 2.418888 6 C py 275 2.237156 10 C s
73 -1.979577 3 C px 46 1.839152 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.115171D-02
MO Center= -8.3D-01, 4.7D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.637895 3 C s 130 -8.520297 5 C s
101 -3.545755 4 C s 43 -3.280405 2 C s
104 -2.859534 4 C pz 75 -2.749508 3 C pz
159 2.444753 6 C s 307 2.383524 11 C pz
393 -2.335895 19 H s 102 2.241553 4 C px
Vector 56 Occ=0.000000D+00 E= 8.435832D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.945177 2 C s 75 -10.887803 3 C pz
159 -9.355725 6 C s 133 -8.492556 5 C pz
73 6.904037 3 C px 101 6.066957 4 C s
343 -5.638700 14 H s 131 5.499323 5 C px
130 -4.964784 5 C s 161 -4.390260 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663799D-02
MO Center= -5.2D-02, 9.8D-01, 4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.006005 2 C s 159 -9.020887 6 C s
101 6.566234 4 C s 75 -5.653492 3 C pz
72 -4.740060 3 C s 74 -3.996135 3 C py
132 -3.916087 5 C py 333 -3.930888 13 H s
133 -3.557070 5 C pz 73 3.039843 3 C px
Vector 58 Occ=0.000000D+00 E= 9.589790D-02
MO Center= -2.6D-01, -8.8D-01, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.912140 2 C s 219 6.669119 8 C py
306 -4.313885 11 C py 275 4.017865 10 C s
75 -3.763865 3 C pz 373 3.567299 17 H s
133 -3.460829 5 C pz 383 -3.225446 18 H s
393 -3.223258 19 H s 130 -2.970582 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010497D-01
MO Center= 3.6D-01, -4.1D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.474621 2 C s 219 5.132580 8 C py
159 -3.268939 6 C s 306 -2.980132 11 C py
275 2.964038 10 C s 131 2.882434 5 C px
160 -2.830367 6 C px 343 -2.812060 14 H s
133 -2.502560 5 C pz 75 -2.257397 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054412D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.134212 2 C s 75 -9.500476 3 C pz
159 -9.178203 6 C s 133 -7.444410 5 C pz
275 -7.425426 10 C s 393 -6.517311 19 H s
130 -6.163270 5 C s 73 5.729834 3 C px
162 5.173733 6 C pz 101 5.099324 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122928D-01
MO Center= 5.8D-01, 1.1D+00, -7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.944923 2 C s 72 -13.701930 3 C s
159 -12.570652 6 C s 132 -6.246776 5 C py
343 5.807720 14 H s 101 5.480517 4 C s
46 -4.687843 2 C pz 75 -4.527756 3 C pz
74 -4.310113 3 C py 161 -4.032606 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142603D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.787916 3 C s 275 8.820650 10 C s
307 6.278951 11 C pz 393 -6.248120 19 H s
130 -5.428224 5 C s 306 -4.804930 11 C py
305 -4.408629 11 C px 323 -3.763190 12 H s
75 -3.446778 3 C pz 74 2.974985 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188607D-01
MO Center= 4.0D-01, 5.9D-01, -6.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.296116 3 C s 130 -10.499570 5 C s
159 7.536711 6 C s 275 6.660654 10 C s
43 -6.285314 2 C s 101 -5.797550 4 C s
74 5.623639 3 C py 104 -3.923070 4 C pz
103 3.515095 4 C py 343 -3.368487 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260657D-01
MO Center= 1.7D-02, -1.8D+00, -5.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.891654 3 C s 130 -14.552212 5 C s
43 -14.290979 2 C s 275 -12.417635 10 C s
159 11.853609 6 C s 219 -8.481502 8 C py
101 -7.198706 4 C s 162 5.807119 6 C pz
74 5.580600 3 C py 307 4.972851 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280318D-01
MO Center= -3.0D-01, -8.6D-01, -3.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.102753 2 C s 159 -9.684198 6 C s
72 -7.120292 3 C s 101 5.323349 4 C s
275 -5.342642 10 C s 75 -4.722716 3 C pz
219 4.452568 8 C py 73 4.219669 3 C px
306 -4.188000 11 C py 161 -3.893002 6 C py
Vector 66 Occ=0.000000D+00 E= 1.315123D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.607910 3 C s 130 -6.410196 5 C s
43 4.731140 2 C s 323 -3.968137 12 H s
104 -3.779717 4 C pz 363 3.422114 16 H s
219 3.343006 8 C py 74 3.224594 3 C py
277 2.864026 10 C py 131 2.681468 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395867D-01
MO Center= -5.8D-02, -8.7D-01, 6.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.246365 16 H s 277 3.960442 10 C py
373 -3.454639 17 H s 275 2.941219 10 C s
305 -2.458853 11 C px 43 -2.445680 2 C s
306 2.330034 11 C py 72 2.133163 3 C s
162 2.095875 6 C pz 74 -1.970455 3 C py
Vector 68 Occ=0.000000D+00 E= 1.405809D-01
MO Center= -5.4D-01, -5.0D-01, 4.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.698056 3 C s 43 -13.200752 2 C s
159 11.791689 6 C s 101 -7.373471 4 C s
74 6.703116 3 C py 130 -6.360478 5 C s
75 5.558180 3 C pz 46 5.291009 2 C pz
161 4.305599 6 C py 220 4.249428 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.454852D-01
MO Center= -5.1D-01, 3.2D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.051762 2 C s 159 -10.464519 6 C s
132 -8.337354 5 C py 73 7.818319 3 C px
104 -7.572169 4 C pz 75 -7.279665 3 C pz
130 -7.181928 5 C s 46 -6.823801 2 C pz
323 6.129526 12 H s 393 -6.098846 19 H s
Vector 70 Occ=0.000000D+00 E= 1.492131D-01
MO Center= -2.9D-01, 2.2D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.794270 3 C s 130 -6.812753 5 C s
104 -5.614243 4 C pz 275 -5.032112 10 C s
323 4.939546 12 H s 103 -4.622724 4 C py
101 -4.526240 4 C s 159 4.375417 6 C s
102 4.261583 4 C px 393 -3.843225 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504562D-01
MO Center= 4.8D-01, 1.3D+00, -5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.432973 2 C s 159 -9.618901 6 C s
103 8.953063 4 C py 333 -8.705243 13 H s
132 -8.634385 5 C py 75 -7.919239 3 C pz
101 7.625014 4 C s 130 -6.588356 5 C s
102 5.857766 4 C px 343 5.690979 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601286D-01
MO Center= 4.2D-02, 5.3D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.351842 14 H s 132 -7.200664 5 C py
72 -6.305891 3 C s 162 -5.793121 6 C pz
133 5.622169 5 C pz 220 4.468941 8 C pz
103 4.421865 4 C py 333 -3.776123 13 H s
43 3.666664 2 C s 159 -3.046826 6 C s
Vector 73 Occ=0.000000D+00 E= 1.639436D-01
MO Center= 5.1D-01, -1.5D-02, 7.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.644375 3 C s 43 -17.593335 2 C s
159 14.794940 6 C s 101 -11.395442 4 C s
75 10.102283 3 C pz 130 -9.942091 5 C s
74 6.175940 3 C py 133 4.626771 5 C pz
219 4.332457 8 C py 161 3.925320 6 C py
Vector 74 Occ=0.000000D+00 E= 1.642097D-01
MO Center= -4.9D-01, -1.2D+00, 5.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.155348 3 C s 130 -23.281106 5 C s
104 -10.799301 4 C pz 393 -9.604022 19 H s
101 -9.003384 4 C s 74 8.707277 3 C py
102 7.316937 4 C px 43 -6.441466 2 C s
159 6.426701 6 C s 307 6.029025 11 C pz
Vector 75 Occ=0.000000D+00 E= 1.708579D-01
MO Center= 3.6D-01, -5.7D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.652502 3 C s 103 5.198972 4 C py
130 -4.754682 5 C s 43 -4.536164 2 C s
333 -4.384882 13 H s 306 3.879001 11 C py
343 3.533033 14 H s 307 3.347771 11 C pz
132 -3.138031 5 C py 45 2.934851 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809337D-01
MO Center= -4.4D-01, 5.4D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.151738 2 C s 130 -9.711549 5 C s
72 7.025367 3 C s 75 -6.760860 3 C pz
133 -6.188061 5 C pz 102 6.064889 4 C px
333 5.715224 13 H s 104 -5.154308 4 C pz
159 -5.156051 6 C s 103 -4.811787 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824644D-01
MO Center= 5.2D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.424094 5 C s 43 -18.201854 2 C s
104 14.805037 4 C pz 72 -13.753758 3 C s
75 11.974435 3 C pz 159 9.781663 6 C s
132 8.420572 5 C py 73 -7.736399 3 C px
102 -7.502162 4 C px 131 -6.437268 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928023D-01
MO Center= 1.8D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.841241 2 C s 72 -17.026591 3 C s
159 -15.140518 6 C s 101 9.028354 4 C s
46 -6.032692 2 C pz 73 5.435459 3 C px
131 5.065298 5 C px 104 -4.617603 4 C pz
74 -4.541384 3 C py 130 4.249190 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977760D-01
MO Center= -8.5D-02, -1.4D-02, 9.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.629090 2 C s 75 -10.610032 3 C pz
159 -10.656751 6 C s 73 10.137884 3 C px
130 -9.969026 5 C s 161 -8.026718 6 C py
131 7.446371 5 C px 306 -6.621855 11 C py
133 -6.433473 5 C pz 104 -5.575579 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024669D-01
MO Center= 2.5D-01, 9.2D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.617835 3 C s 130 -37.799647 5 C s
104 -17.084413 4 C pz 101 -13.921664 4 C s
74 11.144256 3 C py 102 9.964293 4 C px
159 9.737145 6 C s 43 -7.752633 2 C s
161 6.650157 6 C py 75 -5.861237 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072716D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.425719 3 C s 130 -31.522638 5 C s
133 -14.382038 5 C pz 219 13.550113 8 C py
75 -12.703654 3 C pz 74 12.606411 3 C py
162 10.507126 6 C pz 104 -10.352791 4 C pz
101 -9.897074 4 C s 275 9.344326 10 C s
Vector 82 Occ=0.000000D+00 E= 2.240929D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.216050 2 C s 159 -16.348613 6 C s
72 -11.703663 3 C s 132 -10.028531 5 C py
219 -8.606148 8 C py 104 -8.446051 4 C pz
46 -7.583850 2 C pz 162 6.177965 6 C pz
101 6.019379 4 C s 102 5.764225 4 C px
Vector 83 Occ=0.000000D+00 E= 2.349859D-01
MO Center= 4.3D-01, -4.3D-01, 4.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.272288 3 C s 219 -12.606069 8 C py
275 -11.536266 10 C s 130 -9.014732 5 C s
73 6.971672 3 C px 220 -5.793465 8 C pz
104 -5.020668 4 C pz 75 -4.823049 3 C pz
213 4.413614 8 C s 217 4.310091 8 C s
Vector 84 Occ=0.000000D+00 E= 2.410530D-01
MO Center= 3.6D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.092817 5 C s 72 47.588071 3 C s
104 -26.259539 4 C pz 75 -24.047389 3 C pz
43 18.805578 2 C s 102 18.424191 4 C px
133 -15.687609 5 C pz 132 -14.061953 5 C py
73 12.683294 3 C px 103 11.442949 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461309D-01
MO Center= 5.9D-02, -8.6D-02, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.217394 3 C s 101 -14.404638 4 C s
130 -14.428394 5 C s 159 13.278183 6 C s
43 -12.285541 2 C s 275 11.168876 10 C s
74 9.823473 3 C py 219 8.489212 8 C py
75 7.533189 3 C pz 104 -7.270813 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519644D-01
MO Center= 4.7D-01, -6.5D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.231166 5 C s 72 -21.991404 3 C s
104 12.279537 4 C pz 75 11.753587 3 C pz
132 10.930291 5 C py 73 -10.784072 3 C px
219 10.169136 8 C py 43 -9.906422 2 C s
306 -6.917138 11 C py 133 6.851399 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.576946D-01
MO Center= 2.3D-01, 2.6D-01, 6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.109370 3 C s 130 -18.859433 5 C s
104 -11.815389 4 C pz 219 10.657981 8 C py
306 -8.476162 11 C py 101 -7.690242 4 C s
74 7.516003 3 C py 393 -5.885935 19 H s
102 4.843358 4 C px 275 4.730431 10 C s
Vector 88 Occ=0.000000D+00 E= 2.617017D-01
MO Center= 1.6D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.307007 2 C s 72 -44.245610 3 C s
159 -41.144715 6 C s 101 25.847168 4 C s
75 -20.700672 3 C pz 74 -16.241439 3 C py
161 -15.045364 6 C py 73 12.702283 3 C px
162 -10.652759 6 C pz 130 10.593684 5 C s
Vector 89 Occ=0.000000D+00 E= 2.670921D-01
MO Center= -3.5D-01, 1.1D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.069889 2 C s 159 -38.309387 6 C s
72 -25.165222 3 C s 75 -24.852046 3 C pz
101 21.975175 4 C s 132 -18.182721 5 C py
73 14.594183 3 C px 275 10.758955 10 C s
104 -9.646871 4 C pz 74 -9.150374 3 C py
Vector 90 Occ=0.000000D+00 E= 2.723168D-01
MO Center= -3.0D-01, 5.5D-01, 7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.360798 3 C s 130 -15.081049 5 C s
43 -11.014425 2 C s 101 -7.801368 4 C s
159 7.817397 6 C s 275 7.541480 10 C s
133 -7.143436 5 C pz 162 7.131165 6 C pz
307 7.102893 11 C pz 74 5.708445 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771350D-01
MO Center= 7.6D-01, 7.6D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.781505 2 C s 159 -29.744718 6 C s
75 -23.123543 3 C pz 133 -16.410330 5 C pz
73 14.148638 3 C px 101 13.589488 4 C s
130 -13.570369 5 C s 104 -11.795758 4 C pz
131 10.229889 5 C px 161 -8.827998 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872345D-01
MO Center= -2.3D-02, -3.0D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.965554 3 C s 130 -25.198602 5 C s
275 -17.653658 10 C s 104 -14.116515 4 C pz
219 -10.092027 8 C py 102 8.907246 4 C px
132 -8.140491 5 C py 75 -7.281105 3 C pz
133 -6.468920 5 C pz 307 6.284414 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901758D-01
MO Center= -1.7D-01, 3.6D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.019693 2 C s 130 -19.388376 5 C s
75 -15.051081 3 C pz 72 13.621908 3 C s
275 -13.346619 10 C s 132 -12.309346 5 C py
104 -11.909624 4 C pz 159 -10.498314 6 C s
73 9.262120 3 C px 102 7.520915 4 C px
Vector 94 Occ=0.000000D+00 E= 2.934996D-01
MO Center= 4.7D-03, 7.6D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.245969 3 C pz 307 10.275549 11 C pz
219 -10.214689 8 C py 220 -10.196748 8 C pz
72 10.011202 3 C s 130 -8.410592 5 C s
133 -7.490568 5 C pz 73 5.924947 3 C px
162 5.935525 6 C pz 104 -5.540784 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045404D-01
MO Center= -4.2D-02, 6.4D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.319726 5 C s 43 -28.511535 2 C s
72 -26.566355 3 C s 104 25.657628 4 C pz
75 22.795604 3 C pz 132 21.409273 5 C py
159 16.764299 6 C s 102 -16.348698 4 C px
73 -13.644640 3 C px 46 9.609941 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135516D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.251138 3 C s 130 -12.182936 5 C s
43 -11.751279 2 C s 159 9.934050 6 C s
101 -8.384683 4 C s 74 7.235858 3 C py
275 5.612870 10 C s 161 4.936193 6 C py
160 -3.762783 6 C px 213 -3.692191 8 C s
Vector 97 Occ=0.000000D+00 E= 3.230752D-01
MO Center= -5.1D-02, -4.5D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.889546 3 C s 130 -32.390291 5 C s
43 -21.711875 2 C s 159 20.167053 6 C s
101 -17.478857 4 C s 104 -14.651759 4 C pz
74 13.349682 3 C py 161 9.870188 6 C py
102 9.332411 4 C px 219 -6.564690 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290390D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.647508 3 C s 130 -32.171548 5 C s
43 17.421650 2 C s 104 -15.680798 4 C pz
75 -13.357205 3 C pz 133 -13.405701 5 C pz
74 12.608144 3 C py 102 9.866668 4 C px
73 8.215964 3 C px 188 8.018816 7 O s
Vector 99 Occ=0.000000D+00 E= 3.388789D-01
MO Center= 4.0D-01, -9.5D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.893529 5 C s 72 -7.923189 3 C s
246 -6.004417 9 O s 132 5.776322 5 C py
161 -5.729260 6 C py 104 5.544519 4 C pz
343 -5.376367 14 H s 101 5.222432 4 C s
219 5.149584 8 C py 126 5.085788 5 C s
Vector 100 Occ=0.000000D+00 E= 3.485889D-01
MO Center= 4.4D-01, -3.7D-01, -7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.326570 2 C s 159 -17.045244 6 C s
72 -16.721128 3 C s 74 -13.569085 3 C py
219 -11.669314 8 C py 101 10.512085 4 C s
132 -10.559866 5 C py 306 9.688555 11 C py
75 -6.272215 3 C pz 103 5.700495 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575427D-01
MO Center= 6.0D-01, -2.3D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.409558 2 C s 72 -19.479869 3 C s
159 -17.367856 6 C s 103 -11.728675 4 C py
75 -11.412969 3 C pz 101 10.291954 4 C s
161 -10.072000 6 C py 246 -8.374575 9 O s
393 -7.576699 19 H s 73 7.349547 3 C px
Vector 102 Occ=0.000000D+00 E= 3.595792D-01
MO Center= -4.3D-01, 9.0D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.248867 3 C s 130 -23.094568 5 C s
159 21.951278 6 C s 43 -19.288628 2 C s
74 18.319057 3 C py 101 -16.162011 4 C s
306 -10.156975 11 C py 104 -8.300190 4 C pz
275 7.844141 10 C s 46 6.263830 2 C pz
Vector 103 Occ=0.000000D+00 E= 3.634154D-01
MO Center= 1.3D-01, -1.1D-02, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.328289 2 C s 130 -12.114803 5 C s
104 -9.531087 4 C pz 159 -8.080872 6 C s
132 -7.986590 5 C py 75 -7.656983 3 C pz
102 6.224602 4 C px 72 5.346382 3 C s
103 5.251215 4 C py 188 -4.682310 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662754D-01
MO Center= -4.7D-02, 1.6D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.658440 2 C s 159 -20.322895 6 C s
75 -12.366438 3 C pz 162 -9.822541 6 C pz
104 -9.445176 4 C pz 72 -9.060645 3 C s
101 8.162421 4 C s 130 -8.036111 5 C s
161 -7.818956 6 C py 73 7.773251 3 C px
Vector 105 Occ=0.000000D+00 E= 3.810513D-01
MO Center= 9.6D-02, 1.1D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.955690 5 C s 72 21.664697 3 C s
43 10.546775 2 C s 104 -8.986710 4 C pz
132 -8.234294 5 C py 74 7.825789 3 C py
75 -7.587381 3 C pz 188 7.197287 7 O s
102 6.001366 4 C px 14 -5.951070 1 O s
Vector 106 Occ=0.000000D+00 E= 3.864406D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.988277 3 C s 130 -10.573539 5 C s
104 -5.648875 4 C pz 68 4.878703 3 C s
103 4.110388 4 C py 75 -3.721592 3 C pz
102 3.556322 4 C px 300 -3.394270 11 C s
275 -3.041947 10 C s 97 2.934094 4 C s
Vector 107 Occ=0.000000D+00 E= 3.926472D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.702927 3 C s 159 23.286764 6 C s
43 -22.974228 2 C s 101 -16.160421 4 C s
130 -14.462389 5 C s 74 13.541460 3 C py
275 9.435084 10 C s 219 9.387191 8 C py
75 8.474696 3 C pz 306 -6.973139 11 C py
Vector 108 Occ=0.000000D+00 E= 4.290921D-01
MO Center= -2.3D-01, -5.5D-01, -5.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.930105 5 C s 72 -12.127216 3 C s
75 11.946382 3 C pz 43 -10.739044 2 C s
104 8.219511 4 C pz 159 8.162305 6 C s
73 -7.310556 3 C px 133 6.641530 5 C pz
300 6.260104 11 C s 102 -5.374885 4 C px
Vector 109 Occ=0.000000D+00 E= 4.384454D-01
MO Center= -2.6D-02, -7.9D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.795282 2 C s 159 -7.824618 6 C s
72 -6.608583 3 C s 306 -4.741249 11 C py
75 -4.661947 3 C pz 39 -4.613881 2 C s
300 4.541500 11 C s 219 3.785538 8 C py
188 3.676961 7 O s 101 3.448871 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479895D-01
MO Center= 3.1D-01, -2.1D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.955513 2 C s 159 -28.103201 6 C s
75 -20.849659 3 C pz 101 15.148288 4 C s
72 -13.534893 3 C s 73 12.354221 3 C px
74 -10.222262 3 C py 188 8.826827 7 O s
132 -8.677831 5 C py 133 -8.313800 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606226D-01
MO Center= 4.5D-02, 1.2D+00, 2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.047310 5 C s 72 -11.791324 3 C s
75 7.653481 3 C pz 104 5.820960 4 C pz
132 4.744170 5 C py 43 -4.677909 2 C s
213 4.637996 8 C s 73 -4.601102 3 C px
14 -4.448683 1 O s 219 -4.232973 8 C py
Vector 112 Occ=0.000000D+00 E= 4.662483D-01
MO Center= 7.7D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.349215 2 C s 300 6.852343 11 C s
159 -6.035449 6 C s 188 5.390000 7 O s
155 -5.337366 6 C s 97 -4.540396 4 C s
162 4.540687 6 C pz 213 -4.064054 8 C s
130 -3.364459 5 C s 75 -3.194170 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802638D-01
MO Center= -5.1D-01, 9.7D-01, 7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.855427 3 C s 43 -15.823669 2 C s
159 13.103831 6 C s 130 -10.579398 5 C s
39 -7.467840 2 C s 101 -7.195909 4 C s
14 5.421511 1 O s 126 5.304553 5 C s
74 5.026340 3 C py 188 -4.985122 7 O s
Vector 114 Occ=0.000000D+00 E= 4.842428D-01
MO Center= 1.3D-01, 6.1D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.452052 2 C s 219 -4.300489 8 C py
300 4.216098 11 C s 126 4.087372 5 C s
97 -3.979430 4 C s 75 -3.935917 3 C pz
159 -3.535461 6 C s 271 -3.333479 10 C s
275 -3.099648 10 C s 101 3.053277 4 C s
Vector 115 Occ=0.000000D+00 E= 5.044522D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.606868 4 C s 75 12.452046 3 C pz
130 12.038862 5 C s 43 -9.762404 2 C s
126 -8.246196 5 C s 159 8.190832 6 C s
73 -7.888477 3 C px 132 7.304199 5 C py
300 6.979038 11 C s 72 -6.006993 3 C s
center of mass
--------------
x = 0.06341796 y = 0.06887170 z = 0.08841117
moments of inertia (a.u.)
------------------
2949.294779771370 383.686357002970 677.504182121409
383.686357002970 1630.489185351631 -892.357450705640
677.504182121409 -892.357450705640 2143.619093367887
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.629371 -2.712976 -2.712976 6.055322
1 0 1 0 -0.866538 -0.665850 -0.665850 0.465162
1 0 0 1 -1.522245 -1.917259 -1.917259 2.312273
2 2 0 0 -47.740862 -136.402502 -136.402502 225.064143
2 1 1 0 5.500985 98.765856 98.765856 -192.030728
2 1 0 1 -1.857119 181.352903 181.352903 -364.562925
2 0 2 0 -51.897242 -500.165738 -500.165738 948.434234
2 0 1 1 -6.291663 -239.161099 -239.161099 472.030536
2 0 0 2 -46.125286 -355.231654 -355.231654 664.338022
Line search:
step= 1.00 grad=-2.0D-06 hess= 2.3D-07 energy= -535.491409 mode=accept
new step= 1.00 predicted energy= -535.491409
--------
Step 46
--------
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 -1.33928835 2.73704863 2.50817081
2 C 6.0000 -1.22403285 1.55672989 2.25995360
3 C 6.0000 -0.52192906 1.00439774 1.08874014
4 C 6.0000 0.08547411 1.84140035 0.14884130
5 C 6.0000 0.74090596 1.28051841 -0.92814726
6 C 6.0000 0.81044966 -0.10591406 -1.09861110
7 O 8.0000 1.50722862 -0.65092047 -2.14170790
8 C 6.0000 0.17983575 -0.95766790 -0.17471465
9 O 8.0000 0.17721630 -2.32068992 -0.20238617
10 C 6.0000 0.25263195 -3.04151030 -1.43766016
11 C 6.0000 -0.46858769 -0.37622498 0.91076301
12 H 1.0000 -1.66288785 0.79637644 2.93615202
13 H 1.0000 0.03853052 2.91219128 0.28192432
14 H 1.0000 1.23065444 1.91446392 -1.65865866
15 H 1.0000 1.87191482 0.05613445 -2.68286551
16 H 1.0000 0.01594028 -4.06946053 -1.17734176
17 H 1.0000 1.24455833 -2.98894244 -1.87640152
18 H 1.0000 -0.48366436 -2.66922314 -2.15112834
19 H 1.0000 -0.94044709 -1.03926775 1.62431871
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3860273137
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0553220857 0.4651619284 2.3122732208
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29589E-07
Largest S eigenvalue : 8.45117E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.30D-07 1.60D-06 3.55D-06 6.04D-06 8.45D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2370.0
Time prior to 1st pass: 2370.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4914093113 -1.12D+03 1.20D-06 7.11D-08 2374.9
d= 0,ls=0.0,diis 2 -535.4914092874 2.39D-08 8.06D-07 2.83D-07 2379.9
Total DFT energy = -535.491409287417
One electron energy = -1881.106070893471
Coulomb energy = 836.466779901503
Exchange-Corr. energy = -72.238145609104
Nuclear repulsion energy = 581.386027313655
Numeric. integr. density = 79.999990999007
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019336D+01
MO Center= -2.9D-01, 1.3D+00, 7.3D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.443677 3 C s 60 0.355304 3 C s
88 -0.347823 4 C s 89 -0.278592 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097685D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467248 7 O s 184 0.320092 7 O s
238 0.181982 9 O s 176 -0.158562 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070932D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469953 9 O s 242 0.325573 9 O s
180 -0.200320 7 O s 184 -0.162874 7 O s
213 0.158527 8 C s 234 -0.158695 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046827D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483220 1 O s 10 0.315299 1 O s
35 0.215136 2 C s 2 -0.164864 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780888D-01
MO Center= 8.5D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221778 3 C s 296 0.216774 11 C s
93 0.209657 4 C s 122 0.198427 5 C s
151 0.173792 6 C s 209 0.172632 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804337D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.259895 8 C s 93 0.236843 4 C s
122 0.203235 5 C s 267 0.192353 10 C s
296 -0.178165 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784109D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.270999 3 C s 151 -0.249959 6 C s
122 -0.209787 5 C s 296 0.175259 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111256D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332627 10 C s 93 -0.170141 4 C s
151 0.156732 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672408D-01
MO Center= 7.0D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218253 11 C s 35 0.201472 2 C s
151 0.174401 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445889D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229574 4 C s 35 -0.188969 2 C s
122 -0.188138 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805151D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.224009 2 C s 209 0.171880 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745996D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194139 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343076D-01
MO Center= -9.2D-02, 8.6D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121576 9 O py 38 0.120295 2 C pz
321 0.111010 12 H s 96 -0.109496 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088013D-01
MO Center= -1.3D-02, -5.1D-01, 6.4D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163280 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911684D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192402 3 C s 130 -0.154827 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815108D-01
MO Center= 3.5D-01, -2.1D+00, -9.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181206 9 O px 268 0.180142 10 C px
243 0.156678 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594875D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139230 6 C s 299 0.137973 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.502156D-01
MO Center= -1.1D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127171 7 O py 298 0.119683 11 C py
8 0.119034 1 O py 10 0.115403 1 O s
391 -0.115533 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449617D-01
MO Center= 4.8D-02, -7.3D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.139973 10 C py 268 0.127603 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342974D-01
MO Center= 4.7D-01, -3.5D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192425 7 O px 185 0.168244 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216422D-01
MO Center= -7.9D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190936 1 O py 72 -0.178533 3 C s
182 -0.163992 7 O py
Vector 32 Occ=2.000000D+00 E=-4.066024D-01
MO Center= -7.1D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219187 1 O px 36 0.188351 2 C px
11 0.182034 1 O px
Vector 33 Occ=2.000000D+00 E=-3.958132D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194302 7 O py 186 0.160074 7 O py
96 -0.150937 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857752D-01
MO Center= 7.1D-03, 2.2D-01, 1.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183244 4 C py 66 -0.154174 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702696D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146307 7 O px 185 0.135927 7 O px
239 -0.131908 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437796D-01
MO Center= 1.2D-01, -6.1D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188072 9 O pz 245 0.174367 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.263804D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252909 9 O px 243 0.239065 9 O px
235 0.174194 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661459D-01
MO Center= 7.4D-02, 4.8D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188920 5 C px 297 -0.178694 11 C px
127 0.167383 5 C px 301 -0.156340 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620296D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325198 1 O pz 13 0.302911 1 O pz
5 0.225168 1 O pz 43 0.204847 2 C s
7 -0.179714 1 O px 11 -0.167524 1 O px
322 -0.164585 12 H s
Vector 40 Occ=2.000000D+00 E=-2.359599D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207360 9 O px 243 0.203612 9 O px
210 -0.162183 8 C px 214 -0.157497 8 C px
Vector 41 Occ=0.000000D+00 E=-6.741699D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274260 2 C px 156 0.208456 6 C px
11 -0.201569 1 O px 36 0.202343 2 C px
102 -0.188224 4 C px 7 -0.186169 1 O px
73 0.184925 3 C px 42 0.167096 2 C pz
152 0.156420 6 C px 158 0.153621 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.009460D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.532490 8 C py 305 -0.477187 11 C px
275 0.470518 10 C s 131 -0.428227 5 C px
220 0.427868 8 C pz 102 0.340358 4 C px
218 0.341807 8 C px 307 -0.315415 11 C pz
133 -0.303163 5 C pz 127 -0.280326 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472277D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718379 14 H s 275 -1.548054 10 C s
43 -1.089958 2 C s 353 1.088860 15 H s
133 1.072562 5 C pz 75 0.907686 3 C pz
131 -0.779669 5 C px 219 -0.693635 8 C py
383 0.572674 18 H s 132 -0.567775 5 C py
Vector 44 Occ=0.000000D+00 E=-3.147581D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.215196 10 C s 43 1.838759 2 C s
393 -1.613870 19 H s 383 -1.488334 18 H s
130 -1.381307 5 C s 363 -1.386689 16 H s
343 1.123165 14 H s 75 -1.074686 3 C pz
306 -1.051661 11 C py 307 1.047957 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.502142D-03
MO Center= -3.4D-01, 5.7D-01, 7.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.512697 3 C s 343 -2.393045 14 H s
43 2.347078 2 C s 133 -2.061870 5 C pz
393 -1.996525 19 H s 323 -1.955660 12 H s
75 -1.692568 3 C pz 130 -1.418940 5 C s
306 -1.375944 11 C py 131 1.355054 5 C px
Vector 46 Occ=0.000000D+00 E= 1.490964D-02
MO Center= -6.8D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.254443 5 C s 275 2.227159 10 C s
333 -2.208636 13 H s 393 2.090230 19 H s
43 -1.897601 2 C s 343 -1.675965 14 H s
72 -1.626269 3 C s 306 1.563553 11 C py
103 1.475823 4 C py 383 -1.243429 18 H s
Vector 47 Occ=0.000000D+00 E= 2.315153D-02
MO Center= -1.4D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.499515 3 C s 130 -2.409537 5 C s
383 -2.381936 18 H s 363 2.178119 16 H s
275 -1.729787 10 C s 373 1.540107 17 H s
219 -1.224887 8 C py 75 -1.155920 3 C pz
102 0.955611 4 C px 104 -0.899275 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.731429D-02
MO Center= -3.0D-01, -1.5D+00, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.534690 3 C s 130 -5.322365 5 C s
323 2.873903 12 H s 104 -2.466557 4 C pz
43 -2.439067 2 C s 101 -2.186998 4 C s
162 1.825673 6 C pz 393 -1.796378 19 H s
74 1.421076 3 C py 159 1.401693 6 C s
Vector 49 Occ=0.000000D+00 E= 2.924325D-02
MO Center= 1.6D-01, -8.9D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.079485 5 C s 43 2.991580 2 C s
363 2.959560 16 H s 333 -2.717054 13 H s
103 2.694935 4 C py 275 2.611868 10 C s
159 -2.333214 6 C s 277 1.915473 10 C py
393 1.831550 19 H s 373 -1.782916 17 H s
Vector 50 Occ=0.000000D+00 E= 3.752602D-02
MO Center= -5.7D-02, -6.5D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.218734 2 C s 159 -2.402849 6 C s
383 2.361618 18 H s 75 -2.035383 3 C pz
373 -1.985473 17 H s 333 -1.769726 13 H s
72 -1.548715 3 C s 101 1.482662 4 C s
132 -1.256389 5 C py 103 1.239263 4 C py
Vector 51 Occ=0.000000D+00 E= 4.843825D-02
MO Center= -8.2D-02, -2.3D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.093060 3 C s 343 -3.588701 14 H s
393 -3.444097 19 H s 130 -3.276650 5 C s
363 3.184392 16 H s 373 -2.773038 17 H s
333 2.710607 13 H s 133 -2.453853 5 C pz
307 2.105430 11 C pz 103 -2.020528 4 C py
Vector 52 Occ=0.000000D+00 E= 5.665138D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.087842 14 H s 333 -4.233461 13 H s
132 -3.702108 5 C py 219 -3.013722 8 C py
101 2.728653 4 C s 103 2.718490 4 C py
393 -2.704716 19 H s 323 2.651411 12 H s
74 -2.213371 3 C py 353 -2.163011 15 H s
Vector 53 Occ=0.000000D+00 E= 6.017096D-02
MO Center= -4.5D-03, 3.6D-01, 9.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.878236 3 C s 130 -4.558511 5 C s
343 3.209429 14 H s 393 -2.974001 19 H s
333 -2.405217 13 H s 104 -2.373924 4 C pz
323 2.234911 12 H s 73 2.152039 3 C px
103 2.021394 4 C py 373 2.023370 17 H s
Vector 54 Occ=0.000000D+00 E= 6.680083D-02
MO Center= 5.3D-01, -6.3D-02, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.223030 3 C s 43 -8.106133 2 C s
130 -6.146646 5 C s 101 -5.785983 4 C s
159 5.717596 6 C s 74 3.606559 3 C py
161 2.418695 6 C py 275 2.236855 10 C s
73 -1.980111 3 C px 46 1.838832 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.115127D-02
MO Center= -8.3D-01, 4.6D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.640593 3 C s 130 -8.522072 5 C s
101 -3.547172 4 C s 43 -3.282329 2 C s
104 -2.859964 4 C pz 75 -2.749302 3 C pz
159 2.446107 6 C s 307 2.383871 11 C pz
393 -2.336252 19 H s 102 2.242031 4 C px
Vector 56 Occ=0.000000D+00 E= 8.435524D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.949593 2 C s 75 -10.889711 3 C pz
159 -9.358705 6 C s 133 -8.493843 5 C pz
73 6.904974 3 C px 101 6.069082 4 C s
343 -5.638377 14 H s 131 5.499903 5 C px
130 -4.965509 5 C s 161 -4.390430 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663714D-02
MO Center= -5.3D-02, 9.8D-01, 4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.000479 2 C s 159 -9.017868 6 C s
101 6.564265 4 C s 75 -5.649335 3 C pz
72 -4.741178 3 C s 74 -3.995656 3 C py
132 -3.915045 5 C py 333 -3.931225 13 H s
133 -3.553990 5 C pz 73 3.037168 3 C px
Vector 58 Occ=0.000000D+00 E= 9.589858D-02
MO Center= -2.6D-01, -8.8D-01, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.910586 2 C s 219 6.669118 8 C py
306 -4.313682 11 C py 275 4.017915 10 C s
75 -3.763134 3 C pz 373 3.567361 17 H s
133 -3.460340 5 C pz 383 -3.225586 18 H s
393 -3.223021 19 H s 130 -2.970287 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010488D-01
MO Center= 3.6D-01, -4.1D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.471303 2 C s 219 5.132998 8 C py
159 -3.266618 6 C s 306 -2.979749 11 C py
275 2.964682 10 C s 131 2.882030 5 C px
160 -2.830378 6 C px 343 -2.812057 14 H s
133 -2.501601 5 C pz 75 -2.255750 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054405D-01
MO Center= -1.3D-01, -6.2D-01, -4.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.131180 2 C s 75 -9.499332 3 C pz
159 -9.175974 6 C s 133 -7.444309 5 C pz
275 -7.425144 10 C s 393 -6.516938 19 H s
130 -6.163086 5 C s 73 5.729047 3 C px
162 5.173829 6 C pz 101 5.098002 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122909D-01
MO Center= 5.8D-01, 1.1D+00, -7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.947198 2 C s 72 -13.701158 3 C s
159 -12.572002 6 C s 132 -6.247492 5 C py
343 5.807386 14 H s 101 5.481237 4 C s
46 -4.688118 2 C pz 75 -4.529409 3 C pz
74 -4.309890 3 C py 161 -4.032945 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142619D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.786577 3 C s 275 8.820954 10 C s
307 6.279155 11 C pz 393 -6.248249 19 H s
130 -5.428363 5 C s 306 -4.805086 11 C py
305 -4.408698 11 C px 323 -3.763018 12 H s
75 -3.448101 3 C pz 74 2.974444 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188602D-01
MO Center= 4.0D-01, 5.9D-01, -6.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.293312 3 C s 130 -10.498664 5 C s
159 7.534937 6 C s 275 6.660937 10 C s
43 -6.283270 2 C s 101 -5.796572 4 C s
74 5.622664 3 C py 104 -3.923065 4 C pz
103 3.514943 4 C py 343 -3.367707 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260665D-01
MO Center= 1.7D-02, -1.8D+00, -5.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.894368 3 C s 130 -14.552890 5 C s
43 -14.293863 2 C s 275 -12.417070 10 C s
159 11.855736 6 C s 219 -8.481825 8 C py
101 -7.199933 4 C s 162 5.807697 6 C pz
74 5.581340 3 C py 307 4.972879 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280319D-01
MO Center= -3.0D-01, -8.6D-01, -3.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.099907 2 C s 159 -9.682308 6 C s
72 -7.117509 3 C s 101 5.322245 4 C s
275 -5.343222 10 C s 75 -4.722326 3 C pz
219 4.451752 8 C py 73 4.219650 3 C px
306 -4.187907 11 C py 161 -3.892393 6 C py
Vector 66 Occ=0.000000D+00 E= 1.315123D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.609929 3 C s 130 -6.411694 5 C s
43 4.731750 2 C s 323 -3.968721 12 H s
104 -3.780219 4 C pz 363 3.422556 16 H s
219 3.343021 8 C py 74 3.225134 3 C py
277 2.864063 10 C py 131 2.681719 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395867D-01
MO Center= -5.8D-02, -8.7D-01, 6.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.245892 16 H s 277 3.959879 10 C py
373 -3.454656 17 H s 275 2.940799 10 C s
305 -2.459631 11 C px 43 -2.444415 2 C s
306 2.329314 11 C py 72 2.134202 3 C s
162 2.096094 6 C pz 74 -1.970300 3 C py
Vector 68 Occ=0.000000D+00 E= 1.405805D-01
MO Center= -5.4D-01, -5.0D-01, 4.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.698176 3 C s 43 -13.198294 2 C s
159 11.790113 6 C s 101 -7.372349 4 C s
74 6.702849 3 C py 130 -6.362067 5 C s
75 5.556798 3 C pz 46 5.289736 2 C pz
161 4.305771 6 C py 220 4.249000 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.454856D-01
MO Center= -5.1D-01, 3.2D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.057570 2 C s 159 -10.469285 6 C s
132 -8.338898 5 C py 73 7.819139 3 C px
104 -7.570878 4 C pz 75 -7.281966 3 C pz
130 -7.178990 5 C s 46 -6.824650 2 C pz
323 6.128756 12 H s 393 -6.098249 19 H s
Vector 70 Occ=0.000000D+00 E= 1.492133D-01
MO Center= -2.9D-01, 2.1D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.792203 3 C s 130 -6.816292 5 C s
104 -5.617388 4 C pz 275 -5.034884 10 C s
323 4.939755 12 H s 103 -4.618075 4 C py
101 -4.521061 4 C s 159 4.368659 6 C s
102 4.264524 4 C px 393 -3.843029 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504545D-01
MO Center= 4.8D-01, 1.3D+00, -5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.434596 2 C s 159 -9.621080 6 C s
103 8.955306 4 C py 333 -8.706942 13 H s
132 -8.635318 5 C py 75 -7.919446 3 C pz
101 7.627187 4 C s 130 -6.585343 5 C s
102 5.855966 4 C px 343 5.691145 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601278D-01
MO Center= 4.2D-02, 5.3D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.352262 14 H s 132 -7.198980 5 C py
72 -6.305647 3 C s 162 -5.794749 6 C pz
133 5.624349 5 C pz 220 4.469892 8 C pz
103 4.421460 4 C py 333 -3.775703 13 H s
43 3.661984 2 C s 159 -3.043241 6 C s
Vector 73 Occ=0.000000D+00 E= 1.639435D-01
MO Center= 5.1D-01, -1.5D-02, 7.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.663041 3 C s 43 -17.599597 2 C s
159 14.800611 6 C s 101 -11.401970 4 C s
75 10.100726 3 C pz 130 -9.955460 5 C s
74 6.181650 3 C py 133 4.624629 5 C pz
219 4.333225 8 C py 161 3.928067 6 C py
Vector 74 Occ=0.000000D+00 E= 1.642105D-01
MO Center= -4.9D-01, -1.2D+00, 5.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.143538 3 C s 130 -23.275079 5 C s
104 -10.797206 4 C pz 393 -9.606014 19 H s
101 -8.997073 4 C s 74 8.703229 3 C py
102 7.317337 4 C px 43 -6.432887 2 C s
159 6.418897 6 C s 307 6.030701 11 C pz
Vector 75 Occ=0.000000D+00 E= 1.708580D-01
MO Center= 3.6D-01, -5.7D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.652157 3 C s 103 5.198876 4 C py
130 -4.754427 5 C s 43 -4.536651 2 C s
333 -4.384769 13 H s 306 3.879175 11 C py
343 3.533299 14 H s 307 3.347828 11 C pz
132 -3.138084 5 C py 45 2.935016 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809336D-01
MO Center= -4.4D-01, 5.4D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.140273 2 C s 130 -9.705169 5 C s
72 7.024206 3 C s 75 -6.755030 3 C pz
133 -6.185424 5 C pz 102 6.062338 4 C px
333 5.715720 13 H s 104 -5.148484 4 C pz
159 -5.149027 6 C s 103 -4.812784 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824639D-01
MO Center= 5.2D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.427952 5 C s 43 -18.209966 2 C s
104 14.807553 4 C pz 72 -13.754793 3 C s
75 11.978053 3 C pz 159 9.785761 6 C s
132 8.421570 5 C py 73 -7.737767 3 C px
102 -7.504708 4 C px 131 -6.438192 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928010D-01
MO Center= 1.8D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.837046 2 C s 72 -17.021935 3 C s
159 -15.137520 6 C s 101 9.026047 4 C s
46 -6.031648 2 C pz 73 5.434306 3 C px
131 5.064701 5 C px 104 -4.617279 4 C pz
74 -4.539982 3 C py 130 4.247144 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977761D-01
MO Center= -8.5D-02, -1.4D-02, 9.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.630891 2 C s 75 -10.609751 3 C pz
159 -10.657810 6 C s 73 10.138098 3 C px
130 -9.967182 5 C s 161 -8.027171 6 C py
131 7.446309 5 C px 306 -6.622265 11 C py
133 -6.433248 5 C pz 104 -5.575177 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024670D-01
MO Center= 2.5D-01, 9.1D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.618613 3 C s 130 -37.801418 5 C s
104 -17.085640 4 C pz 101 -13.921343 4 C s
74 11.144479 3 C py 102 9.965142 4 C px
159 9.735835 6 C s 43 -7.750338 2 C s
161 6.649625 6 C py 75 -5.862579 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072695D-01
MO Center= 5.5D-01, -9.1D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.426002 3 C s 130 -31.521218 5 C s
133 -14.380797 5 C pz 219 13.549652 8 C py
75 -12.701996 3 C pz 74 12.606668 3 C py
162 10.506887 6 C pz 104 -10.351094 4 C pz
101 -9.898177 4 C s 275 9.344425 10 C s
Vector 82 Occ=0.000000D+00 E= 2.240931D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.217268 2 C s 159 -16.349578 6 C s
72 -11.708079 3 C s 132 -10.027978 5 C py
219 -8.604573 8 C py 104 -8.444799 4 C pz
46 -7.584149 2 C pz 162 6.177509 6 C pz
101 6.020141 4 C s 102 5.763488 4 C px
Vector 83 Occ=0.000000D+00 E= 2.349860D-01
MO Center= 4.3D-01, -4.3D-01, 4.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.266898 3 C s 219 -12.607088 8 C py
275 -11.536747 10 C s 130 -9.010517 5 C s
73 6.971683 3 C px 220 -5.793364 8 C pz
104 -5.018854 4 C pz 75 -4.822376 3 C pz
213 4.413387 8 C s 217 4.310361 8 C s
Vector 84 Occ=0.000000D+00 E= 2.410511D-01
MO Center= 3.6D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.088057 5 C s 72 47.581872 3 C s
104 -26.257156 4 C pz 75 -24.049131 3 C pz
43 18.808906 2 C s 102 18.422327 4 C px
133 -15.688778 5 C pz 132 -14.061824 5 C py
73 12.684898 3 C px 103 11.443295 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461309D-01
MO Center= 5.9D-02, -8.6D-02, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.228316 3 C s 101 -14.405984 4 C s
130 -14.438686 5 C s 159 13.278128 6 C s
43 -12.283248 2 C s 275 11.168743 10 C s
74 9.825560 3 C py 219 8.489527 8 C py
75 7.528710 3 C pz 104 -7.276158 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519620D-01
MO Center= 4.7D-01, -6.5D-02, -3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.228178 5 C s 72 -21.992359 3 C s
104 12.276650 4 C pz 75 11.748738 3 C pz
132 10.929914 5 C py 73 -10.779701 3 C px
219 10.172030 8 C py 43 -9.897261 2 C s
306 -6.919443 11 C py 133 6.848106 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.576921D-01
MO Center= 2.3D-01, 2.6D-01, 6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.110521 3 C s 130 -18.867177 5 C s
104 -11.820159 4 C pz 219 10.655544 8 C py
306 -8.474313 11 C py 101 -7.685783 4 C s
74 7.513582 3 C py 393 -5.885265 19 H s
102 4.845693 4 C px 275 4.731917 10 C s
Vector 88 Occ=0.000000D+00 E= 2.617013D-01
MO Center= 1.6D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.312268 2 C s 72 -44.250007 3 C s
159 -41.148980 6 C s 101 25.849827 4 C s
75 -20.702996 3 C pz 74 -16.243175 3 C py
161 -15.046180 6 C py 73 12.703392 3 C px
162 -10.652739 6 C pz 130 10.594823 5 C s
Vector 89 Occ=0.000000D+00 E= 2.670930D-01
MO Center= -3.5D-01, 1.1D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.067294 2 C s 159 -38.307449 6 C s
72 -25.160550 3 C s 75 -24.852483 3 C pz
101 21.974037 4 C s 132 -18.182593 5 C py
73 14.594277 3 C px 275 10.759332 10 C s
104 -9.647100 4 C pz 74 -9.149404 3 C py
Vector 90 Occ=0.000000D+00 E= 2.723177D-01
MO Center= -3.0D-01, 5.5D-01, 7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.361384 3 C s 130 -15.081396 5 C s
43 -11.012930 2 C s 101 -7.800650 4 C s
159 7.815659 6 C s 275 7.538546 10 C s
133 -7.146475 5 C pz 162 7.131363 6 C pz
307 7.101656 11 C pz 74 5.707363 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771325D-01
MO Center= 7.6D-01, 7.6D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.780577 2 C s 159 -29.743181 6 C s
75 -23.123721 3 C pz 133 -16.410850 5 C pz
73 14.148782 3 C px 101 13.588408 4 C s
130 -13.574089 5 C s 104 -11.797535 4 C pz
131 10.230097 5 C px 161 -8.827162 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872342D-01
MO Center= -2.3D-02, -3.0D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.969144 3 C s 130 -25.203360 5 C s
275 -17.656732 10 C s 104 -14.119733 4 C pz
219 -10.094865 8 C py 102 8.909299 4 C px
132 -8.143524 5 C py 75 -7.285211 3 C pz
133 -6.470333 5 C pz 307 6.286957 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901765D-01
MO Center= -1.7D-01, 3.6D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.015809 2 C s 130 -19.385799 5 C s
75 -15.049606 3 C pz 72 13.621056 3 C s
275 -13.344057 10 C s 132 -12.307176 5 C py
104 -11.907931 4 C pz 159 -10.496548 6 C s
73 9.261397 3 C px 102 7.519745 4 C px
Vector 94 Occ=0.000000D+00 E= 2.934984D-01
MO Center= 4.4D-03, 7.6D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.239898 3 C pz 307 10.272988 11 C pz
219 -10.212095 8 C py 220 -10.194425 8 C pz
72 10.003519 3 C s 130 -8.401497 5 C s
133 -7.487075 5 C pz 73 5.921524 3 C px
162 5.934193 6 C pz 104 -5.535221 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045402D-01
MO Center= -4.2D-02, 6.4D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.323065 5 C s 43 -28.512002 2 C s
72 -26.570108 3 C s 104 25.659574 4 C pz
75 22.796766 3 C pz 132 21.409780 5 C py
159 16.764418 6 C s 102 -16.349992 4 C px
73 -13.645258 3 C px 46 9.610224 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135532D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.250891 3 C s 130 -12.180695 5 C s
43 -11.754884 2 C s 159 9.936673 6 C s
101 -8.385282 4 C s 74 7.236008 3 C py
275 5.613224 10 C s 161 4.936324 6 C py
160 -3.762397 6 C px 213 -3.692016 8 C s
Vector 97 Occ=0.000000D+00 E= 3.230764D-01
MO Center= -5.1D-02, -4.5D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.884574 3 C s 130 -32.384404 5 C s
43 -21.715435 2 C s 159 20.169147 6 C s
101 -17.478647 4 C s 104 -14.648418 4 C pz
74 13.348530 3 C py 161 9.869992 6 C py
102 9.330311 4 C px 219 -6.563362 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290387D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.648732 3 C s 130 -32.171787 5 C s
43 17.420077 2 C s 104 -15.680914 4 C pz
75 -13.356695 3 C pz 133 -13.405559 5 C pz
74 12.607944 3 C py 102 9.866693 4 C px
73 8.215724 3 C px 188 8.019350 7 O s
Vector 99 Occ=0.000000D+00 E= 3.388790D-01
MO Center= 4.0D-01, -9.4D-03, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.898095 5 C s 72 -7.930809 3 C s
246 -6.004062 9 O s 132 5.776467 5 C py
161 -5.730453 6 C py 104 5.546418 4 C pz
343 -5.376071 14 H s 101 5.224789 4 C s
219 5.150137 8 C py 126 5.086429 5 C s
Vector 100 Occ=0.000000D+00 E= 3.485882D-01
MO Center= 4.4D-01, -3.7D-01, -7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.324334 2 C s 159 -17.044765 6 C s
72 -16.726640 3 C s 74 -13.571022 3 C py
219 -11.669312 8 C py 101 10.513010 4 C s
132 -10.558781 5 C py 306 9.690153 11 C py
75 -6.270113 3 C pz 103 5.701441 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575412D-01
MO Center= 6.0D-01, -2.3D-01, -3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.406830 2 C s 72 -19.475872 3 C s
159 -17.365465 6 C s 103 -11.727236 4 C py
75 -11.412555 3 C pz 101 10.290910 4 C s
161 -10.071164 6 C py 246 -8.373989 9 O s
393 -7.576448 19 H s 73 7.349274 3 C px
Vector 102 Occ=0.000000D+00 E= 3.595793D-01
MO Center= -4.3D-01, 9.0D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.249226 3 C s 130 -23.092125 5 C s
159 21.954556 6 C s 43 -19.293846 2 C s
74 18.319357 3 C py 101 -16.163418 4 C s
306 -10.156165 11 C py 104 -8.298073 4 C pz
275 7.845589 10 C s 46 6.264679 2 C pz
Vector 103 Occ=0.000000D+00 E= 3.634141D-01
MO Center= 1.3D-01, -1.1D-02, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.338857 2 C s 130 -12.121378 5 C s
104 -9.536337 4 C pz 159 -8.085722 6 C s
132 -7.988244 5 C py 75 -7.660346 3 C pz
102 6.227703 4 C px 72 5.348627 3 C s
103 5.247615 4 C py 188 -4.686608 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662732D-01
MO Center= -4.7D-02, 1.6D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.651897 2 C s 159 -20.320608 6 C s
75 -12.362745 3 C pz 162 -9.820758 6 C pz
104 -9.439383 4 C pz 72 -9.068283 3 C s
101 8.161693 4 C s 130 -8.026489 5 C s
161 -7.819191 6 C py 73 7.771196 3 C px
Vector 105 Occ=0.000000D+00 E= 3.810512D-01
MO Center= 9.6D-02, 1.1D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.958273 5 C s 72 21.665289 3 C s
43 10.551270 2 C s 104 -8.988777 4 C pz
132 -8.235587 5 C py 74 7.826042 3 C py
75 -7.589760 3 C pz 188 7.196384 7 O s
102 6.002597 4 C px 14 -5.950881 1 O s
Vector 106 Occ=0.000000D+00 E= 3.864407D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.990645 3 C s 130 -10.575381 5 C s
104 -5.650259 4 C pz 68 4.878805 3 C s
103 4.109515 4 C py 75 -3.721550 3 C pz
102 3.557113 4 C px 300 -3.394692 11 C s
275 -3.040980 10 C s 97 2.934377 4 C s
Vector 107 Occ=0.000000D+00 E= 3.926467D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.699709 3 C s 159 23.283863 6 C s
43 -22.970617 2 C s 101 -16.158792 4 C s
130 -14.461492 5 C s 74 13.540635 3 C py
275 9.434866 10 C s 219 9.387113 8 C py
75 8.473514 3 C pz 306 -6.973118 11 C py
Vector 108 Occ=0.000000D+00 E= 4.290931D-01
MO Center= -2.3D-01, -5.5D-01, -5.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.930483 5 C s 72 -12.125393 3 C s
75 11.948459 3 C pz 43 -10.743159 2 C s
104 8.220346 4 C pz 159 8.165383 6 C s
73 -7.311821 3 C px 133 6.642345 5 C pz
300 6.259465 11 C s 102 -5.375401 4 C px
Vector 109 Occ=0.000000D+00 E= 4.384467D-01
MO Center= -2.6D-02, -7.9D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.799014 2 C s 159 -7.827797 6 C s
72 -6.612876 3 C s 306 -4.741084 11 C py
75 -4.663317 3 C pz 39 -4.613618 2 C s
300 4.542168 11 C s 219 3.785234 8 C py
188 3.677994 7 O s 101 3.450912 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479871D-01
MO Center= 3.1D-01, -2.1D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.954669 2 C s 159 -28.102880 6 C s
75 -20.848069 3 C pz 101 15.148761 4 C s
72 -13.538008 3 C s 73 12.353210 3 C px
74 -10.222986 3 C py 188 8.826158 7 O s
132 -8.677438 5 C py 133 -8.312974 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606216D-01
MO Center= 4.5D-02, 1.2D+00, 2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.048380 5 C s 72 -11.790301 3 C s
75 7.655305 3 C pz 104 5.821788 4 C pz
132 4.744874 5 C py 43 -4.681444 2 C s
213 4.638994 8 C s 73 -4.602227 3 C px
14 -4.448523 1 O s 219 -4.232823 8 C py
Vector 112 Occ=0.000000D+00 E= 4.662468D-01
MO Center= 7.7D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.349641 2 C s 300 6.852124 11 C s
159 -6.035644 6 C s 188 5.389339 7 O s
155 -5.336947 6 C s 97 -4.540493 4 C s
162 4.540005 6 C pz 213 -4.062683 8 C s
130 -3.363447 5 C s 75 -3.194058 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802644D-01
MO Center= -5.1D-01, 9.7D-01, 7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.854311 3 C s 43 -15.822129 2 C s
159 13.102590 6 C s 130 -10.579918 5 C s
39 -7.467828 2 C s 101 -7.195573 4 C s
14 5.421717 1 O s 126 5.304637 5 C s
74 5.025784 3 C py 188 -4.984948 7 O s
Vector 114 Occ=0.000000D+00 E= 4.842392D-01
MO Center= 1.3D-01, 6.1D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.452649 2 C s 219 -4.301212 8 C py
300 4.215737 11 C s 126 4.088904 5 C s
97 -3.981462 4 C s 75 -3.937811 3 C pz
159 -3.535681 6 C s 271 -3.332861 10 C s
275 -3.099716 10 C s 101 3.053253 4 C s
Vector 115 Occ=0.000000D+00 E= 5.044503D-01
MO Center= -2.3D-01, 9.7D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.606296 4 C s 75 12.451919 3 C pz
130 12.036951 5 C s 43 -9.763421 2 C s
126 -8.244997 5 C s 159 8.191900 6 C s
73 -7.888332 3 C px 132 7.303992 5 C py
300 6.979994 11 C s 72 -6.003764 3 C s
center of mass
--------------
x = 0.06341796 y = 0.06887170 z = 0.08841117
moments of inertia (a.u.)
------------------
2949.294779771370 383.686357002970 677.504182121409
383.686357002970 1630.489185351631 -892.357450705640
677.504182121409 -892.357450705640 2143.619093367887
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.629087 -2.713118 -2.713118 6.055322
1 0 1 0 -0.866595 -0.665879 -0.665879 0.465162
1 0 0 1 -1.521870 -1.917072 -1.917072 2.312273
2 2 0 0 -47.740911 -136.402527 -136.402527 225.064143
2 1 1 0 5.500585 98.765656 98.765656 -192.030728
2 1 0 1 -1.857239 181.352843 181.352843 -364.562925
2 0 2 0 -51.896259 -500.165247 -500.165247 948.434234
2 0 1 1 -6.291166 -239.160851 -239.160851 472.030536
2 0 0 2 -46.125074 -355.231548 -355.231548 664.338022
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.530888 5.172272 4.739756 0.000011 0.000004 0.000006
2 C -2.313087 2.941793 4.270693 0.000017 -0.000018 0.000008
3 C -0.986303 1.898037 2.057421 -0.000148 0.000006 -0.000098
4 C 0.161523 3.479742 0.281269 -0.000025 0.000022 -0.000031
5 C 1.400109 2.419829 -1.753944 0.000092 -0.000009 0.000075
6 C 1.531528 -0.200149 -2.076074 -0.000626 0.000014 -0.000375
7 O 2.848249 -1.230061 -4.047241 0.000025 0.000014 -0.000014
8 C 0.339840 -1.809730 -0.330163 0.001814 -0.000026 0.000398
9 O 0.334890 -4.385468 -0.382454 -0.003158 0.000045 -0.000383
10 C 0.477405 -5.747621 -2.716784 0.001516 -0.000031 0.000113
11 C -0.885502 -0.710962 1.721093 0.000453 -0.000022 0.000286
12 H -3.142402 1.504933 5.548523 -0.000016 0.000008 -0.000004
13 H 0.072812 5.503244 0.532760 -0.000015 -0.000001 -0.000001
14 H 2.325600 3.617812 -3.134410 0.000028 -0.000009 0.000009
15 H 3.537406 0.106079 -5.069881 -0.000076 0.000007 -0.000042
16 H 0.030123 -7.690165 -2.224853 0.000223 -0.000038 0.000055
17 H 2.351874 -5.648282 -3.545885 -0.000060 0.000178 -0.000110
18 H -0.913993 -5.044100 -4.065043 -0.000129 -0.000145 0.000061
19 H -1.777187 -1.963931 3.069517 0.000073 -0.000000 0.000047
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.36 |
----------------------------------------
| WALL | 0.01 | 15.42 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 46 -535.49140929 -1.7D-06 0.00081 0.00013 0.00335 0.01259 2724.6
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 1.21163 0.00000
2 Stretch 2 3 1.47301 0.00000
3 Stretch 2 12 1.10814 -0.00000
4 Stretch 3 4 1.39747 -0.00000
5 Stretch 3 11 1.39307 -0.00000
6 Stretch 4 5 1.37989 -0.00000
7 Stretch 4 13 1.08005 0.00000
8 Stretch 5 6 1.39860 0.00000
9 Stretch 5 14 1.08415 0.00000
10 Stretch 6 7 1.36769 0.00001
11 Stretch 6 8 1.40597 0.00000
12 Stretch 7 15 0.96217 0.00000
13 Stretch 8 9 1.36331 -0.00000
14 Stretch 8 11 1.39169 0.00001
15 Stretch 9 10 1.43219 -0.00000
16 Stretch 10 16 1.08649 -0.00000
17 Stretch 10 17 1.08590 -0.00000
18 Stretch 10 18 1.09076 -0.00000
19 Stretch 11 19 1.08233 -0.00000
20 Bend 1 2 3 124.99518 -0.00000
21 Bend 1 2 12 120.38047 -0.00000
22 Bend 2 3 4 121.15531 0.00000
23 Bend 2 3 11 119.43608 -0.00000
24 Bend 3 2 12 114.62434 0.00001
25 Bend 3 4 5 119.20506 -0.00001
26 Bend 3 4 13 119.47485 -0.00000
27 Bend 3 11 8 122.11051 0.00001
28 Bend 3 11 19 120.41181 -0.00000
29 Bend 4 3 11 119.40768 0.00000
30 Bend 4 5 6 121.44492 0.00001
31 Bend 4 5 14 120.18491 0.00000
32 Bend 5 4 13 121.31897 0.00001
33 Bend 5 6 7 120.88428 -0.00002
34 Bend 5 6 8 119.87756 -0.00000
35 Bend 6 5 14 118.36347 -0.00001
36 Bend 6 7 15 109.22131 -0.00001
37 Bend 6 8 9 126.38524 0.00006
38 Bend 6 8 11 117.93134 -0.00001
39 Bend 7 6 8 119.22663 0.00002
40 Bend 8 9 10 121.37250 0.00007
41 Bend 8 11 19 117.47756 -0.00000
42 Bend 9 8 11 115.63565 -0.00005
43 Bend 9 10 16 104.95475 -0.00002
44 Bend 9 10 17 111.85255 -0.00000
45 Bend 9 10 18 110.90621 0.00002
46 Bend 16 10 17 109.97453 -0.00000
47 Bend 16 10 18 109.42558 0.00001
48 Bend 17 10 18 109.62181 -0.00001
49 Torsion 1 2 3 4 0.14597 0.00000
50 Torsion 1 2 3 11 -179.49946 -0.00001
51 Torsion 2 3 4 5 179.52900 -0.00001
52 Torsion 2 3 4 13 -0.09239 -0.00001
53 Torsion 2 3 11 8 -179.97618 -0.00000
54 Torsion 2 3 11 19 0.15554 -0.00000
55 Torsion 3 4 5 6 -0.01772 0.00002
56 Torsion 3 4 5 14 -179.06056 -0.00001
57 Torsion 3 11 8 6 0.90953 0.00000
58 Torsion 3 11 8 9 178.55749 0.00007
59 Torsion 4 3 2 12 -179.82737 0.00000
60 Torsion 4 3 11 8 0.37213 -0.00002
61 Torsion 4 3 11 19 -179.49615 -0.00002
62 Torsion 4 5 6 7 -177.42943 -0.00006
63 Torsion 4 5 6 8 1.32555 -0.00004
64 Torsion 5 4 3 11 -0.82548 0.00001
65 Torsion 5 6 7 15 -1.59198 -0.00003
66 Torsion 5 6 8 9 -179.10051 -0.00005
67 Torsion 5 6 8 11 -1.73472 0.00003
68 Torsion 6 5 4 13 179.59646 0.00002
69 Torsion 6 8 9 10 -30.15777 0.00081
70 Torsion 6 8 11 19 -179.21851 -0.00000
71 Torsion 7 6 5 14 1.63033 -0.00003
72 Torsion 7 6 8 9 -0.32486 -0.00003
73 Torsion 7 6 8 11 177.04092 0.00005
74 Torsion 8 6 5 14 -179.61470 -0.00001
75 Torsion 8 6 7 15 179.64505 -0.00005
76 Torsion 8 9 10 16 -168.09200 -0.00023
77 Torsion 8 9 10 17 72.69424 -0.00022
78 Torsion 8 9 10 18 -50.02319 -0.00022
79 Torsion 9 8 11 19 -1.57055 0.00007
80 Torsion 10 9 8 11 152.42366 0.00074
81 Torsion 11 3 2 12 0.52720 -0.00002
82 Torsion 11 3 4 13 179.55313 0.00001
83 Torsion 13 4 5 14 0.55361 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 3.9D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29712E-07
Largest S eigenvalue : 8.45216E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.30D-07 1.60D-06 3.57D-06 6.04D-06 8.45D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2397.8
Time prior to 1st pass: 2397.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4914001781 -1.12D+03 4.63D-05 6.03D-05 2402.7
d= 0,ls=0.0,diis 2 -535.4914108630 -1.07D-05 3.00D-06 4.49D-07 2407.7
d= 0,ls=0.0,diis 3 -535.4914109658 -1.03D-07 8.72D-07 1.02D-07 2412.7
Total DFT energy = -535.491410965814
One electron energy = -1881.121506597274
Coulomb energy = 836.474583971151
Exchange-Corr. energy = -72.238217997264
Nuclear repulsion energy = 581.393729657573
Numeric. integr. density = 79.999990803251
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019336D+01
MO Center= -2.9D-01, 1.3D+00, 7.3D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.444068 3 C s 60 0.355616 3 C s
88 -0.347322 4 C s 89 -0.278191 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097689D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467178 7 O s 184 0.320066 7 O s
238 0.182110 9 O s 176 -0.158540 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070939D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469891 9 O s 242 0.325557 9 O s
180 -0.200470 7 O s 184 -0.162974 7 O s
213 0.158600 8 C s 234 -0.158676 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046804D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483209 1 O s 10 0.315295 1 O s
35 0.215143 2 C s 2 -0.164862 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780890D-01
MO Center= 8.5D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221766 3 C s 296 0.216759 11 C s
93 0.209652 4 C s 122 0.198437 5 C s
151 0.173802 6 C s 209 0.172639 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804347D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.259716 8 C s 93 0.236776 4 C s
122 0.203595 5 C s 267 0.192349 10 C s
296 -0.178456 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784110D-01
MO Center= 3.8D-02, 5.2D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.271113 3 C s 151 -0.250021 6 C s
122 -0.209435 5 C s 296 0.174981 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111362D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332725 10 C s 93 -0.170136 4 C s
151 0.156697 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672366D-01
MO Center= 7.0D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218264 11 C s 35 0.201448 2 C s
151 0.174373 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445891D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229585 4 C s 35 -0.188974 2 C s
122 -0.188120 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805151D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223981 2 C s 209 0.171818 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745985D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194472 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343038D-01
MO Center= -9.2D-02, 8.6D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121591 9 O py 38 0.120333 2 C pz
321 0.111023 12 H s 96 -0.109514 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.087955D-01
MO Center= -1.4D-02, -5.1D-01, 6.8D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163261 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911665D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192150 3 C s 130 -0.154653 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815371D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181243 9 O px 268 0.180260 10 C px
243 0.156697 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594832D-01
MO Center= -3.6D-02, 6.8D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139245 6 C s 299 0.138015 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501835D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127565 7 O py 8 0.119407 1 O py
298 0.119550 11 C py 10 0.115727 1 O s
391 -0.115343 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449798D-01
MO Center= 4.7D-02, -7.3D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140135 10 C py 268 0.127578 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342419D-01
MO Center= 4.8D-01, -3.6D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192940 7 O px 185 0.168681 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216451D-01
MO Center= -8.1D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191289 1 O py 72 -0.179183 3 C s
182 -0.164138 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065923D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219226 1 O px 36 0.188501 2 C px
11 0.182073 1 O px
Vector 33 Occ=2.000000D+00 E=-3.958210D-01
MO Center= 3.2D-01, 2.5D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194257 7 O py 186 0.160009 7 O py
96 -0.150971 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857572D-01
MO Center= 7.5D-03, 2.2D-01, 1.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183284 4 C py 66 -0.154201 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703235D-01
MO Center= 1.4D-01, -6.9D-01, -3.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146255 7 O px 185 0.135895 7 O px
239 -0.131885 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437476D-01
MO Center= 1.2D-01, -6.1D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188192 9 O pz 245 0.174523 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.264362D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252899 9 O px 243 0.239030 9 O px
235 0.174183 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661427D-01
MO Center= 7.4D-02, 4.7D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188948 5 C px 297 -0.178754 11 C px
127 0.167384 5 C px 301 -0.156367 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620098D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325283 1 O pz 13 0.302992 1 O pz
5 0.225227 1 O pz 43 0.204995 2 C s
7 -0.179705 1 O px 11 -0.167521 1 O px
322 -0.164620 12 H s
Vector 40 Occ=2.000000D+00 E=-2.359350D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207415 9 O px 243 0.203662 9 O px
210 -0.162161 8 C px 214 -0.157560 8 C px
Vector 41 Occ=0.000000D+00 E=-6.740909D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274295 2 C px 156 0.208364 6 C px
11 -0.201618 1 O px 36 0.202379 2 C px
102 -0.188544 4 C px 7 -0.186216 1 O px
73 0.184107 3 C px 42 0.167014 2 C pz
152 0.156448 6 C px 158 0.153725 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.008770D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.530638 8 C py 305 -0.476821 11 C px
275 0.468244 10 C s 131 -0.432598 5 C px
220 0.429620 8 C pz 218 0.340764 8 C px
102 0.338123 4 C px 307 -0.316175 11 C pz
133 -0.297045 5 C pz 127 -0.280520 5 C px
Vector 43 Occ=0.000000D+00 E=-2.473244D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.717559 14 H s 275 -1.556589 10 C s
43 -1.092812 2 C s 353 1.088843 15 H s
133 1.072693 5 C pz 75 0.907763 3 C pz
131 -0.777626 5 C px 219 -0.698068 8 C py
383 0.575759 18 H s 132 -0.568921 5 C py
Vector 44 Occ=0.000000D+00 E=-3.144926D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.221067 10 C s 43 1.844043 2 C s
393 -1.613132 19 H s 383 -1.487894 18 H s
363 -1.387146 16 H s 130 -1.377252 5 C s
343 1.127899 14 H s 75 -1.074351 3 C pz
306 -1.052919 11 C py 307 1.046849 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.502173D-03
MO Center= -3.4D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.506695 3 C s 343 -2.392618 14 H s
43 2.347951 2 C s 133 -2.058803 5 C pz
393 -1.998662 19 H s 323 -1.956772 12 H s
75 -1.690446 3 C pz 130 -1.413433 5 C s
306 -1.380506 11 C py 131 1.352563 5 C px
Vector 46 Occ=0.000000D+00 E= 1.492577D-02
MO Center= -4.8D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.258515 5 C s 275 2.231926 10 C s
333 -2.210544 13 H s 393 2.088855 19 H s
43 -1.895696 2 C s 343 -1.673569 14 H s
72 -1.632053 3 C s 306 1.562280 11 C py
103 1.475590 4 C py 383 -1.242532 18 H s
Vector 47 Occ=0.000000D+00 E= 2.314131D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.473977 3 C s 130 -2.382551 5 C s
383 -2.384274 18 H s 363 2.164560 16 H s
275 -1.719043 10 C s 373 1.547624 17 H s
219 -1.214223 8 C py 75 -1.140444 3 C pz
102 0.945057 4 C px 104 -0.886997 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.731171D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.547762 3 C s 130 -5.324536 5 C s
323 2.868452 12 H s 104 -2.463707 4 C pz
43 -2.443801 2 C s 101 -2.190062 4 C s
162 1.833530 6 C pz 393 -1.785920 19 H s
74 1.420457 3 C py 159 1.398074 6 C s
Vector 49 Occ=0.000000D+00 E= 2.920286D-02
MO Center= 1.6D-01, -9.1D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.067474 5 C s 43 2.977505 2 C s
363 2.977547 16 H s 333 -2.712820 13 H s
103 2.692120 4 C py 275 2.623379 10 C s
159 -2.320498 6 C s 277 1.927914 10 C py
393 1.836434 19 H s 373 -1.795748 17 H s
Vector 50 Occ=0.000000D+00 E= 3.752530D-02
MO Center= -5.0D-02, -6.6D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.181199 2 C s 159 -2.375623 6 C s
383 2.358414 18 H s 75 -2.029901 3 C pz
373 -2.002115 17 H s 333 -1.747661 13 H s
72 -1.507884 3 C s 101 1.460413 4 C s
132 -1.243633 5 C py 103 1.224348 4 C py
Vector 51 Occ=0.000000D+00 E= 4.839203D-02
MO Center= -8.7D-02, -2.1D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.121800 3 C s 343 -3.613291 14 H s
393 -3.434988 19 H s 130 -3.258044 5 C s
363 3.191540 16 H s 373 -2.761199 17 H s
333 2.739553 13 H s 133 -2.447826 5 C pz
307 2.100572 11 C pz 103 -2.039554 4 C py
Vector 52 Occ=0.000000D+00 E= 5.667701D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.088439 14 H s 333 -4.237209 13 H s
132 -3.718547 5 C py 219 -3.016115 8 C py
101 2.738170 4 C s 103 2.723950 4 C py
393 -2.728155 19 H s 323 2.664151 12 H s
74 -2.215848 3 C py 353 -2.170585 15 H s
Vector 53 Occ=0.000000D+00 E= 6.013717D-02
MO Center= -1.1D-02, 3.6D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.883650 3 C s 130 -4.572629 5 C s
343 3.182000 14 H s 393 -2.976337 19 H s
104 -2.386676 4 C pz 333 -2.392217 13 H s
323 2.232384 12 H s 73 2.174801 3 C px
103 2.012071 4 C py 373 2.022047 17 H s
Vector 54 Occ=0.000000D+00 E= 6.678558D-02
MO Center= 5.3D-01, -7.3D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.321400 3 C s 43 -8.127440 2 C s
130 -6.196184 5 C s 101 -5.798500 4 C s
159 5.729530 6 C s 74 3.613838 3 C py
161 2.406069 6 C py 275 2.223272 10 C s
73 -1.960326 3 C px 46 1.840495 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.120159D-02
MO Center= -8.2D-01, 5.3D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.578948 3 C s 130 -8.476022 5 C s
101 -3.519532 4 C s 43 -3.231474 2 C s
104 -2.851677 4 C pz 75 -2.749463 3 C pz
159 2.403496 6 C s 307 2.363993 11 C pz
393 -2.322889 19 H s 102 2.228592 4 C px
Vector 56 Occ=0.000000D+00 E= 8.433725D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.126910 2 C s 75 -10.963206 3 C pz
159 -9.477344 6 C s 133 -8.522952 5 C pz
73 6.944504 3 C px 101 6.144409 4 C s
343 -5.642150 14 H s 131 5.519583 5 C px
130 -4.974474 5 C s 161 -4.401313 6 C py
Vector 57 Occ=0.000000D+00 E= 8.662794D-02
MO Center= -6.4D-02, 9.9D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.913914 2 C s 159 -8.963645 6 C s
101 6.517593 4 C s 75 -5.595017 3 C pz
72 -4.735721 3 C s 74 -3.981918 3 C py
333 -3.935379 13 H s 132 -3.890360 5 C py
133 -3.502844 5 C pz 103 3.021507 4 C py
Vector 58 Occ=0.000000D+00 E= 9.584835D-02
MO Center= -2.7D-01, -8.8D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.848871 2 C s 219 6.629319 8 C py
306 -4.303930 11 C py 275 3.982248 10 C s
75 -3.748693 3 C pz 373 3.560530 17 H s
133 -3.451283 5 C pz 383 -3.230252 18 H s
393 -3.230494 19 H s 130 -2.964445 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010596D-01
MO Center= 3.7D-01, -4.0D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.538309 2 C s 219 5.180958 8 C py
159 -3.300055 6 C s 306 -3.024397 11 C py
275 2.985343 10 C s 131 2.876185 5 C px
160 -2.819949 6 C px 343 -2.810139 14 H s
133 -2.496752 5 C pz 75 -2.265624 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055259D-01
MO Center= -1.3D-01, -6.3D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.176817 2 C s 75 -9.562979 3 C pz
159 -9.202449 6 C s 275 -7.513444 10 C s
133 -7.474968 5 C pz 393 -6.531307 19 H s
130 -6.283484 5 C s 73 5.775298 3 C px
162 5.190364 6 C pz 101 5.104287 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122878D-01
MO Center= 5.9D-01, 1.1D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.960180 2 C s 72 -13.623654 3 C s
159 -12.545215 6 C s 132 -6.237489 5 C py
343 5.801399 14 H s 101 5.472943 4 C s
46 -4.662537 2 C pz 75 -4.573974 3 C pz
74 -4.287071 3 C py 161 -4.034140 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142534D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.863438 3 C s 275 8.864850 10 C s
307 6.258891 11 C pz 393 -6.215503 19 H s
130 -5.373343 5 C s 306 -4.790635 11 C py
305 -4.396910 11 C px 323 -3.783422 12 H s
75 -3.372677 3 C pz 74 3.009109 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188403D-01
MO Center= 4.0D-01, 5.9D-01, -8.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.180328 3 C s 130 -10.369023 5 C s
159 7.550526 6 C s 275 6.804314 10 C s
43 -6.346631 2 C s 101 -5.813014 4 C s
74 5.601912 3 C py 104 -3.864711 4 C pz
103 3.516906 4 C py 343 -3.360182 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260503D-01
MO Center= 1.1D-02, -1.7D+00, -5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.088229 3 C s 43 -14.630317 2 C s
130 -14.501143 5 C s 275 -12.294381 10 C s
159 12.067245 6 C s 219 -8.535161 8 C py
101 -7.312239 4 C s 162 5.825722 6 C pz
74 5.597939 3 C py 307 4.910135 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280446D-01
MO Center= -2.9D-01, -8.6D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.891743 2 C s 159 -9.500459 6 C s
72 -6.781930 3 C s 275 -5.383765 10 C s
101 5.192142 4 C s 75 -4.692727 3 C pz
219 4.400326 8 C py 73 4.191883 3 C px
306 -4.185076 11 C py 161 -3.808303 6 C py
Vector 66 Occ=0.000000D+00 E= 1.315070D-01
MO Center= -2.2D-01, 3.2D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.880862 3 C s 130 -6.546690 5 C s
43 4.633897 2 C s 323 -3.975331 12 H s
104 -3.821968 4 C pz 363 3.410478 16 H s
74 3.270394 3 C py 219 3.251039 8 C py
277 2.810099 10 C py 131 2.706068 5 C px
Vector 67 Occ=0.000000D+00 E= 1.396027D-01
MO Center= -6.0D-02, -9.0D-01, 4.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.339958 16 H s 277 4.002956 10 C py
373 -3.451252 17 H s 275 2.877358 10 C s
305 -2.427343 11 C px 306 2.345958 11 C py
43 -2.198108 2 C s 162 2.154364 6 C pz
74 -2.128131 3 C py 383 -2.040702 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405655D-01
MO Center= -5.4D-01, -4.8D-01, 5.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.611388 3 C s 43 -13.119924 2 C s
159 11.676936 6 C s 101 -7.343998 4 C s
74 6.614322 3 C py 130 -6.343055 5 C s
75 5.534863 3 C pz 46 5.237164 2 C pz
161 4.273985 6 C py 220 4.280294 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.454919D-01
MO Center= -5.1D-01, 3.1D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.145538 2 C s 159 -10.504784 6 C s
132 -8.327825 5 C py 73 7.828331 3 C px
104 -7.617422 4 C pz 75 -7.337582 3 C pz
130 -7.263592 5 C s 46 -6.863939 2 C pz
323 6.153074 12 H s 393 -6.105200 19 H s
Vector 70 Occ=0.000000D+00 E= 1.492150D-01
MO Center= -3.0D-01, 2.5D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.791663 3 C s 130 -6.630609 5 C s
104 -5.490492 4 C pz 275 -4.958617 10 C s
323 4.951189 12 H s 103 -4.805968 4 C py
101 -4.667311 4 C s 159 4.554362 6 C s
102 4.149723 4 C px 393 -3.856380 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504903D-01
MO Center= 4.9D-01, 1.3D+00, -6.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.302302 2 C s 159 -9.495502 6 C s
103 8.886213 4 C py 132 -8.595705 5 C py
333 -8.637631 13 H s 75 -7.882881 3 C pz
101 7.512626 4 C s 130 -6.708662 5 C s
102 5.916365 4 C px 343 5.711145 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601339D-01
MO Center= 3.4D-02, 5.2D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.362587 14 H s 132 -7.213910 5 C py
72 -5.862790 3 C s 162 -5.744578 6 C pz
133 5.621110 5 C pz 220 4.520792 8 C pz
103 4.422092 4 C py 333 -3.760873 13 H s
43 3.436813 2 C s 393 -3.062805 19 H s
Vector 73 Occ=0.000000D+00 E= 1.638849D-01
MO Center= 4.8D-01, -2.1D-01, 2.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.117695 2 C s 72 -14.447000 3 C s
159 -13.411142 6 C s 75 -10.729833 3 C pz
101 9.664599 4 C s 130 5.896539 5 C s
133 -5.126955 5 C pz 74 -4.590263 3 C py
307 4.340064 11 C pz 219 -4.167258 8 C py
Vector 74 Occ=0.000000D+00 E= 1.642495D-01
MO Center= -4.4D-01, -1.0D+00, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.192231 3 C s 130 -24.640700 5 C s
104 -11.187361 4 C pz 101 -10.828561 4 C s
74 9.637572 3 C py 43 -9.359260 2 C s
393 -9.060723 19 H s 159 8.850805 6 C s
102 7.008385 4 C px 323 5.614343 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708253D-01
MO Center= 3.6D-01, -5.7D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.872480 3 C s 103 5.198205 4 C py
130 -4.924234 5 C s 43 -4.514860 2 C s
333 -4.366781 13 H s 306 3.879325 11 C py
343 3.500610 14 H s 307 3.349100 11 C pz
132 -3.142743 5 C py 45 2.932421 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809578D-01
MO Center= -4.2D-01, 5.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.789927 2 C s 130 -9.378455 5 C s
72 6.844849 3 C s 75 -6.532001 3 C pz
133 -6.128056 5 C pz 102 5.923234 4 C px
333 5.781852 13 H s 159 -4.944557 6 C s
103 -4.900570 4 C py 104 -4.878941 4 C pz
Vector 77 Occ=0.000000D+00 E= 1.823264D-01
MO Center= 5.0D-01, -1.1D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.583958 5 C s 43 -18.534959 2 C s
104 14.868512 4 C pz 72 -13.821528 3 C s
75 12.181034 3 C pz 159 9.957033 6 C s
132 8.408275 5 C py 73 -7.747289 3 C px
102 -7.639041 4 C px 131 -6.434958 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928459D-01
MO Center= 1.7D-01, 1.8D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.904220 2 C s 72 -17.250581 3 C s
159 -15.197839 6 C s 101 9.090335 4 C s
46 -6.071209 2 C pz 73 5.404114 3 C px
131 5.031659 5 C px 74 -4.630552 3 C py
104 -4.590146 4 C pz 130 4.348502 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977670D-01
MO Center= -8.2D-02, -3.2D-02, 9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.567865 2 C s 75 -10.640436 3 C pz
159 -10.545635 6 C s 130 -10.459639 5 C s
73 10.188277 3 C px 161 -7.896242 6 C py
131 7.492896 5 C px 306 -6.559231 11 C py
133 -6.472977 5 C pz 104 -5.828439 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023807D-01
MO Center= 2.5D-01, 1.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.333882 3 C s 130 -37.319342 5 C s
104 -16.903375 4 C pz 101 -13.909612 4 C s
74 10.958907 3 C py 102 9.860999 4 C px
159 9.880983 6 C s 43 -8.073027 2 C s
161 6.785187 6 C py 132 -5.683151 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072581D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.734120 3 C s 130 -31.710041 5 C s
133 -14.406469 5 C pz 219 13.575207 8 C py
74 12.668991 3 C py 75 -12.727176 3 C pz
162 10.517207 6 C pz 104 -10.424968 4 C pz
101 -9.989780 4 C s 275 9.342802 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242280D-01
MO Center= -2.8D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.061107 2 C s 159 -16.265516 6 C s
72 -11.848023 3 C s 132 -9.948886 5 C py
219 -8.548447 8 C py 104 -8.323283 4 C pz
46 -7.545198 2 C pz 162 6.184243 6 C pz
101 5.968115 4 C s 102 5.695854 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350206D-01
MO Center= 4.3D-01, -4.3D-01, 2.3D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.179137 3 C s 219 -12.659906 8 C py
275 -11.611152 10 C s 130 -8.966124 5 C s
73 7.005213 3 C px 220 -5.808818 8 C pz
104 -5.008235 4 C pz 75 -4.858383 3 C pz
213 4.407512 8 C s 217 4.306295 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411088D-01
MO Center= 3.8D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.978411 5 C s 72 47.492332 3 C s
104 -26.206611 4 C pz 75 -24.029212 3 C pz
43 18.842647 2 C s 102 18.370021 4 C px
133 -15.669204 5 C pz 132 -14.036008 5 C py
73 12.680047 3 C px 103 11.445619 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460948D-01
MO Center= 5.6D-02, -8.2D-02, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.291774 3 C s 101 -14.416710 4 C s
130 -14.356284 5 C s 159 13.371180 6 C s
43 -12.410309 2 C s 275 11.084292 10 C s
74 9.855069 3 C py 219 8.503903 8 C py
75 7.561147 3 C pz 104 -7.227393 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519153D-01
MO Center= 4.7D-01, -7.5D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.639820 5 C s 72 22.453828 3 C s
104 -12.466879 4 C pz 75 -11.750401 3 C pz
132 -10.984173 5 C py 73 10.746204 3 C px
219 -10.041696 8 C py 43 9.832343 2 C s
133 -6.831066 5 C pz 306 6.809566 11 C py
Vector 87 Occ=0.000000D+00 E= 2.577434D-01
MO Center= 2.3D-01, 2.6D-01, 7.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.197031 3 C s 130 -19.069714 5 C s
104 -11.979863 4 C pz 219 10.656975 8 C py
306 -8.518934 11 C py 101 -7.672907 4 C s
74 7.512848 3 C py 393 -5.892265 19 H s
102 4.941641 4 C px 73 4.768655 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617214D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.206514 2 C s 72 -44.235045 3 C s
159 -41.026800 6 C s 101 25.780741 4 C s
75 -20.642551 3 C pz 74 -16.213777 3 C py
161 -14.976306 6 C py 73 12.669962 3 C px
162 -10.708487 6 C pz 130 10.515145 5 C s
Vector 89 Occ=0.000000D+00 E= 2.671002D-01
MO Center= -3.4D-01, 1.1D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.293122 2 C s 159 -38.409966 6 C s
72 -25.046671 3 C s 75 -25.018792 3 C pz
101 21.948938 4 C s 132 -18.198719 5 C py
73 14.676062 3 C px 275 10.824907 10 C s
104 -9.776966 4 C pz 74 -9.122471 3 C py
Vector 90 Occ=0.000000D+00 E= 2.722990D-01
MO Center= -2.9D-01, 5.7D-01, 7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.552976 3 C s 130 -15.314384 5 C s
43 -10.790775 2 C s 101 -7.797510 4 C s
159 7.679701 6 C s 275 7.495181 10 C s
133 -7.231230 5 C pz 162 7.042088 6 C pz
307 7.065632 11 C pz 74 5.706892 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771132D-01
MO Center= 7.5D-01, 7.1D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.637841 2 C s 159 -29.665335 6 C s
75 -22.959020 3 C pz 133 -16.272064 5 C pz
73 14.033936 3 C px 101 13.577009 4 C s
130 -13.300899 5 C s 104 -11.599288 4 C pz
131 10.155307 5 C px 161 -8.795219 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872615D-01
MO Center= -1.6D-02, -2.8D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.798090 3 C s 130 -24.926300 5 C s
275 -17.655748 10 C s 104 -13.960023 4 C pz
219 -10.131810 8 C py 102 8.811204 4 C px
132 -8.014570 5 C py 75 -7.186790 3 C pz
133 -6.481169 5 C pz 307 6.220287 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901748D-01
MO Center= -1.8D-01, 3.5D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.040492 2 C s 130 -19.327070 5 C s
75 -15.003895 3 C pz 72 13.524268 3 C s
275 -13.335761 10 C s 132 -12.287569 5 C py
104 -11.834650 4 C pz 159 -10.502664 6 C s
73 9.221888 3 C px 102 7.473988 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935600D-01
MO Center= 1.4D-02, 7.5D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.495757 3 C pz 307 10.322959 11 C pz
219 -10.245431 8 C py 220 -10.294547 8 C pz
72 10.133718 3 C s 130 -8.694153 5 C s
133 -7.594748 5 C pz 73 6.071824 3 C px
162 5.941921 6 C pz 104 -5.702333 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045585D-01
MO Center= -4.6D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.253589 5 C s 43 -28.394817 2 C s
72 -26.566530 3 C s 104 25.593285 4 C pz
75 22.724782 3 C pz 132 21.365595 5 C py
159 16.691079 6 C s 102 -16.304087 4 C px
73 -13.580751 3 C px 46 9.593644 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135779D-01
MO Center= -3.1D-01, -1.3D+00, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.212038 3 C s 130 -12.044526 5 C s
43 -11.862471 2 C s 159 9.987925 6 C s
101 -8.415209 4 C s 74 7.241055 3 C py
275 5.616865 10 C s 161 4.924750 6 C py
160 -3.755733 6 C px 213 -3.714918 8 C s
Vector 97 Occ=0.000000D+00 E= 3.230832D-01
MO Center= -4.8D-02, -4.4D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.937934 3 C s 130 -32.320245 5 C s
43 -21.775792 2 C s 159 20.188516 6 C s
101 -17.485204 4 C s 104 -14.640109 4 C pz
74 13.321320 3 C py 161 9.882158 6 C py
102 9.331219 4 C px 219 -6.574537 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291413D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.582050 3 C s 130 -32.180277 5 C s
43 17.653485 2 C s 104 -15.700345 4 C pz
75 -13.465410 3 C pz 133 -13.467626 5 C pz
74 12.545013 3 C py 102 9.879566 4 C px
73 8.273214 3 C px 131 8.001722 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388632D-01
MO Center= 4.0D-01, -6.8D-03, 9.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.157957 5 C s 72 -8.249921 3 C s
246 -6.017989 9 O s 132 5.814222 5 C py
161 -5.748399 6 C py 104 5.696453 4 C pz
343 -5.366012 14 H s 101 5.300787 4 C s
219 5.153115 8 C py 126 5.099909 5 C s
Vector 100 Occ=0.000000D+00 E= 3.486811D-01
MO Center= 4.3D-01, -3.8D-01, -7.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.262921 2 C s 159 -16.954112 6 C s
72 -16.673852 3 C s 74 -13.552173 3 C py
219 -11.662445 8 C py 101 10.512309 4 C s
132 -10.512073 5 C py 306 9.709427 11 C py
75 -6.248097 3 C pz 103 5.729666 4 C py
Vector 101 Occ=0.000000D+00 E= 3.574865D-01
MO Center= 6.1D-01, -2.5D-01, -5.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.191238 2 C s 72 -20.695766 3 C s
159 -18.126837 6 C s 75 -11.627482 3 C pz
103 -11.469045 4 C py 101 10.829594 4 C s
161 -10.180814 6 C py 246 -8.322075 9 O s
130 7.832876 5 C s 73 7.454129 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596155D-01
MO Center= -4.3D-01, 7.9D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.817873 3 C s 130 -22.729955 5 C s
159 21.672453 6 C s 43 -19.042019 2 C s
74 18.201766 3 C py 101 -15.968208 4 C s
306 -10.367312 11 C py 104 -8.195637 4 C pz
275 7.775589 10 C s 393 -6.518604 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634249D-01
MO Center= 1.3D-01, -8.1D-04, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.990508 2 C s 130 -12.304879 5 C s
104 -9.537984 4 C pz 132 -8.001182 5 C py
159 -7.772139 6 C s 75 -7.476214 3 C pz
102 6.236101 4 C px 72 5.742323 3 C s
103 5.376665 4 C py 188 -4.766698 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662523D-01
MO Center= -4.4D-02, 1.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.679016 2 C s 159 -20.317187 6 C s
75 -12.388909 3 C pz 162 -9.845645 6 C pz
104 -9.450857 4 C pz 72 -9.075338 3 C s
101 8.149154 4 C s 130 -8.073214 5 C s
73 7.788529 3 C px 161 -7.812218 6 C py
Vector 105 Occ=0.000000D+00 E= 3.809639D-01
MO Center= 9.6D-02, 1.2D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.855248 5 C s 72 21.521136 3 C s
43 10.590317 2 C s 104 -8.916719 4 C pz
132 -8.219465 5 C py 74 7.810664 3 C py
75 -7.558599 3 C pz 188 7.168242 7 O s
14 -5.962574 1 O s 102 5.966202 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864183D-01
MO Center= -2.8D-01, 2.3D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.457741 3 C s 130 -10.842888 5 C s
104 -5.735275 4 C pz 68 4.899145 3 C s
103 4.188259 4 C py 75 -3.694356 3 C pz
102 3.610078 4 C px 300 -3.432629 11 C s
275 -2.992680 10 C s 97 2.945581 4 C s
Vector 107 Occ=0.000000D+00 E= 3.925020D-01
MO Center= 3.1D-01, -3.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.726964 3 C s 159 23.194450 6 C s
43 -22.863926 2 C s 101 -16.103462 4 C s
130 -14.455639 5 C s 74 13.527213 3 C py
219 9.350491 8 C py 275 9.383315 10 C s
75 8.443572 3 C pz 306 -6.965460 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291343D-01
MO Center= -2.3D-01, -5.3D-01, 5.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.911852 5 C s 72 -12.167332 3 C s
75 11.913532 3 C pz 43 -10.629542 2 C s
104 8.187472 4 C pz 159 8.107285 6 C s
73 -7.286782 3 C px 133 6.622745 5 C pz
300 6.314822 11 C s 102 -5.351711 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382850D-01
MO Center= -2.1D-02, -7.9D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.086823 2 C s 159 -8.063917 6 C s
72 -6.614843 3 C s 75 -4.921363 3 C pz
306 -4.686457 11 C py 39 -4.616846 2 C s
300 4.425638 11 C s 219 3.785107 8 C py
188 3.731154 7 O s 101 3.558611 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478852D-01
MO Center= 3.1D-01, -2.3D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.714571 2 C s 159 -27.932500 6 C s
75 -20.750757 3 C pz 101 15.032598 4 C s
72 -13.460645 3 C s 73 12.275377 3 C px
74 -10.219332 3 C py 188 8.750266 7 O s
132 -8.602332 5 C py 133 -8.242709 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606393D-01
MO Center= 4.2D-02, 1.2D+00, 2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.005459 5 C s 72 -11.953225 3 C s
75 7.492980 3 C pz 104 5.767737 4 C pz
132 4.650154 5 C py 213 4.577836 8 C s
73 -4.492768 3 C px 14 -4.437262 1 O s
43 -4.338825 2 C s 219 -4.300319 8 C py
Vector 112 Occ=0.000000D+00 E= 4.662678D-01
MO Center= 7.9D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.491421 2 C s 300 6.808493 11 C s
159 -6.118474 6 C s 188 5.460621 7 O s
155 -5.388231 6 C s 97 -4.568753 4 C s
162 4.572270 6 C pz 213 -4.113338 8 C s
130 -3.697893 5 C s 75 -3.361603 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803340D-01
MO Center= -5.1D-01, 9.7D-01, 7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.840434 3 C s 43 -15.838235 2 C s
159 13.093336 6 C s 130 -10.493643 5 C s
39 -7.485737 2 C s 101 -7.160898 4 C s
14 5.436186 1 O s 126 5.301162 5 C s
188 -5.016890 7 O s 74 4.989524 3 C py
Vector 114 Occ=0.000000D+00 E= 4.841708D-01
MO Center= 1.3D-01, 6.1D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.661841 2 C s 219 -4.284938 8 C py
300 4.227451 11 C s 126 4.055386 5 C s
75 -3.998014 3 C pz 97 -4.005600 4 C s
159 -3.710923 6 C s 271 -3.294961 10 C s
101 3.148301 4 C s 275 -3.124386 10 C s
Vector 115 Occ=0.000000D+00 E= 5.045043D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.620245 4 C s 75 12.460174 3 C pz
130 12.018691 5 C s 43 -9.795561 2 C s
126 -8.243857 5 C s 159 8.229535 6 C s
73 -7.887071 3 C px 132 7.313706 5 C py
300 6.984915 11 C s 72 -5.938140 3 C s
center of mass
--------------
x = 0.06317480 y = 0.06882839 z = 0.08853853
moments of inertia (a.u.)
------------------
2949.526181299610 383.835617004666 677.443042605763
383.835617004666 1630.461603316911 -892.435792903138
677.443042605763 -892.435792903138 2143.343184827521
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.628014 -2.705068 -2.705068 6.038149
1 0 1 0 -0.866807 -0.664456 -0.664456 0.462105
1 0 0 1 -1.522419 -1.921769 -1.921769 2.321118
2 2 0 0 -47.753820 -136.329010 -136.329010 224.904200
2 1 1 0 5.495911 98.815177 98.815177 -192.134443
2 1 0 1 -1.851909 181.340544 181.340544 -364.532997
2 0 2 0 -51.895751 -500.158619 -500.158619 948.421486
2 0 1 1 -6.289828 -239.179950 -239.179950 472.070072
2 0 0 2 -46.110792 -355.299226 -355.299226 664.487659
Line search:
step= 1.00 grad=-2.0D-06 hess= 3.2D-07 energy= -535.491411 mode=accept
new step= 1.00 predicted energy= -535.491411
--------
Step 47
--------
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 -1.33922725 2.73713367 2.50831429
2 C 6.0000 -1.22372711 1.55679336 2.26031693
3 C 6.0000 -0.52192758 1.00439532 1.08894591
4 C 6.0000 0.08514789 1.84135653 0.14879824
5 C 6.0000 0.74037461 1.28042927 -0.92829499
6 C 6.0000 0.80986018 -0.10600336 -1.09870667
7 O 8.0000 1.50658447 -0.65117422 -2.14175746
8 C 6.0000 0.17951693 -0.95770012 -0.17457663
9 O 8.0000 0.17677138 -2.32069801 -0.20237453
10 C 6.0000 0.25365129 -3.04137102 -1.43764557
11 C 6.0000 -0.46852671 -0.37624678 0.91111594
12 H 1.0000 -1.66209211 0.79646109 2.93686274
13 H 1.0000 0.03817025 2.91215327 0.28180725
14 H 1.0000 1.23003736 1.91434076 -1.65888918
15 H 1.0000 1.86903524 0.05578463 -2.68453160
16 H 1.0000 0.01090896 -4.06829120 -1.17878686
17 H 1.0000 1.24775572 -2.99341438 -1.87208585
18 H 1.0000 -0.47766709 -2.66525524 -2.15413987
19 H 1.0000 -0.94014295 -1.03925392 1.62486878
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3937296576
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0381493302 0.4621053322 2.3211178824
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29712E-07
Largest S eigenvalue : 8.45216E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.30D-07 1.60D-06 3.57D-06 6.04D-06 8.45D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2413.0
Time prior to 1st pass: 2413.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4914109701 -1.12D+03 1.22D-06 7.24D-08 2417.9
d= 0,ls=0.0,diis 2 -535.4914109442 2.59D-08 8.31D-07 3.27D-07 2422.9
Total DFT energy = -535.491410944151
One electron energy = -1881.121607978903
Coulomb energy = 836.474739306627
Exchange-Corr. energy = -72.238271929447
Nuclear repulsion energy = 581.393729657573
Numeric. integr. density = 79.999990802882
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019336D+01
MO Center= -2.8D-01, 1.3D+00, 7.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.440203 3 C s 60 0.352522 3 C s
88 -0.352231 4 C s 89 -0.282122 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097674D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467100 7 O s 184 0.320004 7 O s
238 0.182290 9 O s 176 -0.158514 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070946D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469825 9 O s 242 0.325521 9 O s
180 -0.200646 7 O s 184 -0.163095 7 O s
213 0.158618 8 C s 234 -0.158654 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046821D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483217 1 O s 10 0.315299 1 O s
35 0.215136 2 C s 2 -0.164864 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780833D-01
MO Center= 8.4D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221781 3 C s 296 0.216779 11 C s
93 0.209645 4 C s 122 0.198413 5 C s
151 0.173782 6 C s 209 0.172650 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804339D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.259806 8 C s 93 0.236809 4 C s
122 0.203370 5 C s 267 0.192410 10 C s
296 -0.178261 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784044D-01
MO Center= 3.9D-02, 5.2D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.271032 3 C s 151 -0.249972 6 C s
122 -0.209660 5 C s 296 0.175156 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111373D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332726 10 C s 93 -0.170154 4 C s
151 0.156689 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672340D-01
MO Center= 7.0D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218255 11 C s 35 0.201484 2 C s
151 0.174403 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445827D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229578 4 C s 35 -0.188954 2 C s
122 -0.188148 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805167D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223955 2 C s 209 0.171791 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745882D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194502 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343022D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121592 9 O py 38 0.120350 2 C pz
321 0.111038 12 H s 96 -0.109504 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.087987D-01
MO Center= -1.4D-02, -5.1D-01, 6.8D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163259 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911656D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192161 3 C s 130 -0.154665 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815406D-01
MO Center= 3.5D-01, -2.1D+00, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181264 9 O px 268 0.180280 10 C px
243 0.156714 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594824D-01
MO Center= -3.6D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139246 6 C s 299 0.137976 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501831D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127384 7 O py 8 0.119569 1 O py
298 0.119535 11 C py 10 0.115859 1 O s
391 -0.115387 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449824D-01
MO Center= 4.7D-02, -7.3D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.140084 10 C py 268 0.127483 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342359D-01
MO Center= 4.8D-01, -3.6D-01, -8.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192924 7 O px 185 0.168669 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216471D-01
MO Center= -8.1D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191232 1 O py 72 -0.179153 3 C s
182 -0.164097 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065978D-01
MO Center= -7.0D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219255 1 O px 36 0.188503 2 C px
11 0.182095 1 O px
Vector 33 Occ=2.000000D+00 E=-3.958154D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194288 7 O py 186 0.160038 7 O py
96 -0.150989 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857562D-01
MO Center= 7.7D-03, 2.2D-01, 1.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183269 4 C py 66 -0.154170 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703246D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146273 7 O px 185 0.135912 7 O px
239 -0.131904 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437487D-01
MO Center= 1.2D-01, -6.1D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188182 9 O pz 245 0.174515 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.264394D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252902 9 O px 243 0.239032 9 O px
235 0.174185 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661388D-01
MO Center= 7.4D-02, 4.7D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188951 5 C px 297 -0.178740 11 C px
127 0.167380 5 C px 301 -0.156358 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620240D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325281 1 O pz 13 0.302987 1 O pz
5 0.225226 1 O pz 43 0.205002 2 C s
7 -0.179631 1 O px 11 -0.167450 1 O px
322 -0.164599 12 H s
Vector 40 Occ=2.000000D+00 E=-2.359327D-01
MO Center= 2.5D-01, -2.9D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207396 9 O px 243 0.203645 9 O px
210 -0.162169 8 C px 214 -0.157566 8 C px
Vector 41 Occ=0.000000D+00 E=-6.741051D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274320 2 C px 156 0.208351 6 C px
11 -0.201623 1 O px 36 0.202397 2 C px
102 -0.188546 4 C px 7 -0.186221 1 O px
73 0.184087 3 C px 42 0.167029 2 C pz
152 0.156438 6 C px 158 0.153712 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.008367D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.530674 8 C py 305 -0.476862 11 C px
275 0.468326 10 C s 131 -0.432586 5 C px
220 0.429636 8 C pz 218 0.340789 8 C px
102 0.338115 4 C px 307 -0.316187 11 C pz
133 -0.297053 5 C pz 127 -0.280512 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472846D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.717650 14 H s 275 -1.556826 10 C s
43 -1.093013 2 C s 353 1.088852 15 H s
133 1.072796 5 C pz 75 0.907908 3 C pz
131 -0.777708 5 C px 219 -0.698140 8 C py
383 0.575835 18 H s 132 -0.568907 5 C py
Vector 44 Occ=0.000000D+00 E=-3.144614D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.220828 10 C s 43 1.843989 2 C s
393 -1.613338 19 H s 383 -1.487746 18 H s
363 -1.387208 16 H s 130 -1.377182 5 C s
343 1.127800 14 H s 75 -1.074300 3 C pz
306 -1.053042 11 C py 307 1.046948 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.502191D-03
MO Center= -3.4D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.506721 3 C s 343 -2.392346 14 H s
43 2.348088 2 C s 133 -2.058750 5 C pz
393 -1.998707 19 H s 323 -1.956959 12 H s
75 -1.690424 3 C pz 130 -1.413522 5 C s
306 -1.380551 11 C py 131 1.352487 5 C px
Vector 46 Occ=0.000000D+00 E= 1.492658D-02
MO Center= -4.6D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.258088 5 C s 275 2.231743 10 C s
333 -2.210916 13 H s 393 2.088576 19 H s
43 -1.895436 2 C s 343 -1.673718 14 H s
72 -1.631483 3 C s 306 1.562104 11 C py
103 1.475872 4 C py 383 -1.242474 18 H s
Vector 47 Occ=0.000000D+00 E= 2.314172D-02
MO Center= -1.3D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.473365 3 C s 130 -2.382041 5 C s
383 -2.384148 18 H s 363 2.164560 16 H s
275 -1.718817 10 C s 373 1.547382 17 H s
219 -1.214121 8 C py 75 -1.140349 3 C pz
102 0.944990 4 C px 104 -0.886737 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.731108D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.547705 3 C s 130 -5.323601 5 C s
323 2.868814 12 H s 104 -2.463463 4 C pz
43 -2.444782 2 C s 101 -2.190244 4 C s
162 1.833232 6 C pz 393 -1.786760 19 H s
74 1.420352 3 C py 159 1.398908 6 C s
Vector 49 Occ=0.000000D+00 E= 2.920311D-02
MO Center= 1.6D-01, -9.1D-01, -1.1D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.069439 5 C s 43 2.976198 2 C s
363 2.977485 16 H s 333 -2.712895 13 H s
103 2.692313 4 C py 275 2.623044 10 C s
159 -2.319698 6 C s 277 1.927762 10 C py
393 1.835759 19 H s 373 -1.795330 17 H s
Vector 50 Occ=0.000000D+00 E= 3.752564D-02
MO Center= -5.0D-02, -6.6D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.181146 2 C s 159 -2.375609 6 C s
383 2.358437 18 H s 75 -2.029847 3 C pz
373 -2.002169 17 H s 333 -1.747766 13 H s
72 -1.508030 3 C s 101 1.460417 4 C s
132 -1.243691 5 C py 103 1.224420 4 C py
Vector 51 Occ=0.000000D+00 E= 4.839144D-02
MO Center= -8.7D-02, -2.1D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.121669 3 C s 343 -3.612809 14 H s
393 -3.435102 19 H s 130 -3.258036 5 C s
363 3.191578 16 H s 373 -2.761279 17 H s
333 2.738823 13 H s 133 -2.447660 5 C pz
307 2.100676 11 C pz 103 -2.039065 4 C py
Vector 52 Occ=0.000000D+00 E= 5.667756D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.089210 14 H s 333 -4.237670 13 H s
132 -3.718742 5 C py 219 -3.015940 8 C py
101 2.737701 4 C s 103 2.724381 4 C py
393 -2.728339 19 H s 323 2.664322 12 H s
74 -2.215597 3 C py 353 -2.170813 15 H s
Vector 53 Occ=0.000000D+00 E= 6.013738D-02
MO Center= -1.1D-02, 3.6D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.884310 3 C s 130 -4.573029 5 C s
343 3.181460 14 H s 393 -2.975923 19 H s
104 -2.386750 4 C pz 333 -2.391663 13 H s
323 2.231977 12 H s 73 2.174800 3 C px
373 2.022294 17 H s 103 2.011772 4 C py
Vector 54 Occ=0.000000D+00 E= 6.678715D-02
MO Center= 5.3D-01, -7.3D-02, -3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.324485 3 C s 43 -8.128622 2 C s
130 -6.198482 5 C s 101 -5.799649 4 C s
159 5.730380 6 C s 74 3.614620 3 C py
161 2.406252 6 C py 275 2.223541 10 C s
73 -1.959933 3 C px 46 1.840802 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.120220D-02
MO Center= -8.2D-01, 5.3D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.576646 3 C s 130 -8.474472 5 C s
101 -3.518302 4 C s 43 -3.229832 2 C s
104 -2.851285 4 C pz 75 -2.749648 3 C pz
159 2.402363 6 C s 307 2.363694 11 C pz
393 -2.322574 19 H s 102 2.228191 4 C px
Vector 56 Occ=0.000000D+00 E= 8.434006D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.122729 2 C s 75 -10.961411 3 C pz
159 -9.474533 6 C s 133 -8.521728 5 C pz
73 6.943604 3 C px 101 6.142415 4 C s
343 -5.642414 14 H s 131 5.519016 5 C px
130 -4.973790 5 C s 161 -4.401145 6 C py
Vector 57 Occ=0.000000D+00 E= 8.662852D-02
MO Center= -6.4D-02, 9.9D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.919280 2 C s 159 -8.966628 6 C s
101 6.519565 4 C s 75 -5.598915 3 C pz
72 -4.735015 3 C s 74 -3.982470 3 C py
333 -3.935110 13 H s 132 -3.891370 5 C py
133 -3.505688 5 C pz 103 3.021677 4 C py
Vector 58 Occ=0.000000D+00 E= 9.584791D-02
MO Center= -2.7D-01, -8.8D-01, 2.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.850596 2 C s 219 6.629418 8 C py
306 -4.304133 11 C py 275 3.982176 10 C s
75 -3.749423 3 C pz 373 3.560511 17 H s
133 -3.451773 5 C pz 383 -3.230057 18 H s
393 -3.230673 19 H s 130 -2.964764 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010604D-01
MO Center= 3.7D-01, -4.0D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.541350 2 C s 219 5.180616 8 C py
159 -3.302206 6 C s 306 -3.024678 11 C py
275 2.984742 10 C s 131 2.876491 5 C px
160 -2.819915 6 C px 343 -2.810080 14 H s
133 -2.497571 5 C pz 75 -2.267035 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055267D-01
MO Center= -1.3D-01, -6.3D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.179736 2 C s 75 -9.563994 3 C pz
159 -9.204664 6 C s 275 -7.513805 10 C s
133 -7.474997 5 C pz 393 -6.531500 19 H s
130 -6.283577 5 C s 73 5.775993 3 C px
162 5.190273 6 C pz 101 5.105581 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122896D-01
MO Center= 5.9D-01, 1.1D+00, -7.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.958458 2 C s 72 -13.625128 3 C s
159 -12.544258 6 C s 132 -6.236887 5 C py
343 5.801885 14 H s 101 5.472509 4 C s
46 -4.662280 2 C pz 75 -4.572533 3 C pz
74 -4.287410 3 C py 161 -4.034059 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142527D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.865435 3 C s 275 8.864795 10 C s
307 6.258680 11 C pz 393 -6.215294 19 H s
130 -5.373362 5 C s 306 -4.790504 11 C py
305 -4.396825 11 C px 323 -3.783753 12 H s
75 -3.371402 3 C pz 74 3.009931 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188408D-01
MO Center= 4.0D-01, 5.9D-01, -8.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.181947 3 C s 130 -10.369734 5 C s
159 7.551433 6 C s 275 6.803962 10 C s
43 -6.347706 2 C s 101 -5.813603 4 C s
74 5.602453 3 C py 104 -3.864810 4 C pz
103 3.517107 4 C py 343 -3.360391 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260501D-01
MO Center= 1.1D-02, -1.7D+00, -5.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.085479 3 C s 43 -14.626570 2 C s
130 -14.500693 5 C s 275 -12.295125 10 C s
159 12.064718 6 C s 219 -8.534486 8 C py
101 -7.310812 4 C s 162 5.825007 6 C pz
74 5.597364 3 C py 307 4.910223 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280448D-01
MO Center= -2.9D-01, -8.6D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.895332 2 C s 159 -9.503094 6 C s
72 -6.786772 3 C s 275 -5.382252 10 C s
101 5.193707 4 C s 75 -4.692999 3 C pz
219 4.401625 8 C py 73 4.191927 3 C px
306 -4.185125 11 C py 161 -3.809275 6 C py
Vector 66 Occ=0.000000D+00 E= 1.315071D-01
MO Center= -2.2D-01, 3.2D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.878907 3 C s 130 -6.545444 5 C s
43 4.633882 2 C s 323 -3.974948 12 H s
104 -3.821601 4 C pz 363 3.410128 16 H s
74 3.269941 3 C py 219 3.251166 8 C py
277 2.810087 10 C py 131 2.705926 5 C px
Vector 67 Occ=0.000000D+00 E= 1.396030D-01
MO Center= -6.0D-02, -9.0D-01, 4.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.340383 16 H s 277 4.003453 10 C py
373 -3.451256 17 H s 275 2.877764 10 C s
305 -2.426672 11 C px 306 2.346594 11 C py
43 -2.199074 2 C s 162 2.154276 6 C pz
74 -2.128197 3 C py 383 -2.040795 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405660D-01
MO Center= -5.4D-01, -4.8D-01, 5.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.611164 3 C s 43 -13.122162 2 C s
159 11.678333 6 C s 101 -7.344997 4 C s
74 6.614526 3 C py 130 -6.341516 5 C s
75 5.536154 3 C pz 46 5.238429 2 C pz
161 4.273830 6 C py 220 4.280630 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.454917D-01
MO Center= -5.1D-01, 3.1D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.141310 2 C s 159 -10.501127 6 C s
132 -8.327090 5 C py 73 7.827689 3 C px
104 -7.618341 4 C pz 75 -7.335822 3 C pz
130 -7.266023 5 C s 46 -6.862975 2 C pz
323 6.153124 12 H s 393 -6.105265 19 H s
Vector 70 Occ=0.000000D+00 E= 1.492147D-01
MO Center= -3.0D-01, 2.5D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.793892 3 C s 130 -6.627402 5 C s
104 -5.487900 4 C pz 275 -4.955458 10 C s
323 4.951518 12 H s 103 -4.810994 4 C py
101 -4.672451 4 C s 159 4.560718 6 C s
102 4.146685 4 C px 393 -3.857202 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504917D-01
MO Center= 4.9D-01, 1.3D+00, -6.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.299349 2 C s 159 -9.492424 6 C s
103 8.883372 4 C py 132 -8.594332 5 C py
333 -8.635371 13 H s 75 -7.882074 3 C pz
101 7.509872 4 C s 130 -6.711278 5 C s
102 5.918194 4 C px 343 5.711168 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601345D-01
MO Center= 3.4D-02, 5.2D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.361919 14 H s 132 -7.214601 5 C py
72 -5.863886 3 C s 162 -5.743476 6 C pz
133 5.619567 5 C pz 220 4.520067 8 C pz
103 4.421732 4 C py 333 -3.760699 13 H s
43 3.439896 2 C s 393 -3.064520 19 H s
Vector 73 Occ=0.000000D+00 E= 1.638850D-01
MO Center= 4.8D-01, -2.1D-01, 2.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.112649 2 C s 72 -14.433342 3 C s
159 -13.406507 6 C s 75 -10.730256 3 C pz
101 9.659641 4 C s 130 5.887179 5 C s
133 -5.128368 5 C pz 74 -4.586089 3 C py
307 4.342087 11 C pz 219 -4.166506 8 C py
Vector 74 Occ=0.000000D+00 E= 1.642492D-01
MO Center= -4.4D-01, -1.0D+00, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.198155 3 C s 130 -24.643997 5 C s
104 -11.188625 4 C pz 101 -10.831504 4 C s
74 9.639527 3 C py 43 -9.362750 2 C s
393 -9.059059 19 H s 159 8.854459 6 C s
102 7.008146 4 C px 323 5.612891 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708255D-01
MO Center= 3.6D-01, -5.7D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.872401 3 C s 103 5.198342 4 C py
130 -4.923844 5 C s 43 -4.515212 2 C s
333 -4.366958 13 H s 306 3.879338 11 C py
343 3.500507 14 H s 307 3.348877 11 C pz
132 -3.142488 5 C py 45 2.932397 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809582D-01
MO Center= -4.2D-01, 5.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.800503 2 C s 130 -9.385129 5 C s
72 6.846818 3 C s 75 -6.537588 3 C pz
133 -6.130558 5 C pz 102 5.925786 4 C px
333 5.781261 13 H s 159 -4.950952 6 C s
103 -4.899384 4 C py 104 -4.884751 4 C pz
Vector 77 Occ=0.000000D+00 E= 1.823268D-01
MO Center= 5.0D-01, -1.1D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.580221 5 C s 43 -18.528694 2 C s
104 14.866353 4 C pz 72 -13.819603 3 C s
75 12.178041 3 C pz 159 9.954127 6 C s
132 8.407713 5 C py 73 -7.746322 3 C px
102 -7.636703 4 C px 131 -6.434277 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928472D-01
MO Center= 1.7D-01, 1.8D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.907572 2 C s 72 -17.254753 3 C s
159 -15.200300 6 C s 101 9.092287 4 C s
46 -6.072059 2 C pz 73 5.404923 3 C px
131 5.031996 5 C px 74 -4.631835 3 C py
104 -4.590289 4 C pz 130 4.350485 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977673D-01
MO Center= -8.2D-02, -3.2D-02, 9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.566091 2 C s 75 -10.640588 3 C pz
159 -10.544541 6 C s 130 -10.461133 5 C s
73 10.188078 3 C px 161 -7.895859 6 C py
131 7.492979 5 C px 306 -6.558864 11 C py
133 -6.473128 5 C pz 104 -5.828768 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023808D-01
MO Center= 2.5D-01, 1.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.332666 3 C s 130 -37.317638 5 C s
104 -16.902226 4 C pz 101 -13.909614 4 C s
74 10.958508 3 C py 102 9.860249 4 C px
159 9.881686 6 C s 43 -8.074577 2 C s
161 6.785627 6 C py 132 -5.683031 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072602D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.733759 3 C s 130 -31.711210 5 C s
133 -14.407567 5 C pz 219 13.575609 8 C py
74 12.668750 3 C py 75 -12.728688 3 C pz
162 10.517406 6 C pz 104 -10.426399 4 C pz
101 -9.988716 4 C s 275 9.342597 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242280D-01
MO Center= -2.8D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.060702 2 C s 159 -16.265072 6 C s
72 -11.844013 3 C s 132 -9.949618 5 C py
219 -8.549539 8 C py 104 -8.324680 4 C pz
46 -7.545094 2 C pz 162 6.184606 6 C pz
101 5.967511 4 C s 102 5.696725 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350206D-01
MO Center= 4.3D-01, -4.3D-01, 3.4D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.183373 3 C s 219 -12.659429 8 C py
275 -11.610958 10 C s 130 -8.969599 5 C s
73 7.005264 3 C px 220 -5.809002 8 C pz
104 -5.009841 4 C pz 75 -4.859016 3 C pz
213 4.407716 8 C s 217 4.306119 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411104D-01
MO Center= 3.8D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.982273 5 C s 72 47.497746 3 C s
104 -26.208446 4 C pz 75 -24.027576 3 C pz
43 18.839337 2 C s 102 18.371459 4 C px
133 -15.668111 5 C pz 132 -14.036056 5 C py
73 12.678630 3 C px 103 11.445438 4 C py
Vector 85 Occ=0.000000D+00 E= 2.460950D-01
MO Center= 5.6D-02, -8.2D-02, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.283130 3 C s 101 -14.415798 4 C s
130 -14.347877 5 C s 159 13.371489 6 C s
43 -12.412527 2 C s 275 11.084256 10 C s
74 9.853523 3 C py 219 8.503670 8 C py
75 7.564883 3 C pz 104 -7.222971 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519177D-01
MO Center= 4.7D-01, -7.5D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.642491 5 C s 72 22.452789 3 C s
104 -12.469556 4 C pz 75 -11.754524 3 C pz
132 -10.984307 5 C py 73 10.749963 3 C px
219 -10.038654 8 C py 43 9.840576 2 C s
133 -6.833800 5 C pz 306 6.807271 11 C py
Vector 87 Occ=0.000000D+00 E= 2.577455D-01
MO Center= 2.3D-01, 2.6D-01, 7.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.201250 3 C s 130 -19.063309 5 C s
104 -11.974783 4 C pz 219 10.659188 8 C py
306 -8.520360 11 C py 101 -7.680287 4 C s
74 7.517038 3 C py 393 -5.892666 19 H s
102 4.939090 4 C px 73 4.760721 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617218D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.204220 2 C s 72 -44.230917 3 C s
159 -41.024103 6 C s 101 25.778539 4 C s
75 -20.641406 3 C pz 74 -16.211746 3 C py
161 -14.976214 6 C py 73 12.669864 3 C px
162 -10.708836 6 C pz 130 10.512686 5 C s
Vector 89 Occ=0.000000D+00 E= 2.670996D-01
MO Center= -3.4D-01, 1.1D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.295650 2 C s 159 -38.411541 6 C s
72 -25.050210 3 C s 75 -25.018289 3 C pz
101 21.949563 4 C s 132 -18.199010 5 C py
73 14.676063 3 C px 275 10.824921 10 C s
104 -9.777252 4 C pz 74 -9.123035 3 C py
Vector 90 Occ=0.000000D+00 E= 2.722979D-01
MO Center= -2.9D-01, 5.7D-01, 7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.550983 3 C s 130 -15.315362 5 C s
43 -10.787030 2 C s 101 -7.796498 4 C s
159 7.677885 6 C s 275 7.498012 10 C s
133 -7.229687 5 C pz 162 7.041657 6 C pz
307 7.066733 11 C pz 74 5.707189 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771164D-01
MO Center= 7.5D-01, 7.1D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.637132 2 C s 159 -29.665491 6 C s
75 -22.958508 3 C pz 133 -16.271599 5 C pz
73 14.033603 3 C px 101 13.577175 4 C s
130 -13.298581 5 C s 104 -11.598237 4 C pz
131 10.155127 5 C px 72 -8.753008 3 C s
Vector 92 Occ=0.000000D+00 E= 2.872617D-01
MO Center= -1.6D-02, -2.8D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.791948 3 C s 130 -24.917302 5 C s
275 -17.650658 10 C s 104 -13.954199 4 C pz
219 -10.128229 8 C py 102 8.807497 4 C px
132 -8.009209 5 C py 75 -7.179334 3 C pz
133 -6.477893 5 C pz 307 6.217224 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901737D-01
MO Center= -1.8D-01, 3.5D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.043504 2 C s 130 -19.333915 5 C s
75 -15.006266 3 C pz 72 13.531113 3 C s
275 -13.341049 10 C s 132 -12.290917 5 C py
104 -11.838622 4 C pz 159 -10.503211 6 C s
73 9.223166 3 C px 102 7.476604 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935608D-01
MO Center= 1.4D-02, 7.5D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.501065 3 C pz 307 10.325532 11 C pz
219 -10.247973 8 C py 220 -10.296808 8 C pz
72 10.139783 3 C s 130 -8.701395 5 C s
133 -7.597607 5 C pz 73 6.074718 3 C px
162 5.943165 6 C pz 104 -5.706758 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045589D-01
MO Center= -4.6D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.250875 5 C s 43 -28.393774 2 C s
72 -26.563867 3 C s 104 25.591674 4 C pz
75 22.723676 3 C pz 132 21.365153 5 C py
159 16.690568 6 C s 102 -16.303015 4 C px
73 -13.580155 3 C px 46 9.593389 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135768D-01
MO Center= -3.1D-01, -1.3D+00, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.212137 3 C s 130 -12.046383 5 C s
43 -11.859223 2 C s 159 9.985570 6 C s
101 -8.414689 4 C s 74 7.240947 3 C py
275 5.616514 10 C s 161 4.924607 6 C py
160 -3.756112 6 C px 213 -3.715090 8 C s
Vector 97 Occ=0.000000D+00 E= 3.230822D-01
MO Center= -4.8D-02, -4.4D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.942825 3 C s 130 -32.325829 5 C s
43 -21.772340 2 C s 159 20.186542 6 C s
101 -17.485502 4 C s 104 -14.643255 4 C pz
74 13.322599 3 C py 161 9.882261 6 C py
102 9.333176 4 C px 219 -6.575791 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291415D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.579751 3 C s 130 -32.179565 5 C s
43 17.656032 2 C s 104 -15.700070 4 C pz
75 -13.466188 3 C pz 133 -13.467839 5 C pz
74 12.544843 3 C py 102 9.879440 4 C px
73 8.273598 3 C px 131 8.001765 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388632D-01
MO Center= 4.0D-01, -6.9D-03, 9.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.154349 5 C s 72 -8.243376 3 C s
246 -6.018401 9 O s 132 5.814116 5 C py
161 -5.747223 6 C py 104 5.694990 4 C pz
343 -5.366192 14 H s 101 5.298676 4 C s
219 5.152425 8 C py 126 5.099269 5 C s
Vector 100 Occ=0.000000D+00 E= 3.486816D-01
MO Center= 4.3D-01, -3.8D-01, -7.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.265008 2 C s 159 -16.954587 6 C s
72 -16.668893 3 C s 74 -13.550583 3 C py
219 -11.662484 8 C py 101 10.511517 4 C s
132 -10.513158 5 C py 306 9.708095 11 C py
75 -6.250028 3 C pz 103 5.728889 4 C py
Vector 101 Occ=0.000000D+00 E= 3.574879D-01
MO Center= 6.1D-01, -2.5D-01, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.195531 2 C s 72 -20.702498 3 C s
159 -18.130819 6 C s 75 -11.628310 3 C pz
103 -11.470195 4 C py 101 10.831804 4 C s
161 -10.182049 6 C py 246 -8.322594 9 O s
130 7.836118 5 C s 73 7.454636 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596157D-01
MO Center= -4.3D-01, 7.9D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.817072 3 C s 130 -22.733600 5 C s
159 21.667055 6 C s 43 -19.033529 2 C s
74 18.200928 3 C py 101 -15.965733 4 C s
306 -10.368416 11 C py 104 -8.198900 4 C pz
275 7.773714 10 C s 393 -6.519425 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634256D-01
MO Center= 1.3D-01, -1.2D-03, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.981730 2 C s 130 -12.296447 5 C s
104 -9.532129 4 C pz 132 -7.999672 5 C py
159 -7.769203 6 C s 75 -7.473251 3 C pz
102 6.232640 4 C px 72 5.736495 3 C s
103 5.380396 4 C py 188 -4.762318 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662545D-01
MO Center= -4.4D-02, 1.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.684871 2 C s 159 -20.319393 6 C s
75 -12.391920 3 C pz 162 -9.847621 6 C pz
104 -9.455756 4 C pz 72 -9.069582 3 C s
101 8.150068 4 C s 130 -8.081055 5 C s
73 7.790162 3 C px 161 -7.812009 6 C py
Vector 105 Occ=0.000000D+00 E= 3.809640D-01
MO Center= 9.6D-02, 1.2D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.851995 5 C s 72 21.518763 3 C s
43 10.587385 2 C s 104 -8.914644 4 C pz
132 -8.218373 5 C py 74 7.809860 3 C py
75 -7.556601 3 C pz 188 7.168982 7 O s
14 -5.962735 1 O s 102 5.964941 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864184D-01
MO Center= -2.8D-01, 2.3D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.455527 3 C s 130 -10.841717 5 C s
104 -5.734221 4 C pz 68 4.898925 3 C s
103 4.189148 4 C py 75 -3.694997 3 C pz
102 3.609505 4 C px 300 -3.432453 11 C s
275 -2.993831 10 C s 97 2.945011 4 C s
Vector 107 Occ=0.000000D+00 E= 3.925030D-01
MO Center= 3.1D-01, -3.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.730263 3 C s 159 23.197211 6 C s
43 -22.867288 2 C s 101 -16.104978 4 C s
130 -14.456618 5 C s 74 13.528026 3 C py
219 9.350324 8 C py 275 9.383324 10 C s
75 8.444604 3 C pz 306 -6.965482 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291337D-01
MO Center= -2.3D-01, -5.3D-01, 5.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.911529 5 C s 72 -12.168494 3 C s
75 11.912053 3 C pz 43 -10.626701 2 C s
104 8.186810 4 C pz 159 8.105135 6 C s
73 -7.285884 3 C px 133 6.622219 5 C pz
300 6.315278 11 C s 102 -5.351301 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382844D-01
MO Center= -2.1D-02, -7.9D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.082640 2 C s 159 -8.060403 6 C s
72 -6.610745 3 C s 75 -4.919660 3 C pz
306 -4.686653 11 C py 39 -4.617140 2 C s
300 4.425207 11 C s 219 3.785321 8 C py
188 3.729951 7 O s 101 3.556514 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478876D-01
MO Center= 3.1D-01, -2.3D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.715412 2 C s 159 -27.932820 6 C s
75 -20.752197 3 C pz 101 15.032286 4 C s
72 -13.458012 3 C s 73 12.276300 3 C px
74 -10.218654 3 C py 188 8.750827 7 O s
132 -8.602726 5 C py 133 -8.243404 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606405D-01
MO Center= 4.2D-02, 1.2D+00, 2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.005234 5 C s 72 -11.955421 3 C s
75 7.491372 3 C pz 104 5.767251 4 C pz
132 4.649546 5 C py 213 4.576958 8 C s
73 -4.491804 3 C px 14 -4.437491 1 O s
43 -4.335202 2 C s 219 -4.300214 8 C py
Vector 112 Occ=0.000000D+00 E= 4.662699D-01
MO Center= 7.9D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.491264 2 C s 300 6.808644 11 C s
159 -6.118429 6 C s 188 5.460972 7 O s
155 -5.388493 6 C s 97 -4.568837 4 C s
162 4.572733 6 C pz 213 -4.114287 8 C s
130 -3.698736 5 C s 75 -3.361864 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803335D-01
MO Center= -5.1D-01, 9.7D-01, 7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.841070 3 C s 43 -15.839200 2 C s
159 13.094163 6 C s 130 -10.492845 5 C s
39 -7.485640 2 C s 101 -7.160696 4 C s
14 5.436016 1 O s 126 5.301527 5 C s
188 -5.017412 7 O s 74 4.989843 3 C py
Vector 114 Occ=0.000000D+00 E= 4.841744D-01
MO Center= 1.3D-01, 6.1D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.663312 2 C s 219 -4.283843 8 C py
300 4.227393 11 C s 126 4.053681 5 C s
75 -3.996867 3 C pz 97 -4.003794 4 C s
159 -3.712398 6 C s 271 -3.295595 10 C s
101 3.149336 4 C s 275 -3.124222 10 C s
Vector 115 Occ=0.000000D+00 E= 5.045058D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.620564 4 C s 75 12.459362 3 C pz
130 12.020637 5 C s 43 -9.792167 2 C s
126 -8.245037 5 C s 159 8.226868 6 C s
73 -7.886641 3 C px 132 7.313392 5 C py
300 6.983778 11 C s 72 -5.942719 3 C s
center of mass
--------------
x = 0.06317480 y = 0.06882839 z = 0.08853853
moments of inertia (a.u.)
------------------
2949.526181299610 383.835617004666 677.443042605763
383.835617004666 1630.461603316911 -892.435792903138
677.443042605763 -892.435792903138 2143.343184827521
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.628256 -2.704947 -2.704947 6.038149
1 0 1 0 -0.866900 -0.664503 -0.664503 0.462105
1 0 0 1 -1.522805 -1.921961 -1.921961 2.321118
2 2 0 0 -47.753777 -136.328988 -136.328988 224.904200
2 1 1 0 5.496516 98.815480 98.815480 -192.134443
2 1 0 1 -1.851713 181.340642 181.340642 -364.532997
2 0 2 0 -51.897531 -500.159509 -500.159509 948.421486
2 0 1 1 -6.290759 -239.180416 -239.180416 472.070072
2 0 0 2 -46.111103 -355.299381 -355.299381 664.487659
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.530773 5.172433 4.740027 0.000009 0.000005 0.000005
2 C -2.312509 2.941913 4.271380 0.000017 -0.000018 0.000008
3 C -0.986300 1.898032 2.057809 -0.000149 0.000007 -0.000099
4 C 0.160906 3.479659 0.281188 -0.000022 0.000022 -0.000029
5 C 1.399105 2.419660 -1.754223 0.000098 -0.000010 0.000079
6 C 1.530414 -0.200317 -2.076255 -0.000638 0.000016 -0.000384
7 O 2.847032 -1.230541 -4.047335 0.000048 0.000015 0.000002
8 C 0.339238 -1.809791 -0.329902 0.001780 -0.000025 0.000396
9 O 0.334049 -4.385483 -0.382432 -0.003117 0.000044 -0.000385
10 C 0.479331 -5.747358 -2.716756 0.001503 -0.000030 0.000113
11 C -0.885387 -0.711003 1.721759 0.000458 -0.000023 0.000288
12 H -3.140899 1.505093 5.549866 -0.000015 0.000007 -0.000003
13 H 0.072131 5.503172 0.532538 -0.000015 -0.000001 -0.000001
14 H 2.324434 3.617579 -3.134846 0.000028 -0.000010 0.000010
15 H 3.531964 0.105418 -5.073029 -0.000093 0.000006 -0.000053
16 H 0.020615 -7.687956 -2.227584 0.000209 -0.000036 0.000053
17 H 2.357916 -5.656733 -3.537729 -0.000055 0.000167 -0.000103
18 H -0.902660 -5.036602 -4.070734 -0.000119 -0.000135 0.000055
19 H -1.776613 -1.963905 3.070557 0.000073 -0.000000 0.000048
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.34 |
----------------------------------------
| WALL | 0.01 | 15.39 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 47 -535.49141094 -1.7D-06 0.00082 0.00013 0.00311 0.01136 2770.0
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 1.21163 0.00000
2 Stretch 2 3 1.47302 0.00000
3 Stretch 2 12 1.10814 0.00000
4 Stretch 3 4 1.39747 -0.00000
5 Stretch 3 11 1.39307 -0.00000
6 Stretch 4 5 1.37989 -0.00000
7 Stretch 4 13 1.08005 -0.00000
8 Stretch 5 6 1.39859 0.00000
9 Stretch 5 14 1.08415 0.00000
10 Stretch 6 7 1.36770 0.00001
11 Stretch 6 8 1.40596 0.00000
12 Stretch 7 15 0.96217 -0.00000
13 Stretch 8 9 1.36328 -0.00000
14 Stretch 8 11 1.39168 0.00001
15 Stretch 9 10 1.43219 -0.00000
16 Stretch 10 16 1.08651 -0.00000
17 Stretch 10 17 1.08595 -0.00000
18 Stretch 10 18 1.09071 -0.00000
19 Stretch 11 19 1.08233 -0.00000
20 Bend 1 2 3 124.99538 -0.00000
21 Bend 1 2 12 120.38054 -0.00000
22 Bend 2 3 4 121.15494 0.00000
23 Bend 2 3 11 119.43536 -0.00000
24 Bend 3 2 12 114.62407 0.00001
25 Bend 3 4 5 119.20542 -0.00001
26 Bend 3 4 13 119.47454 -0.00000
27 Bend 3 11 8 122.10786 0.00001
28 Bend 3 11 19 120.41249 -0.00000
29 Bend 4 3 11 119.40878 0.00000
30 Bend 4 5 6 121.44412 0.00001
31 Bend 4 5 14 120.18490 0.00000
32 Bend 5 4 13 121.31891 0.00001
33 Bend 5 6 7 120.88868 -0.00002
34 Bend 5 6 8 119.87732 -0.00000
35 Bend 6 5 14 118.36424 -0.00001
36 Bend 6 7 15 109.22229 -0.00001
37 Bend 6 8 9 126.38067 0.00006
38 Bend 6 8 11 117.93354 -0.00001
39 Bend 7 6 8 119.22216 0.00002
40 Bend 8 9 10 121.37041 0.00007
41 Bend 8 11 19 117.47951 -0.00000
42 Bend 9 8 11 115.63827 -0.00005
43 Bend 9 10 16 104.95831 -0.00002
44 Bend 9 10 17 111.83707 -0.00000
45 Bend 9 10 18 110.92044 0.00002
46 Bend 16 10 17 109.97270 -0.00000
47 Bend 16 10 18 109.42854 0.00001
48 Bend 17 10 18 109.61889 -0.00001
49 Torsion 1 2 3 4 0.16236 0.00000
50 Torsion 1 2 3 11 -179.48502 -0.00001
51 Torsion 2 3 4 5 179.52517 -0.00001
52 Torsion 2 3 4 13 -0.09240 -0.00001
53 Torsion 2 3 11 8 -179.98253 -0.00000
54 Torsion 2 3 11 19 0.15780 -0.00000
55 Torsion 3 4 5 6 -0.00858 0.00002
56 Torsion 3 4 5 14 -179.04823 -0.00001
57 Torsion 3 11 8 6 0.92036 0.00000
58 Torsion 3 11 8 9 178.57446 0.00007
59 Torsion 4 3 2 12 -179.81095 0.00000
60 Torsion 4 3 11 8 0.36387 -0.00002
61 Torsion 4 3 11 19 -179.49580 -0.00002
62 Torsion 4 5 6 7 -177.41911 -0.00006
63 Torsion 4 5 6 8 1.31906 -0.00004
64 Torsion 5 4 3 11 -0.82735 0.00001
65 Torsion 5 6 7 15 -1.76606 -0.00004
66 Torsion 5 6 8 9 -179.11109 -0.00005
67 Torsion 5 6 8 11 -1.73821 0.00003
68 Torsion 6 5 4 13 179.60170 0.00002
69 Torsion 6 8 9 10 -30.06253 0.00082
70 Torsion 6 8 11 19 -179.21606 -0.00000
71 Torsion 7 6 5 14 1.63750 -0.00003
72 Torsion 7 6 8 9 -0.35185 -0.00003
73 Torsion 7 6 8 11 177.02102 0.00005
74 Torsion 8 6 5 14 -179.62433 -0.00001
75 Torsion 8 6 7 15 179.48761 -0.00006
76 Torsion 8 9 10 16 -167.77580 -0.00022
77 Torsion 8 9 10 17 73.01868 -0.00020
78 Torsion 8 9 10 18 -49.69423 -0.00021
79 Torsion 9 8 11 19 -1.56196 0.00007
80 Torsion 10 9 8 11 152.51196 0.00074
81 Torsion 11 3 2 12 0.54167 -0.00001
82 Torsion 11 3 4 13 179.55507 0.00001
83 Torsion 13 4 5 14 0.56205 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 3.9D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29711E-07
Largest S eigenvalue : 8.45350E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.30D-07 1.60D-06 3.55D-06 6.04D-06 8.45D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2440.7
Time prior to 1st pass: 2440.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4914030999 -1.12D+03 4.15D-05 5.26D-05 2445.7
d= 0,ls=0.0,diis 2 -535.4914125292 -9.43D-06 2.85D-06 4.08D-07 2450.7
d= 0,ls=0.0,diis 3 -535.4914126190 -8.98D-08 8.51D-07 1.01D-07 2455.6
Total DFT energy = -535.491412618952
One electron energy = -1881.111287409133
Coulomb energy = 836.469470815173
Exchange-Corr. energy = -72.238175160494
Nuclear repulsion energy = 581.388579135502
Numeric. integr. density = 79.999991090897
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019336D+01
MO Center= -2.8D-01, 1.3D+00, 7.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.440079 3 C s 60 0.352423 3 C s
88 -0.352400 4 C s 89 -0.282258 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097675D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467189 7 O s 184 0.320047 7 O s
238 0.182110 9 O s 176 -0.158542 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070932D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469900 9 O s 242 0.325542 9 O s
180 -0.200451 7 O s 184 -0.162960 7 O s
213 0.158548 8 C s 234 -0.158678 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046841D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483227 1 O s 10 0.315302 1 O s
35 0.215131 2 C s 2 -0.164866 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780851D-01
MO Center= 8.5D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221786 3 C s 296 0.216790 11 C s
93 0.209650 4 C s 122 0.198408 5 C s
151 0.173781 6 C s 209 0.172639 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804297D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.259868 8 C s 93 0.236841 4 C s
122 0.203282 5 C s 267 0.192351 10 C s
296 -0.178204 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784070D-01
MO Center= 3.9D-02, 5.3D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.271003 3 C s 151 -0.249959 6 C s
122 -0.209756 5 C s 296 0.175221 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111225D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332665 10 C s 93 -0.170144 4 C s
151 0.156706 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672432D-01
MO Center= 7.0D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218238 11 C s 35 0.201498 2 C s
151 0.174429 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445841D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229571 4 C s 35 -0.188957 2 C s
122 -0.188159 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805156D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223997 2 C s 209 0.171876 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745912D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194178 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343059D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121569 9 O py 38 0.120316 2 C pz
321 0.111022 12 H s 96 -0.109485 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088023D-01
MO Center= -1.3D-02, -5.1D-01, 6.5D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163282 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911652D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192422 3 C s 130 -0.154814 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815147D-01
MO Center= 3.5D-01, -2.1D+00, -9.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181220 9 O px 268 0.180120 10 C px
243 0.156688 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594894D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139242 6 C s 299 0.137983 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.502155D-01
MO Center= -1.2D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127042 7 O py 8 0.119316 1 O py
298 0.119642 11 C py 10 0.115641 1 O s
391 -0.115510 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449691D-01
MO Center= 4.9D-02, -7.3D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.139815 10 C py 268 0.127639 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342858D-01
MO Center= 4.7D-01, -3.5D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192436 7 O px 185 0.168252 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216456D-01
MO Center= -7.9D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190930 1 O py 72 -0.178449 3 C s
182 -0.163940 7 O py
Vector 32 Occ=2.000000D+00 E=-4.066074D-01
MO Center= -7.1D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219226 1 O px 36 0.188377 2 C px
11 0.182066 1 O px
Vector 33 Occ=2.000000D+00 E=-3.958129D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194343 7 O py 186 0.160108 7 O py
96 -0.150960 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857747D-01
MO Center= 7.5D-03, 2.2D-01, 1.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183211 4 C py 66 -0.154103 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702715D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146270 7 O px 185 0.135895 7 O px
239 -0.131868 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437792D-01
MO Center= 1.2D-01, -6.1D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.187955 9 O pz 245 0.174268 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.263656D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252929 9 O px 243 0.239090 9 O px
235 0.174208 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661461D-01
MO Center= 7.4D-02, 4.8D-01, 8.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188918 5 C px 297 -0.178679 11 C px
127 0.167380 5 C px 301 -0.156333 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620418D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325210 1 O pz 13 0.302918 1 O pz
5 0.225176 1 O pz 43 0.204900 2 C s
7 -0.179613 1 O px 11 -0.167432 1 O px
322 -0.164564 12 H s
Vector 40 Occ=2.000000D+00 E=-2.359657D-01
MO Center= 2.5D-01, -2.9D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207345 9 O px 243 0.203596 9 O px
210 -0.162199 8 C px 214 -0.157514 8 C px
Vector 41 Occ=0.000000D+00 E=-6.741989D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274276 2 C px 156 0.208419 6 C px
11 -0.201575 1 O px 36 0.202358 2 C px
102 -0.188243 4 C px 7 -0.186174 1 O px
73 0.184789 3 C px 42 0.167109 2 C pz
152 0.156410 6 C px 158 0.153659 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.009390D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.532735 8 C py 305 -0.477190 11 C px
275 0.470726 10 C s 131 -0.428718 5 C px
220 0.428322 8 C pz 102 0.340061 4 C px
218 0.341709 8 C px 307 -0.315537 11 C pz
133 -0.302361 5 C pz 127 -0.280334 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472092D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718350 14 H s 275 -1.548775 10 C s
43 -1.089435 2 C s 353 1.088865 15 H s
133 1.072483 5 C pz 75 0.907348 3 C pz
131 -0.779393 5 C px 219 -0.693989 8 C py
383 0.573016 18 H s 132 -0.568018 5 C py
Vector 44 Occ=0.000000D+00 E=-3.147523D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.215023 10 C s 43 1.838241 2 C s
393 -1.613865 19 H s 383 -1.488331 18 H s
130 -1.381088 5 C s 363 -1.386700 16 H s
343 1.123285 14 H s 75 -1.074400 3 C pz
306 -1.051811 11 C py 307 1.047998 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.501447D-03
MO Center= -3.4D-01, 5.7D-01, 7.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.513227 3 C s 343 -2.392961 14 H s
43 2.347258 2 C s 133 -2.061731 5 C pz
393 -1.996509 19 H s 323 -1.955692 12 H s
75 -1.692776 3 C pz 130 -1.418864 5 C s
306 -1.376192 11 C py 131 1.354913 5 C px
Vector 46 Occ=0.000000D+00 E= 1.490857D-02
MO Center= -6.8D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.253546 5 C s 275 2.226450 10 C s
333 -2.208827 13 H s 393 2.090253 19 H s
43 -1.897107 2 C s 343 -1.675685 14 H s
72 -1.625887 3 C s 306 1.563969 11 C py
103 1.475984 4 C py 383 -1.243589 18 H s
Vector 47 Occ=0.000000D+00 E= 2.315331D-02
MO Center= -1.4D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.496791 3 C s 130 -2.406893 5 C s
383 -2.381717 18 H s 363 2.178212 16 H s
275 -1.729326 10 C s 373 1.539568 17 H s
219 -1.224233 8 C py 75 -1.154558 3 C pz
102 0.954659 4 C px 104 -0.897695 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.731427D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.538026 3 C s 130 -5.325887 5 C s
323 2.873209 12 H s 104 -2.467402 4 C pz
43 -2.437139 2 C s 101 -2.187462 4 C s
162 1.826464 6 C pz 393 -1.795646 19 H s
74 1.421029 3 C py 159 1.401301 6 C s
Vector 49 Occ=0.000000D+00 E= 2.923928D-02
MO Center= 1.6D-01, -8.9D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.075674 5 C s 43 2.990902 2 C s
363 2.959611 16 H s 333 -2.716285 13 H s
103 2.694328 4 C py 275 2.613851 10 C s
159 -2.332313 6 C s 277 1.915962 10 C py
393 1.832598 19 H s 373 -1.783651 17 H s
Vector 50 Occ=0.000000D+00 E= 3.752410D-02
MO Center= -5.6D-02, -6.5D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.218799 2 C s 159 -2.403312 6 C s
383 2.360668 18 H s 75 -2.036516 3 C pz
373 -1.987012 17 H s 333 -1.769944 13 H s
72 -1.545174 3 C s 101 1.482039 4 C s
132 -1.257184 5 C py 103 1.239831 4 C py
Vector 51 Occ=0.000000D+00 E= 4.843531D-02
MO Center= -8.3D-02, -2.3D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.096094 3 C s 343 -3.589620 14 H s
393 -3.443734 19 H s 130 -3.276106 5 C s
363 3.185323 16 H s 373 -2.772584 17 H s
333 2.711243 13 H s 133 -2.453103 5 C pz
307 2.104937 11 C pz 103 -2.020640 4 C py
Vector 52 Occ=0.000000D+00 E= 5.665225D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.087478 14 H s 333 -4.233207 13 H s
132 -3.702280 5 C py 219 -3.014079 8 C py
101 2.727939 4 C s 103 2.718773 4 C py
393 -2.704652 19 H s 323 2.651439 12 H s
74 -2.213356 3 C py 353 -2.163145 15 H s
Vector 53 Occ=0.000000D+00 E= 6.016616D-02
MO Center= -4.3D-03, 3.6D-01, 9.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.882139 3 C s 130 -4.562367 5 C s
343 3.208720 14 H s 393 -2.975257 19 H s
333 -2.405179 13 H s 104 -2.375286 4 C pz
323 2.235627 12 H s 73 2.152920 3 C px
103 2.021484 4 C py 373 2.023042 17 H s
Vector 54 Occ=0.000000D+00 E= 6.679805D-02
MO Center= 5.3D-01, -6.3D-02, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.229479 3 C s 43 -8.107560 2 C s
130 -6.149791 5 C s 101 -5.786366 4 C s
159 5.720077 6 C s 74 3.606320 3 C py
161 2.419311 6 C py 275 2.235881 10 C s
73 -1.979958 3 C px 46 1.839493 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.116351D-02
MO Center= -8.3D-01, 4.7D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.636303 3 C s 130 -8.519824 5 C s
101 -3.544937 4 C s 43 -3.276472 2 C s
104 -2.859126 4 C pz 75 -2.751534 3 C pz
159 2.442971 6 C s 307 2.383030 11 C pz
393 -2.335305 19 H s 102 2.241658 4 C px
Vector 56 Occ=0.000000D+00 E= 8.435755D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.946734 2 C s 75 -10.887369 3 C pz
159 -9.357132 6 C s 133 -8.491000 5 C pz
73 6.904627 3 C px 101 6.066087 4 C s
343 -5.638420 14 H s 131 5.500125 5 C px
130 -4.963845 5 C s 161 -4.389175 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663592D-02
MO Center= -5.3D-02, 9.8D-01, 4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.008528 2 C s 159 -9.022930 6 C s
101 6.564751 4 C s 75 -5.654596 3 C pz
72 -4.738160 3 C s 74 -3.995194 3 C py
132 -3.915915 5 C py 333 -3.930867 13 H s
133 -3.556846 5 C pz 73 3.040634 3 C px
Vector 58 Occ=0.000000D+00 E= 9.588985D-02
MO Center= -2.6D-01, -8.8D-01, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.918395 2 C s 219 6.677823 8 C py
306 -4.319990 11 C py 275 4.022299 10 C s
75 -3.765757 3 C pz 373 3.564307 17 H s
133 -3.463267 5 C pz 383 -3.223871 18 H s
393 -3.227507 19 H s 130 -2.970637 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010474D-01
MO Center= 3.6D-01, -4.1D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.464520 2 C s 219 5.124578 8 C py
159 -3.266409 6 C s 306 -2.975575 11 C py
275 2.958921 10 C s 131 2.878168 5 C px
160 -2.829501 6 C px 343 -2.806167 14 H s
133 -2.492633 5 C pz 75 -2.247556 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054456D-01
MO Center= -1.3D-01, -6.2D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.143312 2 C s 75 -9.509157 3 C pz
159 -9.185683 6 C s 133 -7.448480 5 C pz
275 -7.435913 10 C s 393 -6.517589 19 H s
130 -6.171331 5 C s 73 5.734532 3 C px
162 5.176212 6 C pz 101 5.101371 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122927D-01
MO Center= 5.8D-01, 1.1D+00, -7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.938514 2 C s 72 -13.706302 3 C s
159 -12.569747 6 C s 132 -6.245913 5 C py
343 5.809728 14 H s 101 5.478694 4 C s
46 -4.687010 2 C pz 75 -4.523464 3 C pz
74 -4.311779 3 C py 161 -4.031676 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142612D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.788601 3 C s 275 8.820973 10 C s
307 6.279219 11 C pz 393 -6.249247 19 H s
130 -5.428863 5 C s 306 -4.807138 11 C py
305 -4.408092 11 C px 323 -3.763668 12 H s
75 -3.447811 3 C pz 74 2.974714 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188578D-01
MO Center= 4.0D-01, 5.9D-01, -6.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.304276 3 C s 130 -10.503742 5 C s
159 7.540752 6 C s 275 6.657829 10 C s
43 -6.289654 2 C s 101 -5.799835 4 C s
74 5.622311 3 C py 104 -3.924027 4 C pz
103 3.515817 4 C py 343 -3.367675 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260705D-01
MO Center= 1.9D-02, -1.8D+00, -5.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.878867 3 C s 130 -14.541011 5 C s
43 -14.287587 2 C s 275 -12.419770 10 C s
159 11.855907 6 C s 219 -8.473163 8 C py
101 -7.197824 4 C s 162 5.801638 6 C pz
74 5.579063 3 C py 307 4.970114 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280326D-01
MO Center= -3.0D-01, -8.5D-01, -3.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.104918 2 C s 159 -9.692142 6 C s
72 -7.148134 3 C s 101 5.325849 4 C s
275 -5.328626 10 C s 75 -4.716057 3 C pz
219 4.457507 8 C py 73 4.216108 3 C px
306 -4.185714 11 C py 161 -3.894497 6 C py
Vector 66 Occ=0.000000D+00 E= 1.315146D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.619359 3 C s 130 -6.418994 5 C s
43 4.738922 2 C s 323 -3.970667 12 H s
104 -3.783308 4 C pz 363 3.422444 16 H s
219 3.339159 8 C py 74 3.225749 3 C py
277 2.861231 10 C py 131 2.684257 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395892D-01
MO Center= -5.9D-02, -8.7D-01, 6.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.248855 16 H s 277 3.959843 10 C py
373 -3.455557 17 H s 275 2.938892 10 C s
305 -2.459393 11 C px 43 -2.442185 2 C s
306 2.330294 11 C py 72 2.132287 3 C s
162 2.102088 6 C pz 74 -1.973606 3 C py
Vector 68 Occ=0.000000D+00 E= 1.405792D-01
MO Center= -5.4D-01, -4.9D-01, 4.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.697645 3 C s 43 -13.193973 2 C s
159 11.786556 6 C s 101 -7.370970 4 C s
74 6.698846 3 C py 130 -6.365948 5 C s
75 5.553214 3 C pz 46 5.287369 2 C pz
161 4.305628 6 C py 220 4.251401 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.454826D-01
MO Center= -5.1D-01, 3.2D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.052531 2 C s 159 -10.465280 6 C s
132 -8.335159 5 C py 73 7.819572 3 C px
104 -7.572580 4 C pz 75 -7.278962 3 C pz
130 -7.183347 5 C s 46 -6.825133 2 C pz
323 6.130249 12 H s 393 -6.099769 19 H s
Vector 70 Occ=0.000000D+00 E= 1.492117D-01
MO Center= -2.9D-01, 2.1D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.797007 3 C s 130 -6.820688 5 C s
104 -5.618168 4 C pz 275 -5.035921 10 C s
323 4.940946 12 H s 103 -4.617011 4 C py
101 -4.521391 4 C s 159 4.368109 6 C s
102 4.267463 4 C px 393 -3.844731 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504527D-01
MO Center= 4.8D-01, 1.3D+00, -5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.443511 2 C s 159 -9.626373 6 C s
103 8.957483 4 C py 333 -8.708040 13 H s
132 -8.639504 5 C py 75 -7.923410 3 C pz
101 7.627695 4 C s 130 -6.591118 5 C s
102 5.856660 4 C px 343 5.692903 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601217D-01
MO Center= 4.1D-02, 5.3D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.344915 14 H s 132 -7.206539 5 C py
72 -6.315282 3 C s 162 -5.783247 6 C pz
133 5.609491 5 C pz 220 4.460709 8 C pz
103 4.416653 4 C py 333 -3.774611 13 H s
43 3.694959 2 C s 159 -3.072518 6 C s
Vector 73 Occ=0.000000D+00 E= 1.639374D-01
MO Center= 5.1D-01, -2.8D-02, 7.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -19.200430 3 C s 43 17.492328 2 C s
159 -14.698738 6 C s 101 11.256999 4 C s
75 -10.172783 3 C pz 130 9.596039 5 C s
74 -6.040104 3 C py 133 -4.691989 5 C pz
219 -4.324893 8 C py 44 3.894139 2 C px
Vector 74 Occ=0.000000D+00 E= 1.642144D-01
MO Center= -4.8D-01, -1.2D+00, 5.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.459488 3 C s 130 -23.433097 5 C s
104 -10.846718 4 C pz 393 -9.567222 19 H s
101 -9.174297 4 C s 74 8.795105 3 C py
102 7.298321 4 C px 43 -6.703409 2 C s
159 6.649515 6 C s 307 5.982949 11 C pz
Vector 75 Occ=0.000000D+00 E= 1.708576D-01
MO Center= 3.6D-01, -5.7D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.620020 3 C s 103 5.199508 4 C py
130 -4.724833 5 C s 43 -4.538035 2 C s
333 -4.387153 13 H s 306 3.886486 11 C py
343 3.533973 14 H s 307 3.340871 11 C pz
132 -3.132704 5 C py 45 2.935105 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809285D-01
MO Center= -4.4D-01, 5.5D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.076778 2 C s 130 -9.646591 5 C s
72 6.992546 3 C s 75 -6.717771 3 C pz
133 -6.169668 5 C pz 102 6.040288 4 C px
333 5.721906 13 H s 104 -5.101601 4 C pz
159 -5.113795 6 C s 103 -4.822046 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824541D-01
MO Center= 5.1D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.449315 5 C s 43 -18.253763 2 C s
104 14.816684 4 C pz 72 -13.767689 3 C s
75 12.005772 3 C pz 159 9.807702 6 C s
132 8.423844 5 C py 73 -7.740997 3 C px
102 -7.523358 4 C px 131 -6.437913 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928101D-01
MO Center= 1.8D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.845978 2 C s 72 -17.030091 3 C s
159 -15.146847 6 C s 101 9.029983 4 C s
46 -6.033838 2 C pz 73 5.430581 3 C px
131 5.062928 5 C px 104 -4.621173 4 C pz
74 -4.547259 3 C py 130 4.249782 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977741D-01
MO Center= -8.5D-02, -1.6D-02, 9.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.640171 2 C s 75 -10.614133 3 C pz
159 -10.658638 6 C s 73 10.144008 3 C px
130 -9.998797 5 C s 161 -8.021170 6 C py
131 7.452590 5 C px 306 -6.622075 11 C py
133 -6.437786 5 C pz 104 -5.595106 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024659D-01
MO Center= 2.5D-01, 9.2D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.610762 3 C s 130 -37.791712 5 C s
104 -17.085448 4 C pz 101 -13.917880 4 C s
74 11.127477 3 C py 102 9.968757 4 C px
159 9.735707 6 C s 43 -7.745458 2 C s
161 6.661151 6 C py 75 -5.858296 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072726D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.442673 3 C s 130 -31.534055 5 C s
133 -14.384604 5 C pz 219 13.547711 8 C py
75 -12.714395 3 C pz 74 12.603436 3 C py
162 10.505976 6 C pz 104 -10.354681 4 C pz
101 -9.897826 4 C s 275 9.342552 10 C s
Vector 82 Occ=0.000000D+00 E= 2.241065D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.198379 2 C s 159 -16.342033 6 C s
72 -11.724030 3 C s 132 -10.018191 5 C py
219 -8.597490 8 C py 104 -8.428282 4 C pz
46 -7.580863 2 C pz 162 6.180533 6 C pz
101 6.014083 4 C s 102 5.753999 4 C px
Vector 83 Occ=0.000000D+00 E= 2.349828D-01
MO Center= 4.3D-01, -4.3D-01, 4.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.224008 3 C s 219 -12.627326 8 C py
275 -11.549792 10 C s 130 -8.985869 5 C s
73 6.986436 3 C px 220 -5.803249 8 C pz
104 -5.010387 4 C pz 75 -4.830852 3 C pz
213 4.409584 8 C s 217 4.310804 8 C s
Vector 84 Occ=0.000000D+00 E= 2.410508D-01
MO Center= 3.6D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.082475 5 C s 72 47.598256 3 C s
104 -26.252691 4 C pz 75 -24.042773 3 C pz
43 18.794731 2 C s 102 18.415036 4 C px
133 -15.680683 5 C pz 132 -14.054073 5 C py
73 12.684561 3 C px 103 11.444282 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461312D-01
MO Center= 5.9D-02, -8.4D-02, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.197547 3 C s 101 -14.403670 4 C s
130 -14.391117 5 C s 159 13.300217 6 C s
43 -12.314573 2 C s 275 11.144538 10 C s
74 9.822150 3 C py 219 8.486614 8 C py
75 7.553372 3 C pz 104 -7.251360 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519616D-01
MO Center= 4.7D-01, -6.7D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.268916 5 C s 72 -22.030520 3 C s
104 12.295085 4 C pz 75 11.752698 3 C pz
132 10.932843 5 C py 73 -10.773651 3 C px
219 10.144195 8 C py 43 -9.903787 2 C s
306 -6.900307 11 C py 133 6.845013 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.577060D-01
MO Center= 2.3D-01, 2.6D-01, 7.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.193262 3 C s 130 -18.925774 5 C s
104 -11.843957 4 C pz 219 10.649550 8 C py
306 -8.477439 11 C py 101 -7.710162 4 C s
74 7.532752 3 C py 393 -5.889122 19 H s
102 4.860953 4 C px 275 4.739235 10 C s
Vector 88 Occ=0.000000D+00 E= 2.616966D-01
MO Center= 1.6D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.405587 2 C s 72 -44.236549 3 C s
159 -41.210229 6 C s 101 25.864234 4 C s
75 -20.753404 3 C pz 74 -16.238532 3 C py
161 -15.053068 6 C py 73 12.740403 3 C px
162 -10.646097 6 C pz 130 10.535115 5 C s
Vector 89 Occ=0.000000D+00 E= 2.670936D-01
MO Center= -3.5D-01, 1.1D-01, 5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 55.921242 2 C s 159 -38.204921 6 C s
72 -25.029000 3 C s 75 -24.803676 3 C pz
101 21.896789 4 C s 132 -18.153804 5 C py
73 14.560201 3 C px 275 10.790092 10 C s
104 -9.641073 4 C pz 74 -9.106836 3 C py
Vector 90 Occ=0.000000D+00 E= 2.722886D-01
MO Center= -3.0D-01, 5.6D-01, 7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.447526 3 C s 130 -15.069695 5 C s
43 -11.182343 2 C s 159 7.939764 6 C s
101 -7.877096 4 C s 275 7.543643 10 C s
133 -7.120250 5 C pz 162 7.140922 6 C pz
307 7.090198 11 C pz 74 5.742985 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771360D-01
MO Center= 7.5D-01, 7.6D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.775147 2 C s 159 -29.745312 6 C s
75 -23.112384 3 C pz 133 -16.400732 5 C pz
73 14.140755 3 C px 101 13.586736 4 C s
130 -13.547342 5 C s 104 -11.782023 4 C pz
131 10.225706 5 C px 161 -8.825456 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872286D-01
MO Center= -2.2D-02, -3.0D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.981473 3 C s 130 -25.207629 5 C s
275 -17.652857 10 C s 104 -14.117644 4 C pz
219 -10.096004 8 C py 102 8.908800 4 C px
132 -8.140489 5 C py 75 -7.289818 3 C pz
133 -6.475562 5 C pz 307 6.283428 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901752D-01
MO Center= -1.7D-01, 3.6D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.042250 2 C s 130 -19.365427 5 C s
75 -15.044259 3 C pz 72 13.583236 3 C s
275 -13.332446 10 C s 132 -12.307342 5 C py
104 -11.896224 4 C pz 159 -10.510369 6 C s
73 9.257675 3 C px 102 7.511949 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935039D-01
MO Center= 6.5D-03, 7.6D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.260667 3 C pz 307 10.274154 11 C pz
219 -10.218654 8 C py 220 -10.208682 8 C pz
72 10.004615 3 C s 130 -8.417715 5 C s
133 -7.493981 5 C pz 73 5.934305 3 C px
162 5.937019 6 C pz 104 -5.547564 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045461D-01
MO Center= -4.2D-02, 6.4D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.304114 5 C s 43 -28.496794 2 C s
72 -26.569220 3 C s 104 25.646525 4 C pz
75 22.789081 3 C pz 132 21.401143 5 C py
159 16.753841 6 C s 102 -16.341686 4 C px
73 -13.637424 3 C px 46 9.608234 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135506D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.222392 3 C s 130 -12.154189 5 C s
43 -11.754403 2 C s 159 9.934419 6 C s
101 -8.380316 4 C s 74 7.228185 3 C py
275 5.613622 10 C s 161 4.933803 6 C py
160 -3.758491 6 C px 213 -3.696765 8 C s
Vector 97 Occ=0.000000D+00 E= 3.230639D-01
MO Center= -5.1D-02, -4.5D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.904137 3 C s 130 -32.402922 5 C s
43 -21.690436 2 C s 159 20.161962 6 C s
101 -17.476701 4 C s 104 -14.654593 4 C pz
74 13.351494 3 C py 161 9.865772 6 C py
102 9.334147 4 C px 219 -6.563457 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290552D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.604745 3 C s 130 -32.143763 5 C s
43 17.460071 2 C s 104 -15.667020 4 C pz
75 -13.369785 3 C pz 133 -13.410361 5 C pz
74 12.590027 3 C py 102 9.859918 4 C px
73 8.219327 3 C px 188 8.019611 7 O s
Vector 99 Occ=0.000000D+00 E= 3.388745D-01
MO Center= 4.0D-01, -1.0D-02, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.941256 5 C s 72 -7.962637 3 C s
246 -6.003216 9 O s 132 5.792110 5 C py
161 -5.733847 6 C py 104 5.574602 4 C pz
343 -5.377062 14 H s 101 5.227457 4 C s
219 5.156509 8 C py 126 5.084644 5 C s
Vector 100 Occ=0.000000D+00 E= 3.485963D-01
MO Center= 4.4D-01, -3.7D-01, -7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.327955 2 C s 159 -17.046056 6 C s
72 -16.741272 3 C s 74 -13.574924 3 C py
219 -11.662088 8 C py 101 10.517711 4 C s
132 -10.549758 5 C py 306 9.688698 11 C py
75 -6.266903 3 C pz 103 5.700208 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575216D-01
MO Center= 6.0D-01, -2.4D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.456041 2 C s 72 -19.499090 3 C s
159 -17.404935 6 C s 103 -11.709777 4 C py
75 -11.432129 3 C pz 101 10.312271 4 C s
161 -10.076384 6 C py 246 -8.361277 9 O s
393 -7.565142 19 H s 73 7.361027 3 C px
Vector 102 Occ=0.000000D+00 E= 3.595777D-01
MO Center= -4.3D-01, 9.1D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.223670 3 C s 130 -23.073269 5 C s
159 21.945835 6 C s 43 -19.284988 2 C s
74 18.303971 3 C py 101 -16.153099 4 C s
306 -10.156409 11 C py 104 -8.291195 4 C pz
275 7.844565 10 C s 393 -6.293203 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634156D-01
MO Center= 1.3D-01, -1.3D-02, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.335751 2 C s 130 -12.150387 5 C s
104 -9.546510 4 C pz 159 -8.071982 6 C s
132 -7.996227 5 C py 75 -7.650000 3 C pz
102 6.234645 4 C px 72 5.384530 3 C s
103 5.265825 4 C py 188 -4.700285 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662715D-01
MO Center= -4.8D-02, 1.6D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.614388 2 C s 159 -20.299353 6 C s
75 -12.344543 3 C pz 162 -9.811269 6 C pz
104 -9.420679 4 C pz 72 -9.070414 3 C s
101 8.149502 4 C s 130 -8.001743 5 C s
161 -7.815559 6 C py 73 7.762208 3 C px
Vector 105 Occ=0.000000D+00 E= 3.810239D-01
MO Center= 9.7D-02, 1.1D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.941971 5 C s 72 21.628536 3 C s
43 10.582721 2 C s 104 -8.981975 4 C pz
132 -8.244504 5 C py 74 7.808464 3 C py
75 -7.600226 3 C pz 188 7.194188 7 O s
102 5.999339 4 C px 14 -5.950353 1 O s
Vector 106 Occ=0.000000D+00 E= 3.864403D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.034485 3 C s 130 -10.587549 5 C s
104 -5.650702 4 C pz 68 4.878922 3 C s
103 4.111574 4 C py 75 -3.706585 3 C pz
102 3.556202 4 C px 300 -3.395372 11 C s
275 -3.027711 10 C s 97 2.935691 4 C s
Vector 107 Occ=0.000000D+00 E= 3.926118D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.731121 3 C s 159 23.289425 6 C s
43 -22.967664 2 C s 101 -16.158730 4 C s
130 -14.484209 5 C s 74 13.547748 3 C py
275 9.428783 10 C s 219 9.371339 8 C py
75 8.467534 3 C pz 306 -6.972321 11 C py
Vector 108 Occ=0.000000D+00 E= 4.290885D-01
MO Center= -2.3D-01, -5.4D-01, -4.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.929005 5 C s 72 -12.131545 3 C s
75 11.947313 3 C pz 43 -10.737253 2 C s
104 8.216976 4 C pz 159 8.161680 6 C s
73 -7.312296 3 C px 133 6.641455 5 C pz
300 6.265087 11 C s 102 -5.372494 4 C px
Vector 109 Occ=0.000000D+00 E= 4.384318D-01
MO Center= -2.5D-02, -7.9D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.864775 2 C s 159 -7.882707 6 C s
72 -6.623336 3 C s 75 -4.712357 3 C pz
306 -4.730204 11 C py 39 -4.616211 2 C s
300 4.532672 11 C s 219 3.779288 8 C py
188 3.690459 7 O s 101 3.477953 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479789D-01
MO Center= 3.1D-01, -2.1D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.909620 2 C s 159 -28.074522 6 C s
75 -20.828290 3 C pz 101 15.130435 4 C s
72 -13.518276 3 C s 73 12.341072 3 C px
74 -10.224607 3 C py 188 8.808144 7 O s
132 -8.667415 5 C py 133 -8.300472 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606198D-01
MO Center= 4.5D-02, 1.2D+00, 2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.032346 5 C s 72 -11.775201 3 C s
75 7.650724 3 C pz 104 5.814778 4 C pz
132 4.740923 5 C py 43 -4.679316 2 C s
213 4.637625 8 C s 73 -4.598012 3 C px
14 -4.446276 1 O s 219 -4.233137 8 C py
Vector 112 Occ=0.000000D+00 E= 4.662342D-01
MO Center= 7.7D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.372547 2 C s 300 6.851287 11 C s
159 -6.051759 6 C s 188 5.402720 7 O s
155 -5.344024 6 C s 97 -4.545199 4 C s
162 4.546953 6 C pz 213 -4.066042 8 C s
130 -3.390434 5 C s 75 -3.213237 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802666D-01
MO Center= -5.1D-01, 9.8D-01, 7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.879239 3 C s 43 -15.817576 2 C s
159 13.105022 6 C s 130 -10.597671 5 C s
39 -7.471258 2 C s 101 -7.194823 4 C s
14 5.428442 1 O s 126 5.315485 5 C s
74 5.030706 3 C py 188 -4.991542 7 O s
Vector 114 Occ=0.000000D+00 E= 4.842292D-01
MO Center= 1.3D-01, 6.1D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.509528 2 C s 219 -4.281730 8 C py
300 4.211904 11 C s 126 4.074321 5 C s
97 -3.981877 4 C s 75 -3.951015 3 C pz
159 -3.582071 6 C s 271 -3.330142 10 C s
275 -3.098888 10 C s 101 3.075927 4 C s
Vector 115 Occ=0.000000D+00 E= 5.044555D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.606260 4 C s 75 12.452032 3 C pz
130 12.036156 5 C s 43 -9.766206 2 C s
126 -8.243424 5 C s 159 8.194768 6 C s
73 -7.888875 3 C px 132 7.304199 5 C py
300 6.983220 11 C s 72 -6.002356 3 C s
center of mass
--------------
x = 0.06355772 y = 0.06883041 z = 0.08845089
moments of inertia (a.u.)
------------------
2949.123354607274 383.826509308006 677.555626633683
383.826509308006 1630.489013660692 -892.262154625731
677.555626633683 -892.262154625731 2143.668866841418
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.628975 -2.718102 -2.718102 6.065178
1 0 1 0 -0.866445 -0.664354 -0.664354 0.462262
1 0 0 1 -1.522276 -1.918674 -1.918674 2.315072
2 2 0 0 -47.743774 -136.430899 -136.430899 225.118025
2 1 1 0 5.503725 98.801159 98.801159 -192.098592
2 1 0 1 -1.855836 181.364809 181.364809 -364.585454
2 0 2 0 -51.898540 -500.148217 -500.148217 948.397895
2 0 1 1 -6.291203 -239.135857 -239.135857 471.980511
2 0 0 2 -46.122240 -355.203837 -355.203837 664.285434
Line search:
step= 1.00 grad=-1.8D-06 hess= 1.6D-07 energy= -535.491413 mode=accept
new step= 1.00 predicted energy= -535.491413
--------
Step 48
--------
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 -1.33957928 2.73699741 2.50799330
2 C 6.0000 -1.22411372 1.55667376 2.25989564
3 C 6.0000 -0.52193389 1.00434731 1.08872391
4 C 6.0000 0.08534276 1.84136375 0.14875533
5 C 6.0000 0.74087439 1.28050915 -0.92818918
6 C 6.0000 0.81061279 -0.10592327 -1.09853828
7 O 8.0000 1.50753130 -0.65096757 -2.14151022
8 C 6.0000 0.18009718 -0.95769217 -0.17459222
9 O 8.0000 0.17775496 -2.32071752 -0.20225662
10 C 6.0000 0.25253489 -3.04139281 -1.43765995
11 C 6.0000 -0.46839400 -0.37628715 0.91085619
12 H 1.0000 -1.66281607 0.79630972 2.93618273
13 H 1.0000 0.03823678 2.91215703 0.28176037
14 H 1.0000 1.23055954 1.91447461 -1.65872292
15 H 1.0000 1.87187475 0.05605871 -2.68293295
16 H 1.0000 0.01513317 -4.06922552 -1.17751569
17 H 1.0000 1.24447715 -2.98944286 -1.87645499
18 H 1.0000 -0.48353430 -2.66845580 -2.15101676
19 H 1.0000 -0.94015492 -1.03934715 1.62446316
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3885791355
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0651784277 0.4622624784 2.3150719949
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29711E-07
Largest S eigenvalue : 8.45350E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.30D-07 1.60D-06 3.55D-06 6.04D-06 8.45D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2455.9
Time prior to 1st pass: 2455.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4914126243 -1.12D+03 1.09D-06 6.16D-08 2460.9
d= 0,ls=0.0,diis 2 -535.4914126035 2.09D-08 7.34D-07 2.66D-07 2465.9
Total DFT energy = -535.491412603482
One electron energy = -1881.111143164789
Coulomb energy = 836.469280114939
Exchange-Corr. energy = -72.238128689133
Nuclear repulsion energy = 581.388579135502
Numeric. integr. density = 79.999991091173
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019337D+01
MO Center= -2.9D-01, 1.3D+00, 7.3D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.444587 3 C s 60 0.356032 3 C s
88 -0.346653 4 C s 89 -0.277655 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097690D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467261 7 O s 184 0.320104 7 O s
238 0.181947 9 O s 176 -0.158566 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070928D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469962 9 O s 242 0.325576 9 O s
180 -0.200291 7 O s 184 -0.162850 7 O s
213 0.158531 8 C s 234 -0.158698 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046827D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483220 1 O s 10 0.315298 1 O s
35 0.215137 2 C s 2 -0.164864 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780898D-01
MO Center= 8.5D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221777 3 C s 296 0.216769 11 C s
93 0.209664 4 C s 122 0.198430 5 C s
151 0.173796 6 C s 209 0.172625 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804300D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.259822 8 C s 93 0.236824 4 C s
122 0.203402 5 C s 267 0.192312 10 C s
296 -0.178319 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784126D-01
MO Center= 3.9D-02, 5.2D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.271052 3 C s 151 -0.249989 6 C s
122 -0.209631 5 C s 296 0.175122 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111217D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332663 10 C s 93 -0.170129 4 C s
151 0.156715 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672452D-01
MO Center= 7.0D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218247 11 C s 35 0.201466 2 C s
151 0.174403 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445900D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229574 4 C s 35 -0.188976 2 C s
122 -0.188139 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805146D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.224018 2 C s 209 0.171898 8 C s
Vector 22 Occ=2.000000D+00 E=-5.746004D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194152 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343081D-01
MO Center= -9.2D-02, 8.6D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121569 9 O py 38 0.120300 2 C pz
321 0.111009 12 H s 96 -0.109494 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.087997D-01
MO Center= -1.3D-02, -5.1D-01, 6.4D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163286 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911667D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192416 3 C s 130 -0.154806 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815119D-01
MO Center= 3.5D-01, -2.1D+00, -9.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181203 9 O px 268 0.180101 10 C px
243 0.156673 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594898D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139238 6 C s 299 0.138002 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.502157D-01
MO Center= -1.2D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127185 7 O py 8 0.119153 1 O py
298 0.119663 11 C py 10 0.115507 1 O s
391 -0.115489 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449675D-01
MO Center= 4.8D-02, -7.3D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.139857 10 C py 268 0.127720 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342915D-01
MO Center= 4.7D-01, -3.5D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192457 7 O px 185 0.168268 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216440D-01
MO Center= -7.9D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190975 1 O py 72 -0.178472 3 C s
182 -0.163983 7 O py
Vector 32 Occ=2.000000D+00 E=-4.066036D-01
MO Center= -7.1D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219200 1 O px 36 0.188375 2 C px
11 0.182046 1 O px
Vector 33 Occ=2.000000D+00 E=-3.958187D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194313 7 O py 186 0.160080 7 O py
96 -0.150939 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857766D-01
MO Center= 7.3D-03, 2.2D-01, 1.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183222 4 C py 66 -0.154132 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702708D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146250 7 O px 185 0.135877 7 O px
239 -0.131853 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437793D-01
MO Center= 1.2D-01, -6.1D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.187960 9 O pz 245 0.174271 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.263638D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252927 9 O px 243 0.239089 9 O px
235 0.174207 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661489D-01
MO Center= 7.4D-02, 4.7D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188915 5 C px 297 -0.178690 11 C px
127 0.167383 5 C px 301 -0.156340 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620301D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325212 1 O pz 13 0.302923 1 O pz
5 0.225178 1 O pz 43 0.204898 2 C s
7 -0.179674 1 O px 11 -0.167490 1 O px
322 -0.164581 12 H s
Vector 40 Occ=2.000000D+00 E=-2.359683D-01
MO Center= 2.5D-01, -2.9D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207360 9 O px 243 0.203610 9 O px
210 -0.162194 8 C px 214 -0.157510 8 C px
Vector 41 Occ=0.000000D+00 E=-6.741894D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274255 2 C px 156 0.208428 6 C px
11 -0.201571 1 O px 36 0.202343 2 C px
102 -0.188246 4 C px 7 -0.186171 1 O px
73 0.184805 3 C px 42 0.167097 2 C pz
152 0.156418 6 C px 158 0.153669 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.009678D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.532712 8 C py 305 -0.477158 11 C px
275 0.470668 10 C s 131 -0.428732 5 C px
220 0.428306 8 C pz 102 0.340070 4 C px
218 0.341685 8 C px 307 -0.315526 11 C pz
133 -0.302368 5 C pz 127 -0.280344 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472438D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718267 14 H s 275 -1.548557 10 C s
43 -1.089256 2 C s 353 1.088860 15 H s
133 1.072389 5 C pz 75 0.907216 3 C pz
131 -0.779321 5 C px 219 -0.693925 8 C py
383 0.572941 18 H s 132 -0.568029 5 C py
Vector 44 Occ=0.000000D+00 E=-3.147642D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.215256 10 C s 43 1.838271 2 C s
393 -1.613658 19 H s 383 -1.488455 18 H s
130 -1.381110 5 C s 363 -1.386662 16 H s
343 1.123386 14 H s 75 -1.074421 3 C pz
306 -1.051693 11 C py 307 1.047891 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.501395D-03
MO Center= -3.4D-01, 5.7D-01, 7.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.513145 3 C s 343 -2.393200 14 H s
43 2.347149 2 C s 133 -2.061775 5 C pz
393 -1.996430 19 H s 323 -1.955521 12 H s
75 -1.692797 3 C pz 130 -1.418750 5 C s
306 -1.376131 11 C py 131 1.354980 5 C px
Vector 46 Occ=0.000000D+00 E= 1.490778D-02
MO Center= -7.0D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.253976 5 C s 275 2.226634 10 C s
333 -2.208510 13 H s 393 2.090537 19 H s
43 -1.897366 2 C s 343 -1.675487 14 H s
72 -1.626481 3 C s 306 1.564157 11 C py
103 1.475734 4 C py 383 -1.243614 18 H s
Vector 47 Occ=0.000000D+00 E= 2.315307D-02
MO Center= -1.4D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.497093 3 C s 130 -2.407086 5 C s
383 -2.381783 18 H s 363 2.178138 16 H s
275 -1.729508 10 C s 373 1.539786 17 H s
219 -1.224305 8 C py 75 -1.154581 3 C pz
102 0.954671 4 C px 104 -0.897807 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.731494D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.538165 3 C s 130 -5.326695 5 C s
323 2.872932 12 H s 104 -2.467621 4 C pz
43 -2.436406 2 C s 101 -2.187358 4 C s
162 1.826718 6 C pz 393 -1.794997 19 H s
74 1.421129 3 C py 159 1.400672 6 C s
Vector 49 Occ=0.000000D+00 E= 2.923901D-02
MO Center= 1.6D-01, -8.9D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.074237 5 C s 43 2.991892 2 C s
363 2.959719 16 H s 333 -2.716225 13 H s
103 2.694194 4 C py 275 2.614044 10 C s
159 -2.332934 6 C s 277 1.916092 10 C py
393 1.833120 19 H s 373 -1.783956 17 H s
Vector 50 Occ=0.000000D+00 E= 3.752376D-02
MO Center= -5.6D-02, -6.5D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.218824 2 C s 159 -2.403313 6 C s
383 2.360670 18 H s 75 -2.036535 3 C pz
373 -1.986979 17 H s 333 -1.769860 13 H s
72 -1.545097 3 C s 101 1.482039 4 C s
132 -1.257139 5 C py 103 1.239766 4 C py
Vector 51 Occ=0.000000D+00 E= 4.843579D-02
MO Center= -8.3D-02, -2.3D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.096179 3 C s 343 -3.590144 14 H s
393 -3.443597 19 H s 130 -3.276098 5 C s
363 3.185281 16 H s 373 -2.772521 17 H s
333 2.711930 13 H s 133 -2.453315 5 C pz
307 2.104849 11 C pz 103 -2.021100 4 C py
Vector 52 Occ=0.000000D+00 E= 5.665178D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.086853 14 H s 333 -4.232804 13 H s
132 -3.702145 5 C py 219 -3.014251 8 C py
101 2.728404 4 C s 103 2.718364 4 C py
393 -2.704603 19 H s 323 2.651317 12 H s
74 -2.213603 3 C py 353 -2.162959 15 H s
Vector 53 Occ=0.000000D+00 E= 6.016606D-02
MO Center= -4.4D-03, 3.6D-01, 9.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.881952 3 C s 130 -4.562225 5 C s
343 3.209072 14 H s 393 -2.975640 19 H s
333 -2.405491 13 H s 104 -2.375276 4 C pz
323 2.235979 12 H s 73 2.152860 3 C px
103 2.021648 4 C py 373 2.022806 17 H s
Vector 54 Occ=0.000000D+00 E= 6.679665D-02
MO Center= 5.3D-01, -6.3D-02, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.226604 3 C s 43 -8.106420 2 C s
130 -6.147652 5 C s 101 -5.785264 4 C s
159 5.719249 6 C s 74 3.605549 3 C py
161 2.419142 6 C py 275 2.235630 10 C s
73 -1.980356 3 C px 46 1.839223 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.116302D-02
MO Center= -8.3D-01, 4.7D-02, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.638320 3 C s 130 -8.521167 5 C s
101 -3.546010 4 C s 43 -3.277914 2 C s
104 -2.859459 4 C pz 75 -2.751391 3 C pz
159 2.443979 6 C s 307 2.383296 11 C pz
393 -2.335592 19 H s 102 2.242030 4 C px
Vector 56 Occ=0.000000D+00 E= 8.435506D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.950345 2 C s 75 -10.888914 3 C pz
159 -9.359571 6 C s 133 -8.492027 5 C pz
73 6.905392 3 C px 101 6.067839 4 C s
343 -5.638132 14 H s 131 5.500587 5 C px
130 -4.964403 5 C s 161 -4.389319 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663531D-02
MO Center= -5.3D-02, 9.8D-01, 4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.004010 2 C s 159 -9.020443 6 C s
101 6.563098 4 C s 75 -5.651262 3 C pz
72 -4.738882 3 C s 74 -3.994754 3 C py
132 -3.915069 5 C py 333 -3.931109 13 H s
133 -3.554391 5 C pz 73 3.038479 3 C px
Vector 58 Occ=0.000000D+00 E= 9.589025D-02
MO Center= -2.6D-01, -8.8D-01, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.917101 2 C s 219 6.677822 8 C py
306 -4.319843 11 C py 275 4.022365 10 C s
75 -3.765168 3 C pz 373 3.564343 17 H s
133 -3.462865 5 C pz 383 -3.224004 18 H s
393 -3.227332 19 H s 130 -2.970396 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010466D-01
MO Center= 3.7D-01, -4.1D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.461761 2 C s 219 5.124925 8 C py
159 -3.264461 6 C s 306 -2.975273 11 C py
275 2.959477 10 C s 131 2.877852 5 C px
160 -2.829510 6 C px 343 -2.806181 14 H s
133 -2.491861 5 C pz 75 -2.246222 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054449D-01
MO Center= -1.3D-01, -6.2D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.140769 2 C s 75 -9.508244 3 C pz
159 -9.183760 6 C s 133 -7.448436 5 C pz
275 -7.435604 10 C s 393 -6.517368 19 H s
130 -6.171253 5 C s 73 5.733908 3 C px
162 5.176309 6 C pz 101 5.100242 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122912D-01
MO Center= 5.8D-01, 1.1D+00, -7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.940156 2 C s 72 -13.705202 3 C s
159 -12.570651 6 C s 132 -6.246431 5 C py
343 5.809338 14 H s 101 5.479136 4 C s
46 -4.687193 2 C pz 75 -4.524778 3 C pz
74 -4.311478 3 C py 161 -4.031865 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142621D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.787347 3 C s 275 8.821217 10 C s
307 6.279344 11 C pz 393 -6.249322 19 H s
130 -5.428897 5 C s 306 -4.807228 11 C py
305 -4.408136 11 C px 323 -3.763504 12 H s
75 -3.448806 3 C pz 74 2.974209 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188573D-01
MO Center= 4.0D-01, 5.9D-01, -6.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.302339 3 C s 130 -10.503038 5 C s
159 7.539587 6 C s 275 6.658026 10 C s
43 -6.288338 2 C s 101 -5.799157 4 C s
74 5.621629 3 C py 104 -3.923984 4 C pz
103 3.515720 4 C py 343 -3.367217 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260709D-01
MO Center= 1.9D-02, -1.8D+00, -5.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.881072 3 C s 130 -14.541541 5 C s
43 -14.290012 2 C s 275 -12.419300 10 C s
159 11.857680 6 C s 219 -8.473457 8 C py
101 -7.198828 4 C s 162 5.802125 6 C pz
74 5.579646 3 C py 307 4.970136 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280326D-01
MO Center= -3.0D-01, -8.5D-01, -3.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.102415 2 C s 159 -9.690428 6 C s
72 -7.145458 3 C s 101 5.324838 4 C s
275 -5.329259 10 C s 75 -4.715716 3 C pz
219 4.456770 8 C py 73 4.216077 3 C px
306 -4.185622 11 C py 161 -3.893911 6 C py
Vector 66 Occ=0.000000D+00 E= 1.315144D-01
MO Center= -2.2D-01, 3.3D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.620917 3 C s 130 -6.420067 5 C s
43 4.739206 2 C s 323 -3.971075 12 H s
104 -3.783647 4 C pz 363 3.422774 16 H s
219 3.339139 8 C py 74 3.226137 3 C py
277 2.861262 10 C py 131 2.684415 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395890D-01
MO Center= -5.9D-02, -8.7D-01, 6.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.248452 16 H s 277 3.959376 10 C py
373 -3.455544 17 H s 275 2.938544 10 C s
305 -2.460025 11 C px 43 -2.441318 2 C s
306 2.329727 11 C py 72 2.133137 3 C s
162 2.102242 6 C pz 74 -1.973477 3 C py
Vector 68 Occ=0.000000D+00 E= 1.405788D-01
MO Center= -5.4D-01, -4.9D-01, 4.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.697625 3 C s 43 -13.191878 2 C s
159 11.785196 6 C s 101 -7.370001 4 C s
74 6.698615 3 C py 130 -6.367197 5 C s
75 5.552054 3 C pz 46 5.286261 2 C pz
161 4.305765 6 C py 220 4.251072 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.454827D-01
MO Center= -5.1D-01, 3.2D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.056889 2 C s 159 -10.468934 6 C s
132 -8.336136 5 C py 73 7.820170 3 C px
104 -7.571647 4 C pz 75 -7.280727 3 C pz
130 -7.181014 5 C s 46 -6.825952 2 C pz
323 6.129947 12 H s 393 -6.099515 19 H s
Vector 70 Occ=0.000000D+00 E= 1.492118D-01
MO Center= -2.9D-01, 2.1D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.795303 3 C s 130 -6.823585 5 C s
104 -5.620564 4 C pz 275 -5.038428 10 C s
323 4.940769 12 H s 103 -4.612828 4 C py
101 -4.517024 4 C s 159 4.362603 6 C s
102 4.270030 4 C px 393 -3.844204 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504512D-01
MO Center= 4.8D-01, 1.3D+00, -5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.445323 2 C s 159 -9.628560 6 C s
103 8.959630 4 C py 333 -8.709696 13 H s
132 -8.640459 5 C py 75 -7.923724 3 C pz
101 7.629783 4 C s 130 -6.588530 5 C s
102 5.855013 4 C px 343 5.693001 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601210D-01
MO Center= 4.1D-02, 5.3D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.345315 14 H s 132 -7.205474 5 C py
72 -6.315239 3 C s 162 -5.784412 6 C pz
133 5.611059 5 C pz 220 4.461386 8 C pz
103 4.416509 4 C py 333 -3.774435 13 H s
43 3.691870 2 C s 159 -3.070115 6 C s
Vector 73 Occ=0.000000D+00 E= 1.639371D-01
MO Center= 5.1D-01, -2.7D-02, 7.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -19.218803 3 C s 43 17.498168 2 C s
159 -14.704104 6 C s 101 11.263300 4 C s
75 -10.171042 3 C pz 130 9.609474 5 C s
74 -6.045705 3 C py 133 -4.689981 5 C pz
219 -4.325588 8 C py 44 3.894155 2 C px
Vector 74 Occ=0.000000D+00 E= 1.642148D-01
MO Center= -4.8D-01, -1.2D+00, 5.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.447860 3 C s 130 -23.426994 5 C s
104 -10.844579 4 C pz 393 -9.569076 19 H s
101 -9.168104 4 C s 74 8.791292 3 C py
102 7.298655 4 C px 43 -6.694853 2 C s
159 6.641780 6 C s 307 5.984645 11 C pz
Vector 75 Occ=0.000000D+00 E= 1.708575D-01
MO Center= 3.6D-01, -5.7D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.620131 3 C s 103 5.199403 4 C py
130 -4.724991 5 C s 43 -4.538320 2 C s
333 -4.387008 13 H s 306 3.886547 11 C py
343 3.534163 14 H s 307 3.340992 11 C pz
132 -3.132814 5 C py 45 2.935193 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809283D-01
MO Center= -4.4D-01, 5.5D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.067596 2 C s 130 -9.641498 5 C s
72 6.991649 3 C s 75 -6.713089 3 C pz
133 -6.167577 5 C pz 102 6.038265 4 C px
333 5.722359 13 H s 104 -5.096932 4 C pz
159 -5.108143 6 C s 103 -4.822925 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824537D-01
MO Center= 5.1D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.452288 5 C s 43 -18.259754 2 C s
104 14.818565 4 C pz 72 -13.768661 3 C s
75 12.008460 3 C pz 159 9.810661 6 C s
132 8.424503 5 C py 73 -7.741970 3 C px
102 -7.525309 4 C px 131 -6.438583 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928089D-01
MO Center= 1.8D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.842715 2 C s 72 -17.026454 3 C s
159 -15.144506 6 C s 101 9.028180 4 C s
46 -6.033019 2 C pz 73 5.429685 3 C px
131 5.062488 5 C px 104 -4.620896 4 C pz
74 -4.546132 3 C py 130 4.248194 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977739D-01
MO Center= -8.5D-02, -1.6D-02, 9.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.641854 2 C s 75 -10.613983 3 C pz
159 -10.659670 6 C s 73 10.144205 3 C px
130 -9.997293 5 C s 161 -8.021568 6 C py
131 7.452544 5 C px 306 -6.622402 11 C py
133 -6.437627 5 C pz 104 -5.594800 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024658D-01
MO Center= 2.5D-01, 9.2D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.611370 3 C s 130 -37.792991 5 C s
104 -17.086392 4 C pz 101 -13.917657 4 C s
74 11.127681 3 C py 102 9.969372 4 C px
159 9.734800 6 C s 43 -7.743771 2 C s
161 6.660696 6 C py 75 -5.859208 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072707D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.443140 3 C s 130 -31.533045 5 C s
133 -14.383602 5 C pz 219 13.547327 8 C py
75 -12.713030 3 C pz 74 12.603708 3 C py
162 10.505799 6 C pz 104 -10.353350 4 C pz
101 -9.898822 4 C s 275 9.342651 10 C s
Vector 82 Occ=0.000000D+00 E= 2.241066D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.199042 2 C s 159 -16.342622 6 C s
72 -11.727612 3 C s 132 -10.017632 5 C py
219 -8.596293 8 C py 104 -8.427135 4 C pz
46 -7.581031 2 C pz 162 6.180199 6 C pz
101 6.014632 4 C s 102 5.753323 4 C px
Vector 83 Occ=0.000000D+00 E= 2.349827D-01
MO Center= 4.3D-01, -4.3D-01, 4.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.219735 3 C s 219 -12.628032 8 C py
275 -11.550143 10 C s 130 -8.982415 5 C s
73 6.986375 3 C px 220 -5.803141 8 C pz
104 -5.008866 4 C pz 75 -4.830181 3 C pz
213 4.409385 8 C s 217 4.311004 8 C s
Vector 84 Occ=0.000000D+00 E= 2.410491D-01
MO Center= 3.6D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.079073 5 C s 72 47.593742 3 C s
104 -26.251038 4 C pz 75 -24.044227 3 C pz
43 18.797407 2 C s 102 18.413681 4 C px
133 -15.681669 5 C pz 132 -14.054045 5 C py
73 12.685916 3 C px 103 11.444577 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461311D-01
MO Center= 5.9D-02, -8.4D-02, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.205886 3 C s 101 -14.404614 4 C s
130 -14.399137 5 C s 159 13.299998 6 C s
43 -12.312535 2 C s 275 11.144466 10 C s
74 9.823706 3 C py 219 8.486898 8 C py
75 7.549795 3 C pz 104 -7.255568 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519595D-01
MO Center= 4.7D-01, -6.7D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.266042 5 C s 72 -22.030999 3 C s
104 12.292444 4 C pz 75 11.748645 3 C pz
132 10.932434 5 C py 73 -10.770000 3 C px
219 10.146832 8 C py 43 -9.896048 2 C s
306 -6.902402 11 C py 133 6.842292 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.577039D-01
MO Center= 2.3D-01, 2.6D-01, 7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.192184 3 C s 130 -18.931806 5 C s
104 -11.848103 4 C pz 219 10.647455 8 C py
306 -8.475944 11 C py 101 -7.705251 4 C s
74 7.529983 3 C py 393 -5.888626 19 H s
102 4.862982 4 C px 275 4.740443 10 C s
Vector 88 Occ=0.000000D+00 E= 2.616962D-01
MO Center= 1.6D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.408285 2 C s 72 -44.240238 3 C s
159 -41.212832 6 C s 101 25.866129 4 C s
75 -20.754542 3 C pz 74 -16.240069 3 C py
161 -15.053457 6 C py 73 12.740726 3 C px
162 -10.646030 6 C pz 130 10.536966 5 C s
Vector 89 Occ=0.000000D+00 E= 2.670941D-01
MO Center= -3.5D-01, 1.1D-01, 5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 55.919951 2 C s 159 -38.204034 6 C s
72 -25.025723 3 C s 75 -24.804493 3 C pz
101 21.896340 4 C s 132 -18.153894 5 C py
73 14.560517 3 C px 275 10.790194 10 C s
104 -9.641283 4 C pz 74 -9.106338 3 C py
Vector 90 Occ=0.000000D+00 E= 2.722894D-01
MO Center= -3.0D-01, 5.6D-01, 7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.447932 3 C s 130 -15.069219 5 C s
43 -11.182515 2 C s 159 7.939198 6 C s
101 -7.876831 4 C s 275 7.541175 10 C s
133 -7.122285 5 C pz 162 7.141117 6 C pz
307 7.089230 11 C pz 74 5.742162 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771337D-01
MO Center= 7.5D-01, 7.6D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.774985 2 C s 159 -29.744497 6 C s
75 -23.112791 3 C pz 133 -16.401256 5 C pz
73 14.141031 3 C px 101 13.586126 4 C s
130 -13.550297 5 C s 104 -11.783430 4 C pz
131 10.225931 5 C px 161 -8.824896 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872283D-01
MO Center= -2.2D-02, -3.0D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.985880 3 C s 130 -25.213632 5 C s
275 -17.656601 10 C s 104 -14.121556 4 C pz
219 -10.099003 8 C py 102 8.911301 4 C px
132 -8.144186 5 C py 75 -7.294839 3 C pz
133 -6.477574 5 C pz 307 6.285970 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901759D-01
MO Center= -1.7D-01, 3.6D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.039273 2 C s 130 -19.360637 5 C s
75 -15.042384 3 C pz 72 13.579004 3 C s
275 -13.328777 10 C s 132 -12.304751 5 C py
104 -11.893397 4 C pz 159 -10.509482 6 C s
73 9.256684 3 C px 102 7.510066 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935031D-01
MO Center= 6.2D-03, 7.6D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.255604 3 C pz 307 10.271902 11 C pz
219 -10.216418 8 C py 220 -10.206656 8 C pz
72 9.998541 3 C s 130 -8.410476 5 C s
133 -7.491126 5 C pz 73 5.931492 3 C px
162 5.935872 6 C pz 104 -5.543153 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045457D-01
MO Center= -4.2D-02, 6.4D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.306879 5 C s 43 -28.497666 2 C s
72 -26.572101 3 C s 104 25.648155 4 C pz
75 22.790216 3 C pz 132 21.401561 5 C py
159 16.754226 6 C s 102 -16.342764 4 C px
73 -13.638045 3 C px 46 9.608489 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135517D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.222106 3 C s 130 -12.152376 5 C s
43 -11.757234 2 C s 159 9.936453 6 C s
101 -8.380720 4 C s 74 7.228217 3 C py
275 5.613909 10 C s 161 4.933886 6 C py
160 -3.758155 6 C px 213 -3.696602 8 C s
Vector 97 Occ=0.000000D+00 E= 3.230647D-01
MO Center= -5.1D-02, -4.5D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.900116 3 C s 130 -32.398274 5 C s
43 -21.693272 2 C s 159 20.163625 6 C s
101 -17.476492 4 C s 104 -14.651969 4 C pz
74 13.350496 3 C py 161 9.865665 6 C py
102 9.332511 4 C px 219 -6.562372 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290549D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.605788 3 C s 130 -32.143775 5 C s
43 17.458284 2 C s 104 -15.666982 4 C pz
75 -13.369129 3 C pz 133 -13.410155 5 C pz
74 12.589897 3 C py 102 9.859854 4 C px
73 8.218985 3 C px 188 8.020058 7 O s
Vector 99 Occ=0.000000D+00 E= 3.388743D-01
MO Center= 4.0D-01, -1.0D-02, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.944888 5 C s 72 -7.968732 3 C s
246 -6.002925 9 O s 132 5.792381 5 C py
161 -5.734896 6 C py 104 5.576123 4 C pz
343 -5.376957 14 H s 101 5.229328 4 C s
219 5.157028 8 C py 126 5.085201 5 C s
Vector 100 Occ=0.000000D+00 E= 3.485956D-01
MO Center= 4.4D-01, -3.7D-01, -7.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.326259 2 C s 159 -17.045834 6 C s
72 -16.746382 3 C s 74 -13.576596 3 C py
219 -11.662049 8 C py 101 10.518620 4 C s
132 -10.548758 5 C py 306 9.689973 11 C py
75 -6.265119 3 C pz 103 5.700905 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575203D-01
MO Center= 6.0D-01, -2.4D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.452473 2 C s 72 -19.492741 3 C s
159 -17.401448 6 C s 103 -11.708791 4 C py
75 -11.431561 3 C pz 101 10.310292 4 C s
161 -10.075325 6 C py 246 -8.360860 9 O s
393 -7.565337 19 H s 73 7.360691 3 C px
Vector 102 Occ=0.000000D+00 E= 3.595776D-01
MO Center= -4.3D-01, 9.0D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.224640 3 C s 130 -23.070782 5 C s
159 21.950082 6 C s 43 -19.291509 2 C s
74 18.304778 3 C py 101 -16.155114 4 C s
306 -10.155514 11 C py 104 -8.288780 4 C pz
275 7.846208 10 C s 46 6.261588 2 C pz
Vector 103 Occ=0.000000D+00 E= 3.634148D-01
MO Center= 1.3D-01, -1.3D-02, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.343592 2 C s 130 -12.157500 5 C s
104 -9.551558 4 C pz 159 -8.074715 6 C s
132 -7.997554 5 C py 75 -7.652558 3 C pz
102 6.237633 4 C px 72 5.389201 3 C s
103 5.262549 4 C py 188 -4.704305 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662696D-01
MO Center= -4.8D-02, 1.6D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.608916 2 C s 159 -20.297449 6 C s
75 -12.341519 3 C pz 162 -9.809629 6 C pz
104 -9.415860 4 C pz 72 -9.076602 3 C s
101 8.148842 4 C s 130 -7.993868 5 C s
161 -7.815712 6 C py 73 7.760527 3 C px
Vector 105 Occ=0.000000D+00 E= 3.810237D-01
MO Center= 9.7D-02, 1.1D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.944553 5 C s 72 21.629950 3 C s
43 10.585863 2 C s 104 -8.983783 4 C pz
132 -8.245519 5 C py 74 7.808952 3 C py
75 -7.602097 3 C pz 188 7.193458 7 O s
102 6.000426 4 C px 14 -5.950211 1 O s
Vector 106 Occ=0.000000D+00 E= 3.864400D-01
MO Center= -2.8D-01, 2.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.036324 3 C s 130 -10.588955 5 C s
104 -5.651863 4 C pz 68 4.879050 3 C s
103 4.110838 4 C py 75 -3.706452 3 C pz
102 3.556862 4 C px 300 -3.395666 11 C s
275 -3.026856 10 C s 97 2.936012 4 C s
Vector 107 Occ=0.000000D+00 E= 3.926111D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.728423 3 C s 159 23.287083 6 C s
43 -22.964802 2 C s 101 -16.157415 4 C s
130 -14.483395 5 C s 74 13.547053 3 C py
275 9.428665 10 C s 219 9.371359 8 C py
75 8.466595 3 C pz 306 -6.972297 11 C py
Vector 108 Occ=0.000000D+00 E= 4.290890D-01
MO Center= -2.3D-01, -5.4D-01, -4.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.929426 5 C s 72 -12.130412 3 C s
75 11.948867 3 C pz 43 -10.740210 2 C s
104 8.217673 4 C pz 159 8.163898 6 C s
73 -7.313244 3 C px 133 6.642036 5 C pz
300 6.264601 11 C s 102 -5.372925 4 C px
Vector 109 Occ=0.000000D+00 E= 4.384327D-01
MO Center= -2.5D-02, -7.9D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.867922 2 C s 159 -7.885375 6 C s
72 -6.626912 3 C s 75 -4.713502 3 C pz
306 -4.730069 11 C py 39 -4.615961 2 C s
300 4.533158 11 C s 219 3.779075 8 C py
188 3.691320 7 O s 101 3.479661 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479768D-01
MO Center= 3.1D-01, -2.1D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.909046 2 C s 159 -28.074347 6 C s
75 -20.827066 3 C pz 101 15.130835 4 C s
72 -13.520782 3 C s 73 12.340292 3 C px
74 -10.225217 3 C py 188 8.807633 7 O s
132 -8.667118 5 C py 133 -8.299834 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606189D-01
MO Center= 4.5D-02, 1.2D+00, 2.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.032893 5 C s 72 -11.773765 3 C s
75 7.652219 3 C pz 104 5.815358 4 C pz
132 4.741476 5 C py 43 -4.682475 2 C s
213 4.638444 8 C s 73 -4.598926 3 C px
14 -4.446107 1 O s 219 -4.233139 8 C py
Vector 112 Occ=0.000000D+00 E= 4.662325D-01
MO Center= 7.7D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.372870 2 C s 300 6.851055 11 C s
159 -6.051900 6 C s 188 5.402252 7 O s
155 -5.343733 6 C s 97 -4.545222 4 C s
162 4.546426 6 C pz 213 -4.065036 8 C s
130 -3.389730 5 C s 75 -3.213141 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802670D-01
MO Center= -5.1D-01, 9.8D-01, 7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.878396 3 C s 43 -15.816222 2 C s
159 13.103929 6 C s 130 -10.598306 5 C s
39 -7.471277 2 C s 101 -7.194648 4 C s
14 5.428648 1 O s 126 5.315402 5 C s
74 5.030275 3 C py 188 -4.991233 7 O s
Vector 114 Occ=0.000000D+00 E= 4.842260D-01
MO Center= 1.3D-01, 6.1D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.509352 2 C s 219 -4.282481 8 C py
300 4.211678 11 C s 126 4.075747 5 C s
97 -3.983555 4 C s 75 -3.952434 3 C pz
159 -3.581691 6 C s 271 -3.329600 10 C s
275 -3.098980 10 C s 101 3.075567 4 C s
Vector 115 Occ=0.000000D+00 E= 5.044538D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.605825 4 C s 75 12.452151 3 C pz
130 12.034364 5 C s 43 -9.767787 2 C s
126 -8.242436 5 C s 159 8.196180 6 C s
73 -7.888893 3 C px 132 7.304168 5 C py
300 6.984131 11 C s 72 -5.999006 3 C s
center of mass
--------------
x = 0.06355772 y = 0.06883041 z = 0.08845089
moments of inertia (a.u.)
------------------
2949.123354607274 383.826509308006 677.555626633683
383.826509308006 1630.489013660692 -892.262154625731
677.555626633683 -892.262154625731 2143.668866841418
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.628743 -2.718218 -2.718218 6.065178
1 0 1 0 -0.866419 -0.664341 -0.664341 0.462262
1 0 0 1 -1.521964 -1.918518 -1.918518 2.315072
2 2 0 0 -47.743787 -136.430906 -136.430906 225.118025
2 1 1 0 5.503245 98.800919 98.800919 -192.098592
2 1 0 1 -1.856021 181.364717 181.364717 -364.585454
2 0 2 0 -51.897252 -500.147573 -500.147573 948.397895
2 0 1 1 -6.290511 -239.135511 -239.135511 471.980511
2 0 0 2 -46.121933 -355.203683 -355.203683 664.285434
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.531438 5.172175 4.739420 0.000011 0.000005 0.000006
2 C -2.313240 2.941687 4.270584 0.000017 -0.000018 0.000008
3 C -0.986312 1.897941 2.057390 -0.000148 0.000007 -0.000098
4 C 0.161274 3.479673 0.281107 -0.000023 0.000022 -0.000032
5 C 1.400050 2.419811 -1.754023 0.000093 -0.000009 0.000076
6 C 1.531836 -0.200166 -2.075936 -0.000626 0.000016 -0.000378
7 O 2.848821 -1.230150 -4.046868 0.000028 0.000015 -0.000011
8 C 0.340334 -1.809776 -0.329931 0.001810 -0.000024 0.000395
9 O 0.335908 -4.385520 -0.382210 -0.003153 0.000043 -0.000380
10 C 0.477222 -5.747399 -2.716783 0.001514 -0.000030 0.000111
11 C -0.885136 -0.711080 1.721269 0.000454 -0.000022 0.000286
12 H -3.142267 1.504807 5.548581 -0.000016 0.000007 -0.000003
13 H 0.072257 5.503179 0.532450 -0.000015 -0.000001 -0.000001
14 H 2.325420 3.617832 -3.134532 0.000027 -0.000010 0.000010
15 H 3.537330 0.105936 -5.070008 -0.000079 0.000005 -0.000042
16 H 0.028598 -7.689721 -2.225182 0.000221 -0.000038 0.000054
17 H 2.351721 -5.649228 -3.545986 -0.000059 0.000176 -0.000109
18 H -0.913747 -5.042650 -4.064832 -0.000127 -0.000143 0.000060
19 H -1.776635 -1.964081 3.069790 0.000073 -0.000001 0.000048
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.30 |
----------------------------------------
| WALL | 0.01 | 15.38 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 48 -535.49141260 -1.7D-06 0.00081 0.00013 0.00294 0.01106 2815.7
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 1.21163 0.00000
2 Stretch 2 3 1.47301 0.00000
3 Stretch 2 12 1.10814 0.00000
4 Stretch 3 4 1.39747 0.00000
5 Stretch 3 11 1.39307 -0.00000
6 Stretch 4 5 1.37989 -0.00000
7 Stretch 4 13 1.08005 -0.00000
8 Stretch 5 6 1.39860 0.00000
9 Stretch 5 14 1.08415 -0.00000
10 Stretch 6 7 1.36768 0.00001
11 Stretch 6 8 1.40596 0.00000
12 Stretch 7 15 0.96217 -0.00000
13 Stretch 8 9 1.36331 -0.00000
14 Stretch 8 11 1.39168 0.00001
15 Stretch 9 10 1.43220 -0.00000
16 Stretch 10 16 1.08650 -0.00000
17 Stretch 10 17 1.08590 -0.00000
18 Stretch 10 18 1.09076 -0.00000
19 Stretch 11 19 1.08233 0.00000
20 Bend 1 2 3 124.99522 -0.00000
21 Bend 1 2 12 120.38046 -0.00000
22 Bend 2 3 4 121.15518 0.00000
23 Bend 2 3 11 119.43614 -0.00000
24 Bend 3 2 12 114.62431 0.00001
25 Bend 3 4 5 119.20592 -0.00001
26 Bend 3 4 13 119.47433 -0.00000
27 Bend 3 11 8 122.10926 0.00001
28 Bend 3 11 19 120.41217 -0.00000
29 Bend 4 3 11 119.40774 0.00000
30 Bend 4 5 6 121.44379 0.00001
31 Bend 4 5 14 120.18516 0.00000
32 Bend 5 4 13 121.31863 0.00001
33 Bend 5 6 7 120.88660 -0.00002
34 Bend 5 6 8 119.87780 -0.00000
35 Bend 6 5 14 118.36434 -0.00001
36 Bend 6 7 15 109.22193 -0.00001
37 Bend 6 8 9 126.37979 0.00006
38 Bend 6 8 11 117.93252 -0.00001
39 Bend 7 6 8 119.22401 0.00002
40 Bend 8 9 10 121.36618 0.00007
41 Bend 8 11 19 117.47844 -0.00000
42 Bend 9 8 11 115.63980 -0.00005
43 Bend 9 10 16 104.95638 -0.00002
44 Bend 9 10 17 111.85021 -0.00000
45 Bend 9 10 18 110.90721 0.00002
46 Bend 16 10 17 109.97460 -0.00000
47 Bend 16 10 18 109.42573 0.00001
48 Bend 17 10 18 109.62142 -0.00001
49 Torsion 1 2 3 4 0.14860 0.00000
50 Torsion 1 2 3 11 -179.49667 -0.00001
51 Torsion 2 3 4 5 179.52809 -0.00001
52 Torsion 2 3 4 13 -0.09245 -0.00001
53 Torsion 2 3 11 8 -179.97715 -0.00000
54 Torsion 2 3 11 19 0.15558 -0.00000
55 Torsion 3 4 5 6 -0.01656 0.00002
56 Torsion 3 4 5 14 -179.05791 -0.00001
57 Torsion 3 11 8 6 0.91205 0.00000
58 Torsion 3 11 8 9 178.55685 0.00007
59 Torsion 4 3 2 12 -179.82474 0.00000
60 Torsion 4 3 11 8 0.37132 -0.00002
61 Torsion 4 3 11 19 -179.49595 -0.00002
62 Torsion 4 5 6 7 -177.42540 -0.00006
63 Torsion 4 5 6 8 1.32613 -0.00004
64 Torsion 5 4 3 11 -0.82654 0.00001
65 Torsion 5 6 7 15 -1.61587 -0.00003
66 Torsion 5 6 8 9 -179.09965 -0.00005
67 Torsion 5 6 8 11 -1.73713 0.00003
68 Torsion 6 5 4 13 179.59675 0.00002
69 Torsion 6 8 9 10 -30.19672 0.00081
70 Torsion 6 8 11 19 -179.21697 -0.00000
71 Torsion 7 6 5 14 1.63288 -0.00003
72 Torsion 7 6 8 9 -0.32732 -0.00003
73 Torsion 7 6 8 11 177.03520 0.00005
74 Torsion 8 6 5 14 -179.61559 -0.00001
75 Torsion 8 6 7 15 179.62455 -0.00005
76 Torsion 8 9 10 16 -168.02947 -0.00023
77 Torsion 8 9 10 17 72.75695 -0.00022
78 Torsion 8 9 10 18 -49.95904 -0.00022
79 Torsion 9 8 11 19 -1.57218 0.00007
80 Torsion 10 9 8 11 152.38797 0.00074
81 Torsion 11 3 2 12 0.52998 -0.00002
82 Torsion 11 3 4 13 179.55293 0.00001
83 Torsion 13 4 5 14 0.55539 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 3.9D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29828E-07
Largest S eigenvalue : 8.45452E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.30D-07 1.60D-06 3.57D-06 6.04D-06 8.45D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2483.7
Time prior to 1st pass: 2483.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4914061896 -1.12D+03 3.98D-05 4.49D-05 2488.6
d= 0,ls=0.0,diis 2 -535.4914141360 -7.95D-06 2.57D-06 3.32D-07 2493.6
d= 0,ls=0.0,diis 3 -535.4914142138 -7.78D-08 6.92D-07 6.49D-08 2498.6
Total DFT energy = -535.491414213812
One electron energy = -1881.124317939076
Coulomb energy = 836.475975212908
Exchange-Corr. energy = -72.238214191894
Nuclear repulsion energy = 581.395142704251
Numeric. integr. density = 79.999990938539
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019336D+01
MO Center= -2.9D-01, 1.3D+00, 7.3D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.442863 3 C s 60 0.354652 3 C s
88 -0.348868 4 C s 89 -0.279429 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097689D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467183 7 O s 184 0.320068 7 O s
238 0.182098 9 O s 176 -0.158542 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070935D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469894 9 O s 242 0.325555 9 O s
180 -0.200460 7 O s 184 -0.162963 7 O s
213 0.158600 8 C s 234 -0.158677 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046808D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483209 1 O s 10 0.315294 1 O s
35 0.215144 2 C s 2 -0.164862 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780905D-01
MO Center= 8.5D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221774 3 C s 296 0.216766 11 C s
93 0.209656 4 C s 122 0.198430 5 C s
151 0.173797 6 C s 209 0.172632 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804310D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.259676 8 C s 93 0.236773 4 C s
122 0.203686 5 C s 267 0.192311 10 C s
296 -0.178551 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784132D-01
MO Center= 3.9D-02, 5.2D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.271137 3 C s 151 -0.250037 6 C s
122 -0.209356 5 C s 296 0.174899 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111303D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332748 10 C s 93 -0.170128 4 C s
151 0.156684 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672424D-01
MO Center= 7.0D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218254 11 C s 35 0.201454 2 C s
151 0.174386 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445896D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229579 4 C s 35 -0.188973 2 C s
122 -0.188134 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805154D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223990 2 C s 209 0.171844 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745979D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194440 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343047D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121578 9 O py 38 0.120337 2 C pz
321 0.111023 12 H s 96 -0.109507 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.087959D-01
MO Center= -1.4D-02, -5.1D-01, 6.8D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163276 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911651D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192205 3 C s 130 -0.154659 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815345D-01
MO Center= 3.5D-01, -2.1D+00, -9.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181240 9 O px 268 0.180201 10 C px
243 0.156694 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594864D-01
MO Center= -3.6D-02, 6.8D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139255 6 C s 299 0.138045 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501879D-01
MO Center= -1.2D-01, 4.0D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127525 7 O py 8 0.119495 1 O py
298 0.119545 11 C py 10 0.115806 1 O s
391 -0.115317 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449831D-01
MO Center= 4.7D-02, -7.3D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.139995 10 C py 268 0.127698 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342418D-01
MO Center= 4.8D-01, -3.6D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192891 7 O px 185 0.168636 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216459D-01
MO Center= -8.1D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191281 1 O py 72 -0.179029 3 C s
182 -0.164096 7 O py
Vector 32 Occ=2.000000D+00 E=-4.065954D-01
MO Center= -7.1D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219230 1 O px 36 0.188502 2 C px
11 0.182075 1 O px
Vector 33 Occ=2.000000D+00 E=-3.958249D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194278 7 O py 186 0.160027 7 O py
96 -0.150975 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857620D-01
MO Center= 7.7D-03, 2.2D-01, 9.8D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183255 4 C py 66 -0.154144 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703170D-01
MO Center= 1.4D-01, -6.9D-01, -3.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146205 7 O px 185 0.135849 7 O px
239 -0.131834 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437521D-01
MO Center= 1.2D-01, -6.1D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188058 9 O pz 245 0.174402 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.264113D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252919 9 O px 243 0.239060 9 O px
235 0.174198 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661469D-01
MO Center= 7.4D-02, 4.7D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188942 5 C px 297 -0.178742 11 C px
127 0.167387 5 C px 301 -0.156363 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620130D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325285 1 O pz 13 0.302993 1 O pz
5 0.225228 1 O pz 43 0.205030 2 C s
7 -0.179669 1 O px 11 -0.167489 1 O px
322 -0.164612 12 H s
Vector 40 Occ=2.000000D+00 E=-2.359476D-01
MO Center= 2.5D-01, -2.9D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207404 9 O px 243 0.203650 9 O px
210 -0.162176 8 C px 214 -0.157566 8 C px
Vector 41 Occ=0.000000D+00 E=-6.741290D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274284 2 C px 156 0.208348 6 C px
11 -0.201614 1 O px 36 0.202374 2 C px
102 -0.188515 4 C px 7 -0.186211 1 O px
73 0.184107 3 C px 42 0.167028 2 C pz
152 0.156442 6 C px 158 0.153758 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.009135D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.531146 8 C py 305 -0.476854 11 C px
275 0.468759 10 C s 131 -0.432464 5 C px
220 0.429819 8 C pz 218 0.340799 8 C px
102 0.338154 4 C px 307 -0.316171 11 C pz
133 -0.297125 5 C pz 127 -0.280508 5 C px
Vector 43 Occ=0.000000D+00 E=-2.473188D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.717570 14 H s 275 -1.555939 10 C s
43 -1.091668 2 C s 353 1.088842 15 H s
133 1.072505 5 C pz 75 0.907281 3 C pz
131 -0.777576 5 C px 219 -0.697747 8 C py
383 0.575613 18 H s 132 -0.569028 5 C py
Vector 44 Occ=0.000000D+00 E=-3.145372D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.220219 10 C s 43 1.842788 2 C s
393 -1.613135 19 H s 383 -1.488037 18 H s
363 -1.387056 16 H s 130 -1.377588 5 C s
343 1.127364 14 H s 75 -1.074122 3 C pz
306 -1.052857 11 C py 307 1.046992 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.501165D-03
MO Center= -3.4D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.508036 3 C s 343 -2.392800 14 H s
43 2.347773 2 C s 133 -2.059097 5 C pz
393 -1.998265 19 H s 323 -1.956512 12 H s
75 -1.690878 3 C pz 130 -1.413956 5 C s
306 -1.380074 11 C py 131 1.352788 5 C px
Vector 46 Occ=0.000000D+00 E= 1.492157D-02
MO Center= -5.2D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.257228 5 C s 275 2.230645 10 C s
333 -2.210210 13 H s 393 2.089235 19 H s
43 -1.895523 2 C s 343 -1.673525 14 H s
72 -1.631207 3 C s 306 1.562998 11 C py
103 1.475582 4 C py 383 -1.242870 18 H s
Vector 47 Occ=0.000000D+00 E= 2.314427D-02
MO Center= -1.4D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.474949 3 C s 130 -2.383591 5 C s
383 -2.383653 18 H s 363 2.166462 16 H s
275 -1.720284 10 C s 373 1.546139 17 H s
219 -1.215085 8 C py 75 -1.141080 3 C pz
102 0.945502 4 C px 104 -0.887070 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.731262D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.549541 3 C s 130 -5.328792 5 C s
323 2.868179 12 H s 104 -2.465226 4 C pz
43 -2.440291 2 C s 101 -2.190016 4 C s
162 1.833491 6 C pz 393 -1.786036 19 H s
74 1.420632 3 C py 102 1.390975 4 C px
Vector 49 Occ=0.000000D+00 E= 2.920410D-02
MO Center= 1.6D-01, -9.1D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.063569 5 C s 43 2.979565 2 C s
363 2.975178 16 H s 333 -2.712490 13 H s
103 2.691695 4 C py 275 2.624054 10 C s
159 -2.321839 6 C s 277 1.926802 10 C py
393 1.837405 19 H s 373 -1.794961 17 H s
Vector 50 Occ=0.000000D+00 E= 3.752269D-02
MO Center= -5.1D-02, -6.6D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.186635 2 C s 159 -2.380003 6 C s
383 2.357935 18 H s 75 -2.031838 3 C pz
373 -2.001408 17 H s 333 -1.750930 13 H s
72 -1.509986 3 C s 101 1.462955 4 C s
132 -1.246201 5 C py 103 1.226988 4 C py
Vector 51 Occ=0.000000D+00 E= 4.839593D-02
MO Center= -8.7D-02, -2.1D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.120988 3 C s 343 -3.611187 14 H s
393 -3.435782 19 H s 130 -3.260088 5 C s
363 3.191492 16 H s 373 -2.762341 17 H s
333 2.736700 13 H s 133 -2.448033 5 C pz
307 2.100634 11 C pz 103 -2.037365 4 C py
Vector 52 Occ=0.000000D+00 E= 5.667370D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.087381 14 H s 333 -4.236028 13 H s
132 -3.716215 5 C py 219 -3.016339 8 C py
101 2.736573 4 C s 103 2.723087 4 C py
393 -2.724508 19 H s 323 2.662160 12 H s
74 -2.215799 3 C py 353 -2.169420 15 H s
Vector 53 Occ=0.000000D+00 E= 6.013653D-02
MO Center= -9.6D-03, 3.6D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.886350 3 C s 130 -4.574198 5 C s
343 3.185670 14 H s 393 -2.977692 19 H s
104 -2.386130 4 C pz 333 -2.394465 13 H s
323 2.233888 12 H s 73 2.172358 3 C px
103 2.013727 4 C py 373 2.021629 17 H s
Vector 54 Occ=0.000000D+00 E= 6.678350D-02
MO Center= 5.3D-01, -7.1D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.311856 3 C s 43 -8.124359 2 C s
130 -6.191101 5 C s 101 -5.796136 4 C s
159 5.729421 6 C s 74 3.611891 3 C py
161 2.408221 6 C py 275 2.223948 10 C s
73 -1.963045 3 C px 46 1.840636 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.120693D-02
MO Center= -8.2D-01, 5.2D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.584697 3 C s 130 -8.480982 5 C s
101 -3.522119 4 C s 43 -3.234158 2 C s
104 -2.852079 4 C pz 75 -2.751412 3 C pz
159 2.407393 6 C s 307 2.366088 11 C pz
393 -2.324055 19 H s 102 2.230262 4 C px
Vector 56 Occ=0.000000D+00 E= 8.434032D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.100691 2 C s 75 -10.950985 3 C pz
159 -9.460301 6 C s 133 -8.516375 5 C pz
73 6.938797 3 C px 101 6.131805 4 C s
343 -5.641402 14 H s 131 5.517206 5 C px
130 -4.971264 5 C s 161 -4.398498 6 C py
Vector 57 Occ=0.000000D+00 E= 8.662740D-02
MO Center= -6.3D-02, 9.9D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.931174 2 C s 159 -8.974825 6 C s
101 6.523569 4 C s 75 -5.605679 3 C pz
72 -4.734038 3 C s 74 -3.983120 3 C py
333 -3.934516 13 H s 132 -3.894020 5 C py
133 -3.511261 5 C pz 103 3.021999 4 C py
Vector 58 Occ=0.000000D+00 E= 9.584648D-02
MO Center= -2.7D-01, -8.8D-01, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.864679 2 C s 219 6.644231 8 C py
306 -4.311886 11 C py 275 3.992043 10 C s
75 -3.752931 3 C pz 373 3.558323 17 H s
133 -3.455215 5 C pz 383 -3.227973 18 H s
393 -3.234019 19 H s 130 -2.965244 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010557D-01
MO Center= 3.7D-01, -4.0D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.519033 2 C s 219 5.165769 8 C py
159 -3.293227 6 C s 306 -3.013499 11 C py
275 2.976971 10 C s 131 2.872638 5 C px
160 -2.820484 6 C px 343 -2.804243 14 H s
133 -2.487292 5 C pz 75 -2.254280 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055187D-01
MO Center= -1.3D-01, -6.3D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.179718 2 C s 75 -9.563092 3 C pz
159 -9.206334 6 C s 133 -7.474969 5 C pz
275 -7.511602 10 C s 393 -6.529931 19 H s
130 -6.275004 5 C s 73 5.773759 3 C px
162 5.190768 6 C pz 101 5.105550 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122889D-01
MO Center= 5.9D-01, 1.1D+00, -7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.950374 2 C s 72 -13.639532 3 C s
159 -12.547579 6 C s 132 -6.237687 5 C py
343 5.804280 14 H s 101 5.471974 4 C s
46 -4.665305 2 C pz 75 -4.562268 3 C pz
74 -4.292341 3 C py 161 -4.032706 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142543D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.852454 3 C s 275 8.858993 10 C s
307 6.261938 11 C pz 393 -6.221410 19 H s
130 -5.381494 5 C s 306 -4.795062 11 C py
305 -4.398047 11 C px 323 -3.781027 12 H s
75 -3.384059 3 C pz 74 3.003762 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188400D-01
MO Center= 4.0D-01, 5.9D-01, -8.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.206509 3 C s 130 -10.392316 5 C s
159 7.553734 6 C s 275 6.781242 10 C s
43 -6.343405 2 C s 101 -5.813760 4 C s
74 5.604147 3 C py 104 -3.873919 4 C pz
103 3.517403 4 C py 343 -3.360893 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260572D-01
MO Center= 1.3D-02, -1.7D+00, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.047439 3 C s 43 -14.580474 2 C s
130 -14.496495 5 C s 275 -12.313912 10 C s
159 12.040689 6 C s 219 -8.519149 8 C py
101 -7.295964 4 C s 162 5.817431 6 C pz
74 5.594060 3 C py 307 4.916013 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280433D-01
MO Center= -2.9D-01, -8.6D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.923068 2 C s 159 -9.534201 6 C s
72 -6.857770 3 C s 275 -5.364733 10 C s
101 5.213116 4 C s 75 -4.689937 3 C pz
219 4.412271 8 C py 73 4.191970 3 C px
306 -4.183063 11 C py 161 -3.821527 6 C py
Vector 66 Occ=0.000000D+00 E= 1.315096D-01
MO Center= -2.2D-01, 3.2D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.854315 3 C s 130 -6.535947 5 C s
43 4.654174 2 C s 323 -3.976920 12 H s
104 -3.819280 4 C pz 363 3.412172 16 H s
74 3.265300 3 C py 219 3.260030 8 C py
277 2.814631 10 C py 131 2.705251 5 C px
Vector 67 Occ=0.000000D+00 E= 1.396029D-01
MO Center= -6.1D-02, -9.0D-01, 4.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.329435 16 H s 277 3.996371 10 C py
373 -3.452710 17 H s 275 2.883954 10 C s
305 -2.432247 11 C px 306 2.344198 11 C py
43 -2.230080 2 C s 162 2.152472 6 C pz
74 -2.109247 3 C py 383 -2.034540 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405658D-01
MO Center= -5.4D-01, -4.9D-01, 5.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.623198 3 C s 43 -13.123958 2 C s
159 11.687671 6 C s 101 -7.345665 4 C s
74 6.622490 3 C py 130 -6.351574 5 C s
75 5.532772 3 C pz 46 5.240828 2 C pz
161 4.278466 6 C py 220 4.278180 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.454880D-01
MO Center= -5.1D-01, 3.1D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.130731 2 C s 159 -10.498331 6 C s
132 -8.325866 5 C py 73 7.827670 3 C px
104 -7.611477 4 C pz 75 -7.327549 3 C pz
130 -7.253293 5 C s 46 -6.859729 2 C pz
323 6.151426 12 H s 393 -6.106030 19 H s
Vector 70 Occ=0.000000D+00 E= 1.492130D-01
MO Center= -3.0D-01, 2.4D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.796168 3 C s 130 -6.663757 5 C s
104 -5.510910 4 C pz 275 -4.972384 10 C s
323 4.950798 12 H s 103 -4.775562 4 C py
101 -4.644356 4 C s 159 4.524302 6 C s
102 4.170980 4 C px 393 -3.855987 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504817D-01
MO Center= 4.9D-01, 1.3D+00, -6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.332110 2 C s 159 -9.520730 6 C s
103 8.899999 4 C py 333 -8.650160 13 H s
132 -8.606502 5 C py 75 -7.892361 3 C pz
101 7.531341 4 C s 130 -6.694896 5 C s
102 5.907312 4 C px 343 5.710378 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601258D-01
MO Center= 3.4D-02, 5.2D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.353435 14 H s 132 -7.218745 5 C py
72 -5.938671 3 C s 162 -5.740442 6 C pz
133 5.607053 5 C pz 220 4.504066 8 C pz
103 4.416529 4 C py 333 -3.761637 13 H s
43 3.502420 2 C s 393 -3.058313 19 H s
Vector 73 Occ=0.000000D+00 E= 1.638861D-01
MO Center= 4.8D-01, -1.9D-01, 2.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.239975 2 C s 72 -14.807208 3 C s
159 -13.525109 6 C s 75 -10.699074 3 C pz
101 9.792130 4 C s 130 6.179200 5 C s
133 -5.114227 5 C pz 74 -4.699820 3 C py
307 4.281634 11 C pz 219 -4.184624 8 C py
Vector 74 Occ=0.000000D+00 E= 1.642482D-01
MO Center= -4.4D-01, -1.1D+00, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.016246 3 C s 130 -24.574217 5 C s
104 -11.170444 4 C pz 101 -10.713700 4 C s
74 9.578091 3 C py 43 -9.167329 2 C s
393 -9.106306 19 H s 159 8.696357 6 C s
102 7.035092 4 C px 323 5.646632 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708290D-01
MO Center= 3.6D-01, -5.7D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.807928 3 C s 103 5.198749 4 C py
130 -4.869766 5 C s 43 -4.519194 2 C s
333 -4.371584 13 H s 306 3.886956 11 C py
343 3.506089 14 H s 307 3.342016 11 C pz
132 -3.136714 5 C py 45 2.932873 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809484D-01
MO Center= -4.2D-01, 5.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.760284 2 C s 130 -9.354908 5 C s
72 6.834173 3 C s 75 -6.517488 3 C pz
133 -6.116720 5 C pz 102 5.916356 4 C px
333 5.779654 13 H s 159 -4.928957 6 C s
103 -4.899255 4 C py 104 -4.860993 4 C pz
Vector 77 Occ=0.000000D+00 E= 1.823355D-01
MO Center= 5.0D-01, -1.1D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.586587 5 C s 43 -18.539832 2 C s
104 14.870603 4 C pz 72 -13.826819 3 C s
75 12.183443 3 C pz 159 9.957912 6 C s
132 8.412628 5 C py 73 -7.749539 3 C px
102 -7.641611 4 C px 131 -6.435156 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928477D-01
MO Center= 1.7D-01, 1.8D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.900591 2 C s 72 -17.224511 3 C s
159 -15.196908 6 C s 101 9.084065 4 C s
46 -6.067017 2 C pz 73 5.403398 3 C px
131 5.033864 5 C px 74 -4.624623 3 C py
104 -4.597160 4 C pz 130 4.336920 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977659D-01
MO Center= -8.3D-02, -3.1D-02, 9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.587871 2 C s 75 -10.640352 3 C pz
159 -10.563345 6 C s 130 -10.420677 5 C s
73 10.187188 3 C px 161 -7.908945 6 C py
131 7.492662 5 C px 306 -6.568302 11 C py
133 -6.471824 5 C pz 104 -5.812607 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023917D-01
MO Center= 2.5D-01, 1.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.366001 3 C s 130 -37.377962 5 C s
104 -16.929412 4 C pz 101 -13.907641 4 C s
74 10.967778 3 C py 102 9.879566 4 C px
159 9.860069 6 C s 43 -8.021375 2 C s
161 6.777482 6 C py 132 -5.694053 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072612D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.708340 3 C s 130 -31.695211 5 C s
133 -14.405534 5 C pz 219 13.569581 8 C py
75 -12.734509 3 C pz 74 12.657287 3 C py
162 10.514497 6 C pz 104 -10.416589 4 C pz
101 -9.977973 4 C s 275 9.341431 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242228D-01
MO Center= -2.8D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.061475 2 C s 159 -16.268571 6 C s
72 -11.849396 3 C s 132 -9.948115 5 C py
219 -8.547232 8 C py 104 -8.320646 4 C pz
46 -7.546817 2 C pz 162 6.186219 6 C pz
101 5.969077 4 C s 102 5.693893 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350123D-01
MO Center= 4.3D-01, -4.3D-01, 3.9D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.142576 3 C s 219 -12.674041 8 C py
275 -11.614261 10 C s 130 -8.942482 5 C s
73 7.015089 3 C px 220 -5.816739 8 C pz
104 -4.998755 4 C pz 75 -4.860297 3 C pz
213 4.404012 8 C s 217 4.307538 8 C s
Vector 84 Occ=0.000000D+00 E= 2.410993D-01
MO Center= 3.8D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.983586 5 C s 72 47.518903 3 C s
104 -26.206562 4 C pz 75 -24.024072 3 C pz
43 18.821127 2 C s 102 18.367950 4 C px
133 -15.663488 5 C pz 132 -14.030005 5 C py
73 12.679914 3 C px 103 11.446483 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461000D-01
MO Center= 5.6D-02, -8.1D-02, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.257581 3 C s 101 -14.413213 4 C s
130 -14.325807 5 C s 159 13.380118 6 C s
43 -12.421926 2 C s 275 11.070396 10 C s
74 9.848508 3 C py 219 8.498748 8 C py
75 7.578565 3 C pz 104 -7.212565 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519202D-01
MO Center= 4.7D-01, -7.5D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.620468 5 C s 72 22.432048 3 C s
104 -12.455213 4 C pz 75 -11.747742 3 C pz
132 -10.977199 5 C py 73 10.739263 3 C px
219 -10.034323 8 C py 43 9.834080 2 C s
133 -6.826876 5 C pz 306 6.807972 11 C py
Vector 87 Occ=0.000000D+00 E= 2.577483D-01
MO Center= 2.3D-01, 2.6D-01, 7.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.277376 3 C s 130 -19.108978 5 C s
104 -11.985161 4 C pz 219 10.648124 8 C py
306 -8.513947 11 C py 101 -7.700017 4 C s
74 7.532792 3 C py 393 -5.894677 19 H s
102 4.945272 4 C px 73 4.765325 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617135D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.317709 2 C s 72 -44.219761 3 C s
159 -41.107479 6 C s 101 25.804687 4 C s
75 -20.703719 3 C pz 74 -16.212894 3 C py
161 -14.993205 6 C py 73 12.713542 3 C px
162 -10.693928 6 C pz 130 10.462021 5 C s
Vector 89 Occ=0.000000D+00 E= 2.671004D-01
MO Center= -3.4D-01, 1.0D-01, 5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.106193 2 C s 159 -38.287241 6 C s
72 -24.921209 3 C s 75 -24.944400 3 C pz
101 21.871222 4 C s 132 -18.166497 5 C py
73 14.629180 3 C px 275 10.848517 10 C s
104 -9.752559 4 C pz 74 -9.081563 3 C py
Vector 90 Occ=0.000000D+00 E= 2.722715D-01
MO Center= -2.9D-01, 5.7D-01, 7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.616706 3 C s 130 -15.267454 5 C s
43 -11.002681 2 C s 101 -7.878698 4 C s
159 7.830335 6 C s 275 7.504727 10 C s
133 -7.192364 5 C pz 162 7.064938 6 C pz
307 7.058171 11 C pz 74 5.743873 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771177D-01
MO Center= 7.5D-01, 7.2D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.658558 2 C s 159 -29.682753 6 C s
75 -22.973654 3 C pz 133 -16.282889 5 C pz
73 14.043966 3 C px 101 13.579156 4 C s
130 -13.314408 5 C s 104 -11.613061 4 C pz
131 10.162314 5 C px 161 -8.798654 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872518D-01
MO Center= -1.6D-02, -2.8D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.837691 3 C s 130 -24.974673 5 C s
275 -17.654926 10 C s 104 -13.983621 4 C pz
219 -10.130186 8 C py 102 8.826577 4 C px
132 -8.032562 5 C py 75 -7.210348 3 C pz
133 -6.487419 5 C pz 307 6.227874 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901746D-01
MO Center= -1.8D-01, 3.6D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.064714 2 C s 130 -19.310264 5 C s
75 -15.004044 3 C pz 72 13.493539 3 C s
275 -13.321289 10 C s 132 -12.288939 5 C py
104 -11.830795 4 C pz 159 -10.517264 6 C s
73 9.223389 3 C px 102 7.470871 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935564D-01
MO Center= 1.5D-02, 7.5D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.478298 3 C pz 307 10.315071 11 C pz
219 -10.245652 8 C py 220 -10.293992 8 C pz
72 10.110569 3 C s 130 -8.664331 5 C s
133 -7.584920 5 C pz 73 6.062394 3 C px
162 5.942748 6 C pz 104 -5.688651 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045623D-01
MO Center= -4.6D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.246533 5 C s 43 -28.401204 2 C s
72 -26.566471 3 C s 104 25.591358 4 C pz
75 22.730213 3 C pz 132 21.364575 5 C py
159 16.694171 6 C s 102 -16.303298 4 C px
73 -13.583751 3 C px 46 9.595078 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135723D-01
MO Center= -3.1D-01, -1.3D+00, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.188605 3 C s 130 -12.036791 5 C s
43 -11.847528 2 C s 159 9.979170 6 C s
101 -8.406163 4 C s 74 7.232383 3 C py
275 5.617215 10 C s 161 4.923991 6 C py
160 -3.752261 6 C px 213 -3.716577 8 C s
Vector 97 Occ=0.000000D+00 E= 3.230698D-01
MO Center= -4.8D-02, -4.5D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.946805 3 C s 130 -32.345415 5 C s
43 -21.742350 2 C s 159 20.179024 6 C s
101 -17.481858 4 C s 104 -14.646006 4 C pz
74 13.327113 3 C py 161 9.876060 6 C py
102 9.334029 4 C px 219 -6.572208 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291439D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.548246 3 C s 130 -32.151321 5 C s
43 17.660633 2 C s 104 -15.683792 4 C pz
75 -13.463536 3 C pz 133 -13.464179 5 C pz
74 12.535617 3 C py 102 9.870983 4 C px
73 8.268889 3 C px 131 8.001435 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388599D-01
MO Center= 4.1D-01, -7.9D-03, 9.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.169252 5 C s 72 -8.243048 3 C s
246 -6.014829 9 O s 132 5.825487 5 C py
161 -5.750314 6 C py 104 5.705952 4 C pz
343 -5.368425 14 H s 101 5.294376 4 C s
219 5.159858 8 C py 126 5.096580 5 C s
Vector 100 Occ=0.000000D+00 E= 3.486757D-01
MO Center= 4.3D-01, -3.7D-01, -7.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.273937 2 C s 159 -16.967996 6 C s
72 -16.699489 3 C s 74 -13.559988 3 C py
219 -11.655742 8 C py 101 10.517862 4 C s
132 -10.508760 5 C py 306 9.706278 11 C py
75 -6.246418 3 C pz 103 5.725365 4 C py
Vector 101 Occ=0.000000D+00 E= 3.574726D-01
MO Center= 6.1D-01, -2.5D-01, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.124352 2 C s 72 -20.530570 3 C s
159 -18.052447 6 C s 75 -11.616316 3 C pz
103 -11.487765 4 C py 101 10.769984 4 C s
161 -10.168824 6 C py 246 -8.316586 9 O s
130 7.749902 5 C s 73 7.451193 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596077D-01
MO Center= -4.3D-01, 8.1D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.858646 3 C s 130 -22.759960 5 C s
159 21.713929 6 C s 43 -19.082956 2 C s
74 18.206142 3 C py 101 -15.991027 4 C s
306 -10.336146 11 C py 104 -8.199319 4 C pz
275 7.787400 10 C s 393 -6.489138 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634243D-01
MO Center= 1.3D-01, -3.9D-03, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.040381 2 C s 130 -12.320011 5 C s
104 -9.554593 4 C pz 132 -8.008509 5 C py
159 -7.800787 6 C s 75 -7.493238 3 C pz
102 6.245801 4 C px 72 5.736267 3 C s
103 5.373643 4 C py 188 -4.774186 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662515D-01
MO Center= -4.5D-02, 1.6D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.632554 2 C s 159 -20.294701 6 C s
75 -12.364309 3 C pz 162 -9.830592 6 C pz
104 -9.426204 4 C pz 72 -9.081129 3 C s
101 8.138017 4 C s 130 -8.034934 5 C s
73 7.775667 3 C px 161 -7.809791 6 C py
Vector 105 Occ=0.000000D+00 E= 3.809481D-01
MO Center= 9.7D-02, 1.2D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.856628 5 C s 72 21.507393 3 C s
43 10.618544 2 C s 104 -8.921882 4 C pz
132 -8.231609 5 C py 74 7.796018 3 C py
75 -7.575173 3 C pz 188 7.169239 7 O s
14 -5.960358 1 O s 102 5.969166 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864199D-01
MO Center= -2.8D-01, 2.3D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.442437 3 C s 130 -10.821499 5 C s
104 -5.725903 4 C pz 68 4.896612 3 C s
103 4.179135 4 C py 75 -3.682661 3 C pz
102 3.602955 4 C px 300 -3.428628 11 C s
275 -2.984295 10 C s 97 2.945832 4 C s
Vector 107 Occ=0.000000D+00 E= 3.924849D-01
MO Center= 3.1D-01, -3.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.751060 3 C s 159 23.211046 6 C s
43 -22.873941 2 C s 101 -16.110056 4 C s
130 -14.477454 5 C s 74 13.535505 3 C py
219 9.339803 8 C py 275 9.384405 10 C s
75 8.441399 3 C pz 306 -6.965260 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291241D-01
MO Center= -2.3D-01, -5.3D-01, 5.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.913460 5 C s 72 -12.167480 3 C s
75 11.918444 3 C pz 43 -10.641141 2 C s
104 8.189263 4 C pz 159 8.113124 6 C s
73 -7.291516 3 C px 133 6.624913 5 C pz
300 6.312812 11 C s 102 -5.352409 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382935D-01
MO Center= -2.1D-02, -7.8D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.116711 2 C s 159 -8.089586 6 C s
72 -6.626739 3 C s 75 -4.936995 3 C pz
306 -4.682564 11 C py 39 -4.618828 2 C s
300 4.432070 11 C s 219 3.778465 8 C py
188 3.737233 7 O s 101 3.572664 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478903D-01
MO Center= 3.1D-01, -2.3D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.702598 2 C s 159 -27.928062 6 C s
75 -20.743117 3 C pz 101 15.030914 4 C s
72 -13.453810 3 C s 73 12.273311 3 C px
74 -10.221972 3 C py 188 8.742315 7 O s
132 -8.602615 5 C py 133 -8.239348 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606340D-01
MO Center= 4.2D-02, 1.2D+00, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.994974 5 C s 72 -11.912209 3 C s
75 7.512750 3 C pz 104 5.768601 4 C pz
132 4.659948 5 C py 213 4.585608 8 C s
73 -4.504784 3 C px 14 -4.436355 1 O s
43 -4.388582 2 C s 219 -4.291122 8 C py
Vector 112 Occ=0.000000D+00 E= 4.662493D-01
MO Center= 7.9D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.494312 2 C s 300 6.813265 11 C s
159 -6.122674 6 C s 188 5.463838 7 O s
155 -5.388004 6 C s 97 -4.569289 4 C s
162 4.574339 6 C pz 213 -4.109364 8 C s
130 -3.678890 5 C s 75 -3.357420 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803258D-01
MO Center= -5.1D-01, 9.8D-01, 7.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.866941 3 C s 43 -15.828399 2 C s
159 13.095089 6 C s 130 -10.525288 5 C s
39 -7.486844 2 C s 101 -7.164401 4 C s
14 5.441505 1 O s 126 5.312980 5 C s
74 4.999242 3 C py 188 -5.018647 7 O s
Vector 114 Occ=0.000000D+00 E= 4.841673D-01
MO Center= 1.3D-01, 6.1D-01, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.691766 2 C s 219 -4.266801 8 C py
300 4.221213 11 C s 126 4.045943 5 C s
75 -4.003977 3 C pz 97 -4.003708 4 C s
159 -3.734420 6 C s 271 -3.297052 10 C s
101 3.158401 4 C s 275 -3.120045 10 C s
Vector 115 Occ=0.000000D+00 E= 5.045005D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.618197 4 C s 75 12.459944 3 C pz
130 12.017224 5 C s 43 -9.798024 2 C s
126 -8.241499 5 C s 159 8.230748 6 C s
73 -7.888201 3 C px 132 7.313152 5 C py
300 6.988940 11 C s 72 -5.939450 3 C s
center of mass
--------------
x = 0.06335620 y = 0.06879190 z = 0.08856087
moments of inertia (a.u.)
------------------
2949.315948098223 383.961620355816 677.506018429984
383.961620355816 1630.466838102284 -892.323495398139
677.506018429984 -892.323495398139 2143.433550408874
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.627863 -2.711542 -2.711542 6.050946
1 0 1 0 -0.866534 -0.663039 -0.663039 0.459545
1 0 0 1 -1.522531 -1.922621 -1.922621 2.322710
2 2 0 0 -47.754907 -136.368945 -136.368945 224.982983
2 1 1 0 5.499345 98.845143 98.845143 -192.190941
2 1 0 1 -1.851481 181.354795 181.354795 -364.561072
2 0 2 0 -51.896536 -500.140936 -500.140936 948.385335
2 0 1 1 -6.289163 -239.150242 -239.150242 472.011321
2 0 0 2 -46.109499 -355.260945 -355.260945 664.412391
Line search:
step= 1.00 grad=-1.9D-06 hess= 2.4D-07 energy= -535.491414 mode=accept
new step= 1.00 predicted energy= -535.491414
--------
Step 49
--------
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 -1.33954154 2.73706509 2.50810899
2 C 6.0000 -1.22385612 1.55672352 2.26020438
3 C 6.0000 -0.52193136 1.00434214 1.08890080
4 C 6.0000 0.08505615 1.84132607 0.14871620
5 C 6.0000 0.74041469 1.28043534 -0.92831886
6 C 6.0000 0.81011262 -0.10599832 -1.09862032
7 O 8.0000 1.50698816 -0.65118313 -2.14155232
8 C 6.0000 0.17983843 -0.95772076 -0.17446922
9 O 8.0000 0.17740717 -2.32072502 -0.20223843
10 C 6.0000 0.25340499 -3.04127058 -1.43764407
11 C 6.0000 -0.46833079 -0.37630888 0.91116248
12 H 1.0000 -1.66213249 0.79637612 2.93679094
13 H 1.0000 0.03791521 2.91212426 0.28165758
14 H 1.0000 1.23002167 1.91437440 -1.65892566
15 H 1.0000 1.86941042 0.05575948 -2.68436707
16 H 1.0000 0.01076218 -4.06820752 -1.17875749
17 H 1.0000 1.24721830 -2.99332297 -1.87275071
18 H 1.0000 -0.47837517 -2.66500994 -2.15359534
19 H 1.0000 -0.93987902 -1.03933968 1.62493901
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3951427043
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0509461926 0.4595453584 2.3227103366
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29828E-07
Largest S eigenvalue : 8.45452E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.30D-07 1.60D-06 3.57D-06 6.04D-06 8.45D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2498.9
Time prior to 1st pass: 2498.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4914142154 -1.12D+03 1.04D-06 5.72D-08 2503.9
d= 0,ls=0.0,diis 2 -535.4914141950 2.04D-08 7.14D-07 2.70D-07 2508.8
Total DFT energy = -535.491414195009
One electron energy = -1881.124403414477
Coulomb energy = 836.476116954958
Exchange-Corr. energy = -72.238270439740
Nuclear repulsion energy = 581.395142704251
Numeric. integr. density = 79.999990938137
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019336D+01
MO Center= -2.9D-01, 1.3D+00, 7.2D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.441354 3 C s 60 0.353444 3 C s
88 -0.350781 4 C s 89 -0.280961 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097678D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467126 7 O s 184 0.320023 7 O s
238 0.182231 9 O s 176 -0.158522 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070939D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469846 9 O s 242 0.325527 9 O s
180 -0.200589 7 O s 184 -0.163053 7 O s
213 0.158612 8 C s 234 -0.158661 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046823D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483218 1 O s 10 0.315298 1 O s
35 0.215137 2 C s 2 -0.164864 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780848D-01
MO Center= 8.5D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221782 3 C s 296 0.216775 11 C s
93 0.209653 4 C s 122 0.198417 5 C s
151 0.173785 6 C s 209 0.172640 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804300D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.259752 8 C s 93 0.236797 4 C s
122 0.203502 5 C s 267 0.192365 10 C s
296 -0.178389 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784068D-01
MO Center= 3.9D-02, 5.2D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.271074 3 C s 151 -0.249997 6 C s
122 -0.209538 5 C s 296 0.175045 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111318D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332750 10 C s 93 -0.170142 4 C s
151 0.156677 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672393D-01
MO Center= 7.0D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218248 11 C s 35 0.201480 2 C s
151 0.174408 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445842D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229576 4 C s 35 -0.188960 2 C s
122 -0.188152 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805162D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.223970 2 C s 209 0.171820 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745897D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194465 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343033D-01
MO Center= -9.2D-02, 8.6D-02, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121582 9 O py 38 0.120349 2 C pz
321 0.111034 12 H s 96 -0.109499 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.087976D-01
MO Center= -1.4D-02, -5.1D-01, 6.8D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163269 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911642D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192212 3 C s 130 -0.154667 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815376D-01
MO Center= 3.5D-01, -2.1D+00, -9.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181255 9 O px 268 0.180221 10 C px
243 0.156707 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594854D-01
MO Center= -3.6D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139252 6 C s 299 0.138003 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.501877D-01
MO Center= -1.2D-01, 3.9D-01, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127357 7 O py 8 0.119629 1 O py
298 0.119535 11 C py 10 0.115913 1 O s
391 -0.115363 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449857D-01
MO Center= 4.7D-02, -7.3D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.139946 10 C py 268 0.127614 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342378D-01
MO Center= 4.8D-01, -3.6D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192882 7 O px 185 0.168630 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216479D-01
MO Center= -8.1D-02, 1.3D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.191226 1 O py 72 -0.179002 3 C s
182 -0.164068 7 O py
Vector 32 Occ=2.000000D+00 E=-4.066000D-01
MO Center= -7.1D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219259 1 O px 36 0.188505 2 C px
11 0.182098 1 O px
Vector 33 Occ=2.000000D+00 E=-3.958204D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194304 7 O py 186 0.160051 7 O py
96 -0.150987 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857606D-01
MO Center= 7.9D-03, 2.2D-01, 9.5D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183241 4 C py 66 -0.154123 3 C py
Vector 35 Occ=2.000000D+00 E=-3.703178D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146219 7 O px 185 0.135862 7 O px
239 -0.131850 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437531D-01
MO Center= 1.2D-01, -6.1D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.188049 9 O pz 245 0.174395 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.264137D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252922 9 O px 243 0.239062 9 O px
235 0.174200 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661429D-01
MO Center= 7.4D-02, 4.7D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188942 5 C px 297 -0.178729 11 C px
127 0.167382 5 C px 301 -0.156354 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620258D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325283 1 O pz 13 0.302988 1 O pz
5 0.225227 1 O pz 43 0.205035 2 C s
7 -0.179599 1 O px 11 -0.167423 1 O px
322 -0.164592 12 H s
Vector 40 Occ=2.000000D+00 E=-2.359453D-01
MO Center= 2.5D-01, -2.9D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207390 9 O px 243 0.203637 9 O px
210 -0.162183 8 C px 214 -0.157570 8 C px
Vector 41 Occ=0.000000D+00 E=-6.741356D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274306 2 C px 156 0.208336 6 C px
11 -0.201617 1 O px 36 0.202390 2 C px
102 -0.188518 4 C px 7 -0.186214 1 O px
73 0.184089 3 C px 42 0.167041 2 C pz
152 0.156433 6 C px 158 0.153748 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.008748D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.531180 8 C py 305 -0.476884 11 C px
275 0.468835 10 C s 131 -0.432458 5 C px
220 0.429830 8 C pz 218 0.340815 8 C px
102 0.338152 4 C px 307 -0.316181 11 C pz
133 -0.297140 5 C pz 127 -0.280502 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472908D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.717637 14 H s 275 -1.556104 10 C s
43 -1.091806 2 C s 353 1.088849 15 H s
133 1.072572 5 C pz 75 0.907379 3 C pz
131 -0.777634 5 C px 219 -0.697793 8 C py
383 0.575666 18 H s 132 -0.569020 5 C py
Vector 44 Occ=0.000000D+00 E=-3.145167D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.220080 10 C s 43 1.842677 2 C s
393 -1.613204 19 H s 383 -1.487941 18 H s
363 -1.387111 16 H s 130 -1.377478 5 C s
343 1.127344 14 H s 75 -1.074031 3 C pz
306 -1.052895 11 C py 307 1.047015 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.501383D-03
MO Center= -3.4D-01, 5.6D-01, 7.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.508027 3 C s 343 -2.392605 14 H s
43 2.347917 2 C s 133 -2.059065 5 C pz
393 -1.998293 19 H s 323 -1.956645 12 H s
75 -1.690893 3 C pz 130 -1.414021 5 C s
306 -1.380107 11 C py 131 1.352745 5 C px
Vector 46 Occ=0.000000D+00 E= 1.492223D-02
MO Center= -5.1D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.257010 5 C s 275 2.230528 10 C s
333 -2.210467 13 H s 393 2.089111 19 H s
43 -1.895434 2 C s 343 -1.673575 14 H s
72 -1.630901 3 C s 306 1.562925 11 C py
103 1.475774 4 C py 383 -1.242802 18 H s
Vector 47 Occ=0.000000D+00 E= 2.314472D-02
MO Center= -1.4D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.474613 3 C s 130 -2.383317 5 C s
383 -2.383667 18 H s 363 2.166507 16 H s
275 -1.720036 10 C s 373 1.545979 17 H s
219 -1.215000 8 C py 75 -1.141031 3 C pz
102 0.945468 4 C px 104 -0.886916 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.731226D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.549372 3 C s 130 -5.327818 5 C s
323 2.868532 12 H s 104 -2.464946 4 C pz
43 -2.441253 2 C s 101 -2.190186 4 C s
162 1.833196 6 C pz 393 -1.786726 19 H s
74 1.420512 3 C py 159 1.398319 6 C s
Vector 49 Occ=0.000000D+00 E= 2.920438D-02
MO Center= 1.6D-01, -9.1D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.065336 5 C s 43 2.978518 2 C s
363 2.975101 16 H s 333 -2.712633 13 H s
103 2.691912 4 C py 275 2.623725 10 C s
159 -2.321210 6 C s 277 1.926640 10 C py
393 1.836768 19 H s 373 -1.794677 17 H s
Vector 50 Occ=0.000000D+00 E= 3.752316D-02
MO Center= -5.1D-02, -6.6D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.186538 2 C s 159 -2.379955 6 C s
383 2.357928 18 H s 75 -2.031786 3 C pz
373 -2.001384 17 H s 333 -1.750986 13 H s
72 -1.510102 3 C s 101 1.462954 4 C s
132 -1.246243 5 C py 103 1.227016 4 C py
Vector 51 Occ=0.000000D+00 E= 4.839541D-02
MO Center= -8.7D-02, -2.1D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.120860 3 C s 343 -3.610939 14 H s
393 -3.435835 19 H s 130 -3.260048 5 C s
363 3.191485 16 H s 373 -2.762402 17 H s
333 2.736242 13 H s 133 -2.447964 5 C pz
307 2.100730 11 C pz 103 -2.037064 4 C py
Vector 52 Occ=0.000000D+00 E= 5.667430D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.087994 14 H s 333 -4.236383 13 H s
132 -3.716403 5 C py 219 -3.016221 8 C py
101 2.736192 4 C s 103 2.723409 4 C py
393 -2.724817 19 H s 323 2.662384 12 H s
74 -2.215587 3 C py 353 -2.169627 15 H s
Vector 53 Occ=0.000000D+00 E= 6.013690D-02
MO Center= -9.6D-03, 3.6D-01, 9.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.887211 3 C s 130 -4.574730 5 C s
343 3.185053 14 H s 393 -2.977388 19 H s
104 -2.386270 4 C pz 333 -2.393882 13 H s
323 2.233531 12 H s 73 2.172382 3 C px
103 2.013404 4 C py 373 2.021822 17 H s
Vector 54 Occ=0.000000D+00 E= 6.678480D-02
MO Center= 5.3D-01, -7.1D-02, -4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.314024 3 C s 43 -8.125217 2 C s
130 -6.192697 5 C s 101 -5.796963 4 C s
159 5.730037 6 C s 74 3.612460 3 C py
161 2.408375 6 C py 275 2.224162 10 C s
73 -1.962815 3 C px 46 1.840875 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.120745D-02
MO Center= -8.2D-01, 5.2D-02, -4.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.583221 3 C s 130 -8.480016 5 C s
101 -3.521275 4 C s 43 -3.232981 2 C s
104 -2.851842 4 C pz 75 -2.751585 3 C pz
159 2.406595 6 C s 307 2.365923 11 C pz
393 -2.323858 19 H s 102 2.230013 4 C px
Vector 56 Occ=0.000000D+00 E= 8.434231D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.097801 2 C s 75 -10.949761 3 C pz
159 -9.458356 6 C s 133 -8.515557 5 C pz
73 6.938179 3 C px 101 6.130398 4 C s
343 -5.641612 14 H s 131 5.516832 5 C px
130 -4.970843 5 C s 161 -4.398380 6 C py
Vector 57 Occ=0.000000D+00 E= 8.662778D-02
MO Center= -6.3D-02, 9.9D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.934864 2 C s 159 -8.976904 6 C s
101 6.524981 4 C s 75 -5.608289 3 C pz
72 -4.733790 3 C s 74 -3.983566 3 C py
333 -3.934359 13 H s 132 -3.894713 5 C py
133 -3.513148 5 C pz 73 3.007110 3 C px
Vector 58 Occ=0.000000D+00 E= 9.584629D-02
MO Center= -2.7D-01, -8.8D-01, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.865754 2 C s 219 6.644178 8 C py
306 -4.311944 11 C py 275 3.991921 10 C s
75 -3.753359 3 C pz 373 3.558340 17 H s
133 -3.455480 5 C pz 383 -3.227861 18 H s
393 -3.234089 19 H s 130 -2.965368 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010563D-01
MO Center= 3.7D-01, -4.0D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.521486 2 C s 219 5.165673 8 C py
159 -3.294925 6 C s 306 -3.013789 11 C py
275 2.976570 10 C s 131 2.872892 5 C px
160 -2.820456 6 C px 343 -2.804255 14 H s
133 -2.487970 5 C pz 75 -2.255383 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.055193D-01
MO Center= -1.3D-01, -6.3D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.181829 2 C s 75 -9.563760 3 C pz
159 -9.208031 6 C s 133 -7.474940 5 C pz
275 -7.512154 10 C s 393 -6.529888 19 H s
130 -6.274887 5 C s 73 5.774199 3 C px
162 5.190657 6 C pz 101 5.106545 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122902D-01
MO Center= 5.9D-01, 1.1D+00, -7.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.949424 2 C s 72 -13.640631 3 C s
159 -12.546990 6 C s 132 -6.237325 5 C py
343 5.804706 14 H s 101 5.471790 4 C s
46 -4.665068 2 C pz 75 -4.561418 3 C pz
74 -4.292553 3 C py 161 -4.032784 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142541D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.854694 3 C s 275 8.859160 10 C s
307 6.261766 11 C pz 393 -6.221163 19 H s
130 -5.381623 5 C s 306 -4.794893 11 C py
305 -4.397959 11 C px 323 -3.781331 12 H s
75 -3.382998 3 C pz 74 3.004632 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188406D-01
MO Center= 4.0D-01, 5.9D-01, -7.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.206974 3 C s 130 -10.392580 5 C s
159 7.553975 6 C s 275 6.780830 10 C s
43 -6.343766 2 C s 101 -5.813979 4 C s
74 5.604312 3 C py 104 -3.873975 4 C pz
103 3.517582 4 C py 343 -3.360890 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260571D-01
MO Center= 1.3D-02, -1.7D+00, -5.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.045381 3 C s 43 -14.577009 2 C s
130 -14.496365 5 C s 275 -12.314468 10 C s
159 12.038489 6 C s 219 -8.518422 8 C py
101 -7.294731 4 C s 162 5.816816 6 C pz
74 5.593720 3 C py 307 4.916190 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280435D-01
MO Center= -2.9D-01, -8.6D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.926633 2 C s 159 -9.536800 6 C s
72 -6.862552 3 C s 275 -5.362883 10 C s
101 5.214667 4 C s 75 -4.690254 3 C pz
219 4.413662 8 C py 73 4.192087 3 C px
306 -4.183244 11 C py 161 -3.822547 6 C py
Vector 66 Occ=0.000000D+00 E= 1.315099D-01
MO Center= -2.2D-01, 3.2D-01, 3.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.852763 3 C s 130 -6.535067 5 C s
43 4.654441 2 C s 323 -3.976655 12 H s
104 -3.819042 4 C pz 363 3.411990 16 H s
74 3.264915 3 C py 219 3.260117 8 C py
277 2.814652 10 C py 131 2.705189 5 C px
Vector 67 Occ=0.000000D+00 E= 1.396032D-01
MO Center= -6.1D-02, -9.0D-01, 4.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.329890 16 H s 277 3.996819 10 C py
373 -3.452697 17 H s 275 2.884205 10 C s
305 -2.431699 11 C px 306 2.344655 11 C py
43 -2.230361 2 C s 162 2.152545 6 C pz
74 -2.109396 3 C py 383 -2.034728 18 H s
Vector 68 Occ=0.000000D+00 E= 1.405662D-01
MO Center= -5.4D-01, -4.9D-01, 5.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.623495 3 C s 43 -13.126128 2 C s
159 11.689088 6 C s 101 -7.346696 4 C s
74 6.622697 3 C py 130 -6.350566 5 C s
75 5.533911 3 C pz 46 5.241972 2 C pz
161 4.278393 6 C py 220 4.278476 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.454881D-01
MO Center= -5.1D-01, 3.1D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.127854 2 C s 159 -10.495751 6 C s
132 -8.325528 5 C py 73 7.827209 3 C px
104 -7.611938 4 C pz 75 -7.326225 3 C pz
130 -7.254898 5 C s 46 -6.858772 2 C pz
323 6.150981 12 H s 393 -6.105661 19 H s
Vector 70 Occ=0.000000D+00 E= 1.492129D-01
MO Center= -3.0D-01, 2.4D-01, 1.4D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.797193 3 C s 130 -6.660782 5 C s
104 -5.508858 4 C pz 275 -4.969750 10 C s
323 4.951335 12 H s 103 -4.779807 4 C py
101 -4.648223 4 C s 159 4.528966 6 C s
102 4.168304 4 C px 393 -3.856841 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504829D-01
MO Center= 4.9D-01, 1.3D+00, -6.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.329238 2 C s 159 -9.517870 6 C s
103 8.897463 4 C py 132 -8.605151 5 C py
333 -8.648129 13 H s 75 -7.891552 3 C pz
101 7.528870 4 C s 130 -6.696994 5 C s
102 5.908891 4 C px 343 5.710362 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601263D-01
MO Center= 3.4D-02, 5.2D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.352975 14 H s 132 -7.219060 5 C py
72 -5.939492 3 C s 162 -5.739827 6 C pz
133 5.606157 5 C pz 220 4.503590 8 C pz
103 4.416268 4 C py 333 -3.761516 13 H s
43 3.504178 2 C s 393 -3.059358 19 H s
Vector 73 Occ=0.000000D+00 E= 1.638863D-01
MO Center= 4.8D-01, -1.9D-01, 2.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.234591 2 C s 72 -14.791510 3 C s
159 -13.520155 6 C s 75 -10.700018 3 C pz
101 9.786658 4 C s 130 6.167891 5 C s
133 -5.115520 5 C pz 74 -4.695179 3 C py
307 4.284140 11 C pz 219 -4.183975 8 C py
Vector 74 Occ=0.000000D+00 E= 1.642481D-01
MO Center= -4.4D-01, -1.1D+00, 5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.023911 3 C s 130 -24.578634 5 C s
104 -11.172204 4 C pz 101 -10.717550 4 C s
74 9.580315 3 C py 43 -9.172338 2 C s
393 -9.104739 19 H s 159 8.701279 6 C s
102 7.034982 4 C px 323 5.645422 12 H s
Vector 75 Occ=0.000000D+00 E= 1.708294D-01
MO Center= 3.6D-01, -5.7D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.807011 3 C s 103 5.198881 4 C py
130 -4.868670 5 C s 43 -4.519625 2 C s
333 -4.371781 13 H s 306 3.887098 11 C py
343 3.506019 14 H s 307 3.341558 11 C pz
132 -3.136331 5 C py 45 2.932888 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809489D-01
MO Center= -4.2D-01, 5.6D-01, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.768293 2 C s 130 -9.360094 5 C s
72 6.835802 3 C s 75 -6.521761 3 C pz
133 -6.118453 5 C pz 102 5.918336 4 C px
333 5.779040 13 H s 159 -4.933803 6 C s
103 -4.898157 4 C py 104 -4.865547 4 C pz
Vector 77 Occ=0.000000D+00 E= 1.823356D-01
MO Center= 5.0D-01, -1.1D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.583055 5 C s 43 -18.535554 2 C s
104 14.868708 4 C pz 72 -13.824259 3 C s
75 12.181239 3 C pz 159 9.956142 6 C s
132 8.412201 5 C py 73 -7.748807 3 C px
102 -7.639668 4 C px 131 -6.434637 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928486D-01
MO Center= 1.7D-01, 1.8D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.903175 2 C s 72 -17.226834 3 C s
159 -15.198678 6 C s 101 9.085301 4 C s
46 -6.067635 2 C pz 73 5.404184 3 C px
131 5.034271 5 C px 74 -4.625285 3 C py
104 -4.597568 4 C pz 130 4.337683 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977664D-01
MO Center= -8.2D-02, -3.1D-02, 9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.585857 2 C s 75 -10.640410 3 C pz
159 -10.561951 6 C s 130 -10.422526 5 C s
73 10.187034 3 C px 161 -7.908479 6 C py
131 7.492719 5 C px 306 -6.567965 11 C py
133 -6.471943 5 C pz 104 -5.813082 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.023917D-01
MO Center= 2.5D-01, 1.0D-01, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.364678 3 C s 130 -37.376274 5 C s
104 -16.928449 4 C pz 101 -13.907565 4 C s
74 10.967178 3 C py 102 9.878964 4 C px
159 9.860657 6 C s 43 -8.022777 2 C s
161 6.777943 6 C py 132 -5.694057 5 C py
Vector 81 Occ=0.000000D+00 E= 2.072628D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.709170 3 C s 130 -31.697010 5 C s
133 -14.406545 5 C pz 219 13.569613 8 C py
75 -12.735901 3 C pz 74 12.657330 3 C py
162 10.514832 6 C pz 104 -10.418114 4 C pz
101 -9.977379 4 C s 275 9.341071 10 C s
Vector 82 Occ=0.000000D+00 E= 2.242230D-01
MO Center= -2.8D-01, -4.0D-01, -2.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.061822 2 C s 159 -16.268634 6 C s
72 -11.846366 3 C s 132 -9.948908 5 C py
219 -8.548198 8 C py 104 -8.321974 4 C pz
46 -7.546893 2 C pz 162 6.186421 6 C pz
101 5.968875 4 C s 102 5.694678 4 C px
Vector 83 Occ=0.000000D+00 E= 2.350123D-01
MO Center= 4.3D-01, -4.3D-01, 4.8D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.144877 3 C s 219 -12.673857 8 C py
275 -11.614298 10 C s 130 -8.944168 5 C s
73 7.014999 3 C px 220 -5.816839 8 C pz
104 -4.999502 4 C pz 75 -4.860521 3 C pz
213 4.404171 8 C s 217 4.307462 8 C s
Vector 84 Occ=0.000000D+00 E= 2.411009D-01
MO Center= 3.7D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -50.985816 5 C s 72 47.522236 3 C s
104 -26.207509 4 C pz 75 -24.022923 3 C pz
43 18.818755 2 C s 102 18.368761 4 C px
133 -15.662694 5 C pz 132 -14.029947 5 C py
73 12.678901 3 C px 103 11.446356 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461002D-01
MO Center= 5.6D-02, -8.1D-02, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.252054 3 C s 101 -14.412738 4 C s
130 -14.320198 5 C s 159 13.380547 6 C s
43 -12.423777 2 C s 275 11.070394 10 C s
74 9.847525 3 C py 219 8.498458 8 C py
75 7.581165 3 C pz 104 -7.209550 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519221D-01
MO Center= 4.7D-01, -7.5D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -24.623120 5 C s 72 22.432160 3 C s
104 -12.457510 4 C pz 75 -11.750771 3 C pz
132 -10.977399 5 C py 73 10.742094 3 C px
219 -10.031836 8 C py 43 9.839972 2 C s
133 -6.828975 5 C pz 306 6.806048 11 C py
Vector 87 Occ=0.000000D+00 E= 2.577501D-01
MO Center= 2.3D-01, 2.6D-01, 7.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.281702 3 C s 130 -19.104299 5 C s
104 -11.981171 4 C pz 219 10.649885 8 C py
306 -8.514962 11 C py 101 -7.706293 4 C s
74 7.536368 3 C py 393 -5.894856 19 H s
102 4.943268 4 C px 73 4.758965 3 C px
Vector 88 Occ=0.000000D+00 E= 2.617141D-01
MO Center= 1.5D-01, 6.8D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.317409 2 C s 72 -44.216623 3 C s
159 -41.106325 6 C s 101 25.803346 4 C s
75 -20.703577 3 C pz 74 -16.211389 3 C py
161 -14.993332 6 C py 73 12.713987 3 C px
162 -10.694267 6 C pz 130 10.459398 5 C s
Vector 89 Occ=0.000000D+00 E= 2.671004D-01
MO Center= -3.4D-01, 1.0D-01, 5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 56.107359 2 C s 159 -38.287845 6 C s
72 -24.923091 3 C s 75 -24.943868 3 C pz
101 21.871210 4 C s 132 -18.166356 5 C py
73 14.629114 3 C px 275 10.849213 10 C s
104 -9.752818 4 C pz 74 -9.081677 3 C py
Vector 90 Occ=0.000000D+00 E= 2.722706D-01
MO Center= -2.9D-01, 5.7D-01, 7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.615520 3 C s 130 -15.268233 5 C s
43 -11.000160 2 C s 101 -7.878184 4 C s
159 7.829170 6 C s 275 7.506605 10 C s
133 -7.191503 5 C pz 162 7.064445 6 C pz
307 7.058525 11 C pz 74 5.744174 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771204D-01
MO Center= 7.5D-01, 7.2D-02, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.657304 2 C s 159 -29.682290 6 C s
75 -22.972939 3 C pz 133 -16.282404 5 C pz
73 14.043513 3 C px 101 13.578930 4 C s
130 -13.312886 5 C s 104 -11.612383 4 C pz
131 10.162093 5 C px 161 -8.798719 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872520D-01
MO Center= -1.6D-02, -2.8D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.832458 3 C s 130 -24.967161 5 C s
275 -17.650348 10 C s 104 -13.978782 4 C pz
219 -10.127049 8 C py 102 8.823503 4 C px
132 -8.028159 5 C py 75 -7.204090 3 C pz
133 -6.484517 5 C pz 307 6.225460 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901737D-01
MO Center= -1.8D-01, 3.6D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.066455 2 C s 130 -19.316560 5 C s
75 -15.005944 3 C pz 72 13.500516 3 C s
275 -13.325884 10 C s 132 -12.291682 5 C py
104 -11.834316 4 C pz 159 -10.517115 6 C s
73 9.224417 3 C px 102 7.473196 4 C px
Vector 94 Occ=0.000000D+00 E= 2.935569D-01
MO Center= 1.5D-02, 7.5D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.482108 3 C pz 307 10.317084 11 C pz
219 -10.247716 8 C py 220 -10.295777 8 C pz
72 10.114998 3 C s 130 -8.669377 5 C s
133 -7.586959 5 C pz 73 6.064442 3 C px
162 5.943732 6 C pz 104 -5.691700 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045631D-01
MO Center= -4.6D-02, 6.3D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.245194 5 C s 43 -28.399661 2 C s
72 -26.565731 3 C s 104 25.590446 4 C pz
75 22.729319 3 C pz 132 21.364331 5 C py
159 16.693235 6 C s 102 -16.302691 4 C px
73 -13.583250 3 C px 46 9.594818 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135716D-01
MO Center= -3.1D-01, -1.3D+00, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.188098 3 C s 130 -12.037288 5 C s
43 -11.845664 2 C s 159 9.977765 6 C s
101 -8.405801 4 C s 74 7.232285 3 C py
275 5.616928 10 C s 161 4.923821 6 C py
160 -3.752524 6 C px 213 -3.716690 8 C s
Vector 97 Occ=0.000000D+00 E= 3.230692D-01
MO Center= -4.8D-02, -4.5D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.950096 3 C s 130 -32.348956 5 C s
43 -21.740115 2 C s 159 20.177787 6 C s
101 -17.482087 4 C s 104 -14.647981 4 C pz
74 13.328076 3 C py 161 9.876023 6 C py
102 9.335231 4 C px 219 -6.573099 8 C py
Vector 98 Occ=0.000000D+00 E= 3.291441D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.546848 3 C s 130 -32.151232 5 C s
43 17.662874 2 C s 104 -15.683840 4 C pz
75 -13.464319 3 C pz 133 -13.464390 5 C pz
74 12.535536 3 C py 102 9.871050 4 C px
73 8.269303 3 C px 131 8.001493 5 C px
Vector 99 Occ=0.000000D+00 E= 3.388603D-01
MO Center= 4.1D-01, -8.0D-03, 9.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.166799 5 C s 72 -8.238917 3 C s
246 -6.015186 9 O s 132 5.825164 5 C py
161 -5.749560 6 C py 104 5.704833 4 C pz
343 -5.368449 14 H s 101 5.293205 4 C s
219 5.159183 8 C py 126 5.096119 5 C s
Vector 100 Occ=0.000000D+00 E= 3.486762D-01
MO Center= 4.3D-01, -3.7D-01, -7.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.274710 2 C s 159 -16.967727 6 C s
72 -16.694880 3 C s 74 -13.558487 3 C py
219 -11.655732 8 C py 101 10.516838 4 C s
132 -10.509495 5 C py 306 9.705173 11 C py
75 -6.247680 3 C pz 103 5.724715 4 C py
Vector 101 Occ=0.000000D+00 E= 3.574737D-01
MO Center= 6.1D-01, -2.5D-01, -5.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.129350 2 C s 72 -20.538502 3 C s
159 -18.057245 6 C s 75 -11.617412 3 C pz
103 -11.488345 4 C py 101 10.772848 4 C s
161 -10.170119 6 C py 246 -8.316773 9 O s
130 7.753606 5 C s 73 7.451823 3 C px
Vector 102 Occ=0.000000D+00 E= 3.596083D-01
MO Center= -4.3D-01, 8.1D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.857412 3 C s 130 -22.762970 5 C s
159 21.708625 6 C s 43 -19.074778 2 C s
74 18.205125 3 C py 101 -15.988460 4 C s
306 -10.337397 11 C py 104 -8.202235 4 C pz
275 7.785564 10 C s 393 -6.490221 19 H s
Vector 103 Occ=0.000000D+00 E= 3.634246D-01
MO Center= 1.3D-01, -4.2D-03, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.034885 2 C s 130 -12.312545 5 C s
104 -9.549815 4 C pz 132 -8.007669 5 C py
159 -7.799847 6 C s 75 -7.491287 3 C pz
102 6.242980 4 C px 72 5.729620 3 C s
103 5.376872 4 C py 188 -4.770602 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662535D-01
MO Center= -4.5D-02, 1.6D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.636725 2 C s 159 -20.296186 6 C s
75 -12.366413 3 C pz 162 -9.832192 6 C pz
104 -9.429809 4 C pz 72 -9.076929 3 C s
101 8.138683 4 C s 130 -8.040594 5 C s
73 7.776801 3 C px 161 -7.809625 6 C py
Vector 105 Occ=0.000000D+00 E= 3.809485D-01
MO Center= 9.7D-02, 1.2D-01, 3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.853839 5 C s 72 21.504682 3 C s
43 10.617109 2 C s 104 -8.920314 4 C pz
132 -8.230972 5 C py 74 7.795080 3 C py
75 -7.573896 3 C pz 188 7.169790 7 O s
14 -5.960419 1 O s 102 5.968204 4 C px
Vector 106 Occ=0.000000D+00 E= 3.864206D-01
MO Center= -2.8D-01, 2.3D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.440798 3 C s 130 -10.820264 5 C s
104 -5.724824 4 C pz 68 4.896492 3 C s
103 4.179723 4 C py 75 -3.682850 3 C pz
102 3.602341 4 C px 300 -3.428477 11 C s
275 -2.985085 10 C s 97 2.945469 4 C s
Vector 107 Occ=0.000000D+00 E= 3.924861D-01
MO Center= 3.1D-01, -3.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.753469 3 C s 159 23.212921 6 C s
43 -22.876160 2 C s 101 -16.111088 4 C s
130 -14.478263 5 C s 74 13.536121 3 C py
219 9.339535 8 C py 275 9.384305 10 C s
75 8.442088 3 C pz 306 -6.965261 11 C py
Vector 108 Occ=0.000000D+00 E= 4.291240D-01
MO Center= -2.3D-01, -5.3D-01, 4.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.913070 5 C s 72 -12.167800 3 C s
75 11.917472 3 C pz 43 -10.639797 2 C s
104 8.188754 4 C pz 159 8.111912 6 C s
73 -7.290937 3 C px 133 6.624658 5 C pz
300 6.312881 11 C s 102 -5.352102 4 C px
Vector 109 Occ=0.000000D+00 E= 4.382932D-01
MO Center= -2.1D-02, -7.8D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.112451 2 C s 159 -8.086032 6 C s
72 -6.624076 3 C s 75 -4.934751 3 C pz
306 -4.683060 11 C py 39 -4.619046 2 C s
300 4.431983 11 C s 219 3.778916 8 C py
188 3.735994 7 O s 101 3.570675 4 C s
Vector 110 Occ=0.000000D+00 E= 4.478920D-01
MO Center= 3.1D-01, -2.3D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.703358 2 C s 159 -27.928356 6 C s
75 -20.744260 3 C pz 101 15.030741 4 C s
72 -13.451895 3 C s 73 12.274046 3 C px
74 -10.221467 3 C py 188 8.742736 7 O s
132 -8.602863 5 C py 133 -8.239914 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606351D-01
MO Center= 4.2D-02, 1.2D+00, 2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.995218 5 C s 72 -11.914377 3 C s
75 7.511695 3 C pz 104 5.768392 4 C pz
132 4.659587 5 C py 213 4.585048 8 C s
73 -4.504162 3 C px 14 -4.436544 1 O s
43 -4.385873 2 C s 219 -4.290881 8 C py
Vector 112 Occ=0.000000D+00 E= 4.662515D-01
MO Center= 7.9D-02, -1.7D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.494545 2 C s 300 6.813613 11 C s
159 -6.122919 6 C s 188 5.464091 7 O s
155 -5.388136 6 C s 97 -4.569465 4 C s
162 4.574671 6 C pz 213 -4.109940 8 C s
130 -3.679130 5 C s 75 -3.357681 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.803259D-01
MO Center= -5.1D-01, 9.8D-01, 7.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.867441 3 C s 43 -15.829391 2 C s
159 13.095918 6 C s 130 -10.524522 5 C s
39 -7.486787 2 C s 101 -7.164281 4 C s
14 5.441338 1 O s 126 5.313392 5 C s
74 4.999514 3 C py 188 -5.019168 7 O s
Vector 114 Occ=0.000000D+00 E= 4.841703D-01
MO Center= 1.3D-01, 6.1D-01, -2.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.693331 2 C s 219 -4.265932 8 C py
300 4.221101 11 C s 126 4.044531 5 C s
75 -4.003253 3 C pz 97 -4.002395 4 C s
159 -3.735937 6 C s 271 -3.297570 10 C s
101 3.159442 4 C s 275 -3.119929 10 C s
Vector 115 Occ=0.000000D+00 E= 5.045019D-01
MO Center= -2.3D-01, 9.8D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.618390 4 C s 75 12.459067 3 C pz
130 12.018927 5 C s 43 -9.794625 2 C s
126 -8.242353 5 C s 159 8.228127 6 C s
73 -7.887716 3 C px 132 7.312733 5 C py
300 6.987930 11 C s 72 -5.943675 3 C s
center of mass
--------------
x = 0.06335620 y = 0.06879190 z = 0.08856087
moments of inertia (a.u.)
------------------
2949.315948098223 383.961620355816 677.506018429984
383.961620355816 1630.466838102284 -892.323495398139
677.506018429984 -892.323495398139 2143.433550408874
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.628030 -2.711458 -2.711458 6.050946
1 0 1 0 -0.866669 -0.663107 -0.663107 0.459545
1 0 0 1 -1.522789 -1.922750 -1.922750 2.322710
2 2 0 0 -47.754905 -136.368944 -136.368944 224.982983
2 1 1 0 5.499921 98.845431 98.845431 -192.190941
2 1 0 1 -1.851239 181.354916 181.354916 -364.561072
2 0 2 0 -51.898365 -500.141850 -500.141850 948.385335
2 0 1 1 -6.290144 -239.150732 -239.150732 472.011321
2 0 0 2 -46.109875 -355.261133 -355.261133 664.412391
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.531366 5.172303 4.739639 0.000009 0.000004 0.000005
2 C -2.312753 2.941781 4.271167 0.000017 -0.000018 0.000008
3 C -0.986307 1.897931 2.057724 -0.000149 0.000007 -0.000099
4 C 0.160733 3.479602 0.281033 -0.000022 0.000022 -0.000030
5 C 1.399181 2.419672 -1.754268 0.000098 -0.000009 0.000079
6 C 1.530891 -0.200308 -2.076091 -0.000638 0.000016 -0.000385
7 O 2.847795 -1.230558 -4.046947 0.000048 0.000015 0.000002
8 C 0.339845 -1.809830 -0.329699 0.001779 -0.000025 0.000394
9 O 0.335251 -4.385534 -0.382175 -0.003117 0.000043 -0.000383
10 C 0.478866 -5.747168 -2.716753 0.001503 -0.000030 0.000112
11 C -0.885017 -0.711121 1.721847 0.000458 -0.000023 0.000289
12 H -3.140975 1.504933 5.549730 -0.000015 0.000007 -0.000002
13 H 0.071649 5.503117 0.532256 -0.000015 -0.000001 -0.000001
14 H 2.324404 3.617643 -3.134915 0.000028 -0.000010 0.000010
15 H 3.532673 0.105370 -5.072718 -0.000093 0.000006 -0.000052
16 H 0.020338 -7.687797 -2.227529 0.000209 -0.000036 0.000053
17 H 2.356901 -5.656560 -3.538986 -0.000055 0.000167 -0.000103
18 H -0.903998 -5.036139 -4.069705 -0.000119 -0.000135 0.000055
19 H -1.776114 -1.964067 3.070689 0.000073 -0.000001 0.000048
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.32 |
----------------------------------------
| WALL | 0.01 | 15.42 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 49 -535.49141420 -1.6D-06 0.00082 0.00013 0.00269 0.00977 2866.2
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.21163 0.00000
2 Stretch 2 3 1.47302 0.00000
3 Stretch 2 12 1.10814 0.00000
4 Stretch 3 4 1.39747 -0.00000
5 Stretch 3 11 1.39308 -0.00000
6 Stretch 4 5 1.37989 -0.00000
7 Stretch 4 13 1.08005 -0.00000
8 Stretch 5 6 1.39859 0.00000
9 Stretch 5 14 1.08415 0.00000
10 Stretch 6 7 1.36769 0.00001
11 Stretch 6 8 1.40596 0.00000
12 Stretch 7 15 0.96217 -0.00000
13 Stretch 8 9 1.36329 -0.00000
14 Stretch 8 11 1.39167 0.00001
15 Stretch 9 10 1.43220 -0.00000
16 Stretch 10 16 1.08651 -0.00000
17 Stretch 10 17 1.08595 -0.00000
18 Stretch 10 18 1.09072 -0.00000
19 Stretch 11 19 1.08233 0.00000
20 Bend 1 2 3 124.99540 -0.00000
21 Bend 1 2 12 120.38056 -0.00000
22 Bend 2 3 4 121.15479 0.00000
23 Bend 2 3 11 119.43555 -0.00000
24 Bend 3 2 12 114.62404 0.00001
25 Bend 3 4 5 119.20622 -0.00001
26 Bend 3 4 13 119.47406 -0.00000
27 Bend 3 11 8 122.10698 0.00001
28 Bend 3 11 19 120.41277 -0.00000
29 Bend 4 3 11 119.40872 0.00000
30 Bend 4 5 6 121.44305 0.00001
31 Bend 4 5 14 120.18516 0.00000
32 Bend 5 4 13 121.31859 0.00001
33 Bend 5 6 7 120.89043 -0.00002
34 Bend 5 6 8 119.87759 -0.00000
35 Bend 6 5 14 118.36503 -0.00001
36 Bend 6 7 15 109.22294 -0.00001
37 Bend 6 8 9 126.37566 0.00006
38 Bend 6 8 11 117.93442 -0.00001
39 Bend 7 6 8 119.22011 0.00002
40 Bend 8 9 10 121.36416 0.00007
41 Bend 8 11 19 117.48011 -0.00000
42 Bend 9 8 11 115.64223 -0.00005
43 Bend 9 10 16 104.95953 -0.00002
44 Bend 9 10 17 111.83680 -0.00000
45 Bend 9 10 18 110.91948 0.00002
46 Bend 16 10 17 109.97304 -0.00000
47 Bend 16 10 18 109.42823 0.00001
48 Bend 17 10 18 109.61890 -0.00001
49 Torsion 1 2 3 4 0.16255 0.00000
50 Torsion 1 2 3 11 -179.48416 -0.00001
51 Torsion 2 3 4 5 179.52504 -0.00001
52 Torsion 2 3 4 13 -0.09205 -0.00001
53 Torsion 2 3 11 8 -179.98274 -0.00000
54 Torsion 2 3 11 19 0.15746 -0.00000
55 Torsion 3 4 5 6 -0.00869 0.00002
56 Torsion 3 4 5 14 -179.04725 -0.00001
57 Torsion 3 11 8 6 0.92116 0.00000
58 Torsion 3 11 8 9 178.57101 0.00007
59 Torsion 4 3 2 12 -179.81077 0.00000
60 Torsion 4 3 11 8 0.36432 -0.00002
61 Torsion 4 3 11 19 -179.49548 -0.00002
62 Torsion 4 5 6 7 -177.41647 -0.00006
63 Torsion 4 5 6 8 1.32045 -0.00004
64 Torsion 5 4 3 11 -0.82816 0.00001
65 Torsion 5 6 7 15 -1.76526 -0.00004
66 Torsion 5 6 8 9 -179.10830 -0.00005
67 Torsion 5 6 8 11 -1.73993 0.00003
68 Torsion 6 5 4 13 179.60110 0.00002
69 Torsion 6 8 9 10 -30.11735 0.00082
70 Torsion 6 8 11 19 -179.21512 -0.00000
71 Torsion 7 6 5 14 1.63906 -0.00003
72 Torsion 7 6 8 9 -0.35025 -0.00003
73 Torsion 7 6 8 11 177.01813 0.00005
74 Torsion 8 6 5 14 -179.62402 -0.00001
75 Torsion 8 6 7 15 179.48963 -0.00006
76 Torsion 8 9 10 16 -167.75389 -0.00022
77 Torsion 8 9 10 17 73.03958 -0.00020
78 Torsion 8 9 10 18 -49.67247 -0.00021
79 Torsion 9 8 11 19 -1.56527 0.00007
80 Torsion 10 9 8 11 152.46161 0.00074
81 Torsion 11 3 2 12 0.54251 -0.00001
82 Torsion 11 3 4 13 179.55475 0.00001
83 Torsion 13 4 5 14 0.56254 -0.00001
Using steepest descent step in mode 1 due to tiny eigenvalue= 3.9D-05 step=-1.2D-03
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29820E-07
Largest S eigenvalue : 8.45579E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.30D-07 1.61D-06 3.55D-06 6.04D-06 8.46D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2526.5
Time prior to 1st pass: 2526.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4914048241 -1.12D+03 4.47D-05 6.12D-05 2531.5
d= 0,ls=0.0,diis 2 -535.4914157981 -1.10D-05 3.06D-06 4.73D-07 2536.5
d= 0,ls=0.0,diis 3 -535.4914159031 -1.05D-07 9.11D-07 1.08D-07 2541.4
Total DFT energy = -535.491415903060
One electron energy = -1881.112898202121
Coulomb energy = 836.470269490397
Exchange-Corr. energy = -72.238181485891
Nuclear repulsion energy = 581.389394294554
Numeric. integr. density = 79.999991251281
Total iterative time = 14.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019336D+01
MO Center= -2.8D-01, 1.3D+00, 7.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.439820 3 C s 60 0.352215 3 C s
88 -0.352729 4 C s 89 -0.282521 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097677D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467209 7 O s 184 0.320060 7 O s
238 0.182066 9 O s 176 -0.158548 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070926D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469915 9 O s 242 0.325543 9 O s
180 -0.200409 7 O s 184 -0.162928 7 O s
213 0.158540 8 C s 234 -0.158682 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046842D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483225 1 O s 10 0.315299 1 O s
35 0.215134 2 C s 2 -0.164866 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780873D-01
MO Center= 8.5D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221790 3 C s 296 0.216794 11 C s
93 0.209654 4 C s 122 0.198405 5 C s
151 0.173781 6 C s 209 0.172632 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804264D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.259831 8 C s 93 0.236837 4 C s
122 0.203375 5 C s 267 0.192309 10 C s
296 -0.178298 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784102D-01
MO Center= 3.9D-02, 5.2D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.271029 3 C s 151 -0.249977 6 C s
122 -0.209675 5 C s 296 0.175143 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111165D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332682 10 C s 93 -0.170135 4 C s
151 0.156696 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672500D-01
MO Center= 7.0D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218227 11 C s 35 0.201500 2 C s
151 0.174441 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445854D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229568 4 C s 35 -0.188958 2 C s
122 -0.188169 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805158D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.224012 2 C s 209 0.171911 8 C s
Vector 22 Occ=2.000000D+00 E=-5.745924D-01
MO Center= 6.8D-01, -4.6D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194119 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343075D-01
MO Center= -9.2D-02, 8.6D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121557 9 O py 38 0.120314 2 C pz
321 0.111019 12 H s 96 -0.109478 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.088025D-01
MO Center= -1.3D-02, -5.1D-01, 6.5D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163296 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911640D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192489 3 C s 130 -0.154827 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815107D-01
MO Center= 3.5D-01, -2.1D+00, -9.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181211 9 O px 268 0.180049 10 C px
243 0.156681 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594926D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139253 6 C s 299 0.138021 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.502219D-01
MO Center= -1.2D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127007 7 O py 8 0.119366 1 O py
298 0.119648 11 C py 10 0.115690 1 O s
391 -0.115479 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449712D-01
MO Center= 4.9D-02, -7.3D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.139659 10 C py 268 0.127784 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342905D-01
MO Center= 4.7D-01, -3.5D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192355 7 O px 185 0.168179 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216457D-01
MO Center= -7.9D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190923 1 O py 72 -0.178259 3 C s
182 -0.163892 7 O py
Vector 32 Occ=2.000000D+00 E=-4.066092D-01
MO Center= -7.1D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219221 1 O px 36 0.188369 2 C px
11 0.182062 1 O px
Vector 33 Occ=2.000000D+00 E=-3.958170D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194364 7 O py 186 0.160128 7 O py
96 -0.150961 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857806D-01
MO Center= 7.7D-03, 2.2D-01, 9.5D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183180 4 C py 66 -0.154046 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702611D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146215 7 O px 185 0.135843 7 O px
239 -0.131813 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437857D-01
MO Center= 1.2D-01, -6.1D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.187806 9 O pz 245 0.174129 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.263350D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252951 9 O px 243 0.239124 9 O px
235 0.174224 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661508D-01
MO Center= 7.4D-02, 4.8D-01, 8.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188909 5 C px 297 -0.178666 11 C px
127 0.167384 5 C px 301 -0.156330 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620423D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325207 1 O pz 13 0.302915 1 O pz
5 0.225174 1 O pz 43 0.204919 2 C s
7 -0.179594 1 O px 11 -0.167416 1 O px
322 -0.164558 12 H s
Vector 40 Occ=2.000000D+00 E=-2.359812D-01
MO Center= 2.5D-01, -2.9D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207332 9 O px 243 0.203582 9 O px
210 -0.162215 8 C px 214 -0.157515 8 C px
Vector 41 Occ=0.000000D+00 E=-6.742348D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274257 2 C px 156 0.208410 6 C px
11 -0.201566 1 O px 36 0.202346 2 C px
102 -0.188192 4 C px 7 -0.186165 1 O px
73 0.184843 3 C px 42 0.167125 2 C pz
152 0.156404 6 C px 158 0.153695 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.009894D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.533370 8 C py 305 -0.477240 11 C px
275 0.471369 10 C s 131 -0.428308 5 C px
220 0.428422 8 C pz 102 0.340240 4 C px
218 0.341801 8 C px 307 -0.315483 11 C pz
133 -0.302813 5 C pz 127 -0.280309 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472069D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718381 14 H s 275 -1.547488 10 C s
43 -1.087928 2 C s 353 1.088860 15 H s
133 1.072241 5 C pz 75 0.906759 3 C pz
131 -0.779436 5 C px 219 -0.693353 8 C py
383 0.572643 18 H s 132 -0.568070 5 C py
Vector 44 Occ=0.000000D+00 E=-3.148636D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.213765 10 C s 43 1.836448 2 C s
393 -1.613851 19 H s 383 -1.488556 18 H s
130 -1.381703 5 C s 363 -1.386554 16 H s
343 1.122427 14 H s 75 -1.074135 3 C pz
306 -1.051593 11 C py 307 1.048194 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.500469D-03
MO Center= -3.4D-01, 5.7D-01, 7.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.515007 3 C s 343 -2.393244 14 H s
43 2.346866 2 C s 133 -2.062235 5 C pz
393 -1.995951 19 H s 323 -1.955307 12 H s
75 -1.693316 3 C pz 130 -1.419701 5 C s
306 -1.375406 11 C py 131 1.355330 5 C px
Vector 46 Occ=0.000000D+00 E= 1.490280D-02
MO Center= -7.4D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.252027 5 C s 275 2.224777 10 C s
333 -2.208250 13 H s 393 2.090823 19 H s
43 -1.897030 2 C s 343 -1.675805 14 H s
72 -1.624749 3 C s 306 1.564850 11 C py
103 1.475927 4 C py 383 -1.243977 18 H s
Vector 47 Occ=0.000000D+00 E= 2.315698D-02
MO Center= -1.4D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.499564 3 C s 130 -2.409918 5 C s
383 -2.381007 18 H s 363 2.181159 16 H s
275 -1.731397 10 C s 373 1.537555 17 H s
219 -1.225923 8 C py 75 -1.156323 3 C pz
102 0.955857 4 C px 104 -0.898665 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.731520D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.538786 3 C s 130 -5.330083 5 C s
323 2.873252 12 H s 104 -2.469076 4 C pz
43 -2.433228 2 C s 101 -2.187173 4 C s
162 1.825899 6 C pz 393 -1.796255 19 H s
74 1.421253 3 C py 159 1.401000 6 C s
Vector 49 Occ=0.000000D+00 E= 2.924331D-02
MO Center= 1.6D-01, -8.9D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.071768 5 C s 43 2.994061 2 C s
363 2.955793 16 H s 333 -2.716202 13 H s
103 2.693990 4 C py 275 2.613848 10 C s
159 -2.334646 6 C s 277 1.913896 10 C py
393 1.833397 19 H s 373 -1.781996 17 H s
Vector 50 Occ=0.000000D+00 E= 3.752140D-02
MO Center= -5.7D-02, -6.5D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.226997 2 C s 159 -2.409770 6 C s
383 2.360278 18 H s 75 -2.038861 3 C pz
373 -1.985076 17 H s 333 -1.774903 13 H s
72 -1.550194 3 C s 101 1.486226 4 C s
132 -1.260756 5 C py 103 1.243644 4 C py
Vector 51 Occ=0.000000D+00 E= 4.844288D-02
MO Center= -8.3D-02, -2.3D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.093242 3 C s 343 -3.585718 14 H s
393 -3.445240 19 H s 130 -3.279467 5 C s
363 3.184702 16 H s 373 -2.774533 17 H s
333 2.706363 13 H s 133 -2.453682 5 C pz
307 2.105298 11 C pz 103 -2.017123 4 C py
Vector 52 Occ=0.000000D+00 E= 5.664684D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.086138 14 H s 333 -4.231611 13 H s
132 -3.698617 5 C py 219 -3.014157 8 C py
101 2.725718 4 C s 103 2.717389 4 C py
393 -2.699158 19 H s 323 2.648433 12 H s
74 -2.213208 3 C py 353 -2.161340 15 H s
Vector 53 Occ=0.000000D+00 E= 6.016793D-02
MO Center= -2.9D-03, 3.6D-01, 9.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.884420 3 C s 130 -4.562801 5 C s
343 3.214577 14 H s 393 -2.976517 19 H s
333 -2.408515 13 H s 104 -2.373662 4 C pz
323 2.237408 12 H s 73 2.148615 3 C px
103 2.023884 4 C py 373 2.022616 17 H s
Vector 54 Occ=0.000000D+00 E= 6.679650D-02
MO Center= 5.3D-01, -6.1D-02, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.212176 3 C s 43 -8.102624 2 C s
130 -6.140643 5 C s 101 -5.782812 4 C s
159 5.719059 6 C s 74 3.603689 3 C py
161 2.422462 6 C py 275 2.237492 10 C s
73 -1.984230 3 C px 46 1.839472 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.116528D-02
MO Center= -8.3D-01, 4.6D-02, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.646833 3 C s 130 -8.528384 5 C s
101 -3.549839 4 C s 43 -3.283397 2 C s
104 -2.860056 4 C pz 75 -2.753311 3 C pz
159 2.450401 6 C s 307 2.386653 11 C pz
393 -2.337497 19 H s 102 2.244366 4 C px
Vector 56 Occ=0.000000D+00 E= 8.436150D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.905592 2 C s 75 -10.868659 3 C pz
159 -9.330238 6 C s 133 -8.481679 5 C pz
73 6.895406 3 C px 101 6.047230 4 C s
343 -5.637249 14 H s 131 5.496059 5 C px
130 -4.959400 5 C s 161 -4.385234 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663609D-02
MO Center= -5.1D-02, 9.8D-01, 4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.031268 2 C s 159 -9.037713 6 C s
101 6.573871 4 C s 75 -5.668706 3 C pz
72 -4.736899 3 C s 74 -3.997196 3 C py
132 -3.921126 5 C py 333 -3.929547 13 H s
133 -3.568855 5 C pz 73 3.050747 3 C px
Vector 58 Occ=0.000000D+00 E= 9.589133D-02
MO Center= -2.6D-01, -8.8D-01, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.938174 2 C s 219 6.696178 8 C py
306 -4.328813 11 C py 275 4.035248 10 C s
75 -3.770688 3 C pz 373 3.562410 17 H s
133 -3.467779 5 C pz 383 -3.221225 18 H s
393 -3.230488 19 H s 130 -2.971716 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010424D-01
MO Center= 3.6D-01, -4.1D-01, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.438590 2 C s 219 5.105055 8 C py
159 -3.256316 6 C s 275 2.948524 10 C s
306 -2.960757 11 C py 131 2.874725 5 C px
160 -2.830755 6 C px 343 -2.800155 14 H s
133 -2.482748 5 C pz 75 -2.234504 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054316D-01
MO Center= -1.3D-01, -6.2D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.141650 2 C s 75 -9.503906 3 C pz
159 -9.187067 6 C s 133 -7.446047 5 C pz
275 -7.427608 10 C s 393 -6.514811 19 H s
130 -6.152782 5 C s 73 5.729047 3 C px
162 5.175254 6 C pz 101 5.101964 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122935D-01
MO Center= 5.8D-01, 1.1D+00, -7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.926978 2 C s 72 -13.727635 3 C s
159 -12.573769 6 C s 132 -6.246611 5 C py
343 5.812836 14 H s 101 5.478127 4 C s
46 -4.691478 2 C pz 75 -4.508061 3 C pz
74 -4.318451 3 C py 161 -4.030087 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142627D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.772453 3 C s 275 8.811726 10 C s
307 6.283627 11 C pz 393 -6.257534 19 H s
130 -5.441251 5 C s 306 -4.812591 11 C py
305 -4.409945 11 C px 323 -3.759580 12 H s
75 -3.464655 3 C pz 74 2.966908 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188586D-01
MO Center= 4.0D-01, 5.9D-01, -6.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.338621 3 C s 130 -10.536695 5 C s
159 7.542757 6 C s 275 6.622834 10 C s
43 -6.281601 2 C s 101 -5.799182 4 C s
74 5.625863 3 C py 104 -3.937583 4 C pz
103 3.516129 4 C py 343 -3.369000 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260784D-01
MO Center= 2.1D-02, -1.8D+00, -5.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.821356 3 C s 130 -14.538718 5 C s
43 -14.211792 2 C s 275 -12.448287 10 C s
159 11.813064 6 C s 219 -8.452285 8 C py
101 -7.172633 4 C s 162 5.791532 6 C pz
74 5.573599 3 C py 307 4.980450 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280302D-01
MO Center= -3.0D-01, -8.5D-01, -3.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.150738 2 C s 159 -9.739340 6 C s
72 -7.250344 3 C s 101 5.356511 4 C s
275 -5.305145 10 C s 75 -4.714528 3 C pz
219 4.473606 8 C py 73 4.217722 3 C px
306 -4.183782 11 C py 161 -3.914179 6 C py
Vector 66 Occ=0.000000D+00 E= 1.315179D-01
MO Center= -2.2D-01, 3.3D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.571637 3 C s 130 -6.397619 5 C s
43 4.767451 2 C s 323 -3.971773 12 H s
104 -3.777361 4 C pz 363 3.424985 16 H s
219 3.355023 8 C py 74 3.216883 3 C py
277 2.869678 10 C py 131 2.681622 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395880D-01
MO Center= -6.0D-02, -8.6D-01, 6.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.230844 16 H s 277 3.949517 10 C py
373 -3.457117 17 H s 275 2.949906 10 C s
43 -2.493028 2 C s 305 -2.466569 11 C px
306 2.327163 11 C py 72 2.217746 3 C s
162 2.095851 6 C pz 130 -1.969475 5 C s
Vector 68 Occ=0.000000D+00 E= 1.405806D-01
MO Center= -5.4D-01, -5.0D-01, 4.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.715608 3 C s 43 -13.202667 2 C s
159 11.805000 6 C s 101 -7.374197 4 C s
74 6.713117 3 C py 130 -6.376423 5 C s
75 5.551762 3 C pz 46 5.294600 2 C pz
161 4.312479 6 C py 220 4.246254 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.454779D-01
MO Center= -5.1D-01, 3.2D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.028616 2 C s 159 -10.455220 6 C s
132 -8.332586 5 C py 73 7.817357 3 C px
104 -7.561241 4 C pz 75 -7.263028 3 C pz
130 -7.163534 5 C s 46 -6.817368 2 C pz
323 6.126452 12 H s 393 -6.099776 19 H s
Vector 70 Occ=0.000000D+00 E= 1.492094D-01
MO Center= -2.9D-01, 2.1D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.799353 3 C s 130 -6.869438 5 C s
104 -5.649514 4 C pz 275 -5.056892 10 C s
323 4.939174 12 H s 103 -4.568864 4 C py
101 -4.483649 4 C s 102 4.299050 4 C px
159 4.319326 6 C s 393 -3.842723 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504413D-01
MO Center= 4.8D-01, 1.3D+00, -4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.483968 2 C s 159 -9.662785 6 C s
103 8.977548 4 C py 333 -8.726598 13 H s
132 -8.653574 5 C py 75 -7.934997 3 C pz
101 7.656669 4 C s 130 -6.564231 5 C s
102 5.840855 4 C px 343 5.690426 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601121D-01
MO Center= 4.1D-02, 5.3D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.334530 14 H s 132 -7.210480 5 C py
72 -6.427356 3 C s 162 -5.782565 6 C pz
133 5.595144 5 C pz 220 4.439436 8 C pz
103 4.411048 4 C py 43 3.780009 2 C s
333 -3.776798 13 H s 159 -3.143166 6 C s
Vector 73 Occ=0.000000D+00 E= 1.639406D-01
MO Center= 5.1D-01, 5.0D-03, 7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.114264 3 C s 43 -17.719237 2 C s
159 14.921343 6 C s 101 -11.548679 4 C s
130 -10.334883 5 C s 75 10.024482 3 C pz
74 6.316110 3 C py 133 4.603562 5 C pz
219 4.345058 8 C py 161 4.010758 6 C py
Vector 74 Occ=0.000000D+00 E= 1.642127D-01
MO Center= -4.9D-01, -1.3D+00, 5.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.815865 3 C s 130 -23.117068 5 C s
104 -10.746708 4 C pz 393 -9.641907 19 H s
101 -8.804310 4 C s 74 8.590415 3 C py
102 7.335425 4 C px 159 6.173871 6 C s
43 -6.129886 2 C s 307 6.089914 11 C pz
Vector 75 Occ=0.000000D+00 E= 1.708638D-01
MO Center= 3.6D-01, -5.7D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.536239 3 C s 103 5.200119 4 C py
130 -4.655364 5 C s 43 -4.543750 2 C s
333 -4.393508 13 H s 306 3.894426 11 C py
343 3.541913 14 H s 307 3.333274 11 C pz
132 -3.126003 5 C py 45 2.935869 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809169D-01
MO Center= -4.4D-01, 5.5D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.057913 2 C s 130 -9.631088 5 C s
72 6.984649 3 C s 75 -6.710039 3 C pz
133 -6.157939 5 C pz 102 6.038009 4 C px
333 5.715738 13 H s 104 -5.092013 4 C pz
159 -5.105174 6 C s 103 -4.816426 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824734D-01
MO Center= 5.1D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.443156 5 C s 43 -18.241634 2 C s
104 14.815682 4 C pz 72 -13.769114 3 C s
75 11.996299 3 C pz 159 9.798937 6 C s
132 8.429156 5 C py 73 -7.742385 3 C px
102 -7.519028 4 C px 131 -6.438244 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928088D-01
MO Center= 1.8D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.836032 2 C s 72 -16.988896 3 C s
159 -15.140938 6 C s 101 9.018915 4 C s
46 -6.026525 2 C pz 73 5.430886 3 C px
131 5.066973 5 C px 104 -4.629104 4 C pz
74 -4.534864 3 C py 130 4.232990 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977732D-01
MO Center= -8.5D-02, -1.4D-02, 9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.663585 2 C s 159 -10.683845 6 C s
75 -10.609991 3 C pz 73 10.138462 3 C px
130 -9.921986 5 C s 161 -8.043300 6 C py
131 7.448659 5 C px 306 -6.635736 11 C py
133 -6.432745 5 C pz 104 -5.560401 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024833D-01
MO Center= 2.5D-01, 9.1D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.660685 3 C s 130 -37.883092 5 C s
104 -17.124024 4 C pz 101 -13.915891 4 C s
74 11.148763 3 C py 102 9.994758 4 C px
159 9.704409 6 C s 43 -7.670017 2 C s
161 6.643441 6 C py 75 -5.922599 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072759D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.396105 3 C s 130 -31.506033 5 C s
133 -14.381524 5 C pz 219 13.539687 8 C py
75 -12.719519 3 C pz 74 12.587606 3 C py
162 10.502642 6 C pz 104 -10.340812 4 C pz
101 -9.879960 4 C s 275 9.340972 10 C s
Vector 82 Occ=0.000000D+00 E= 2.240915D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.210035 2 C s 159 -16.351622 6 C s
72 -11.717823 3 C s 132 -10.022591 5 C py
219 -8.599930 8 C py 104 -8.433337 4 C pz
46 -7.585237 2 C pz 162 6.182052 6 C pz
101 6.019315 4 C s 102 5.756203 4 C px
Vector 83 Occ=0.000000D+00 E= 2.349712D-01
MO Center= 4.3D-01, -4.3D-01, 4.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.188173 3 C s 219 -12.638573 8 C py
275 -11.548041 10 C s 130 -8.960517 5 C s
73 6.993679 3 C px 220 -5.810359 8 C pz
104 -4.999389 4 C pz 75 -4.828772 3 C pz
213 4.406118 8 C s 217 4.312505 8 C s
Vector 84 Occ=0.000000D+00 E= 2.410376D-01
MO Center= 3.5D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.090522 5 C s 72 47.630081 3 C s
104 -26.252926 4 C pz 75 -24.034472 3 C pz
43 18.763107 2 C s 102 18.414618 4 C px
133 -15.674352 5 C pz 132 -14.046485 5 C py
73 12.682013 3 C px 103 11.444187 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461388D-01
MO Center= 5.9D-02, -8.3D-02, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.156679 3 C s 101 -14.399369 4 C s
130 -14.363969 5 C s 159 13.303768 6 C s
43 -12.318741 2 C s 275 11.136109 10 C s
74 9.813172 3 C py 219 8.480651 8 C py
75 7.569994 3 C pz 104 -7.238619 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519694D-01
MO Center= 4.7D-01, -6.6D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.224236 5 C s 72 -21.982344 3 C s
104 12.270962 4 C pz 75 11.749482 3 C pz
132 10.922415 5 C py 73 -10.767961 3 C px
219 10.146302 8 C py 43 -9.906233 2 C s
306 -6.907101 11 C py 133 6.842442 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.577077D-01
MO Center= 2.3D-01, 2.6D-01, 7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.268489 3 C s 130 -18.955513 5 C s
104 -11.840543 4 C pz 219 10.638895 8 C py
306 -8.468151 11 C py 101 -7.735544 4 C s
74 7.551541 3 C py 393 -5.890830 19 H s
102 4.859293 4 C px 275 4.749048 10 C s
Vector 88 Occ=0.000000D+00 E= 2.616865D-01
MO Center= 1.6D-01, 6.7D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.522935 2 C s 72 -44.221371 3 C s
159 -41.300078 6 C s 101 25.892854 4 C s
75 -20.818751 3 C pz 74 -16.239436 3 C py
161 -15.074650 6 C py 73 12.786429 3 C px
162 -10.626272 6 C pz 130 10.488489 5 C s
Vector 89 Occ=0.000000D+00 E= 2.670941D-01
MO Center= -3.4D-01, 1.1D-01, 5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 55.708569 2 C s 159 -38.069257 6 C s
72 -24.910486 3 C s 75 -24.712445 3 C pz
101 21.818036 4 C s 132 -18.118418 5 C py
73 14.504136 3 C px 275 10.810003 10 C s
104 -9.604395 4 C pz 74 -9.066595 3 C py
Vector 90 Occ=0.000000D+00 E= 2.722618D-01
MO Center= -3.0D-01, 5.5D-01, 7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.497924 3 C s 130 -15.002879 5 C s
43 -11.418631 2 C s 159 8.106066 6 C s
101 -7.961202 4 C s 275 7.556449 10 C s
162 7.171084 6 C pz 133 -7.073622 5 C pz
307 7.084875 11 C pz 74 5.780861 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771420D-01
MO Center= 7.6D-01, 7.7D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.808271 2 C s 159 -29.770625 6 C s
75 -23.138980 3 C pz 133 -16.421529 5 C pz
73 14.158942 3 C px 101 13.590855 4 C s
130 -13.578221 5 C s 104 -11.809145 4 C pz
131 10.238085 5 C px 161 -8.831839 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872167D-01
MO Center= -2.2D-02, -3.0D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.031667 3 C s 130 -25.277679 5 C s
275 -17.650683 10 C s 104 -14.154127 4 C pz
219 -10.090676 8 C py 102 8.932063 4 C px
132 -8.168977 5 C py 75 -7.323271 3 C pz
133 -6.482387 5 C pz 307 6.295850 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901760D-01
MO Center= -1.7D-01, 3.6D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.067496 2 C s 130 -19.351462 5 C s
75 -15.048330 3 C pz 72 13.556797 3 C s
275 -13.318810 10 C s 132 -12.310101 5 C py
104 -11.897416 4 C pz 159 -10.526504 6 C s
73 9.262559 3 C px 102 7.511913 4 C px
Vector 94 Occ=0.000000D+00 E= 2.934959D-01
MO Center= 6.4D-03, 7.6D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.224295 3 C pz 219 -10.216217 8 C py
307 10.261849 11 C pz 220 -10.201272 8 C pz
72 9.968965 3 C s 130 -8.364341 5 C s
133 -7.476382 5 C pz 73 5.913889 3 C px
162 5.937105 6 C pz 104 -5.520633 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045497D-01
MO Center= -4.2D-02, 6.4D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.305633 5 C s 43 -28.515877 2 C s
72 -26.571872 3 C s 104 25.651883 4 C pz
75 22.803287 3 C pz 132 21.405310 5 C py
159 16.765070 6 C s 102 -16.345898 4 C px
73 -13.647112 3 C px 46 9.611753 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135430D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.198923 3 C s 130 -12.153854 5 C s
43 -11.731336 2 C s 159 9.921714 6 C s
101 -8.368091 4 C s 74 7.218285 3 C py
275 5.613244 10 C s 161 4.933364 6 C py
160 -3.755138 6 C px 213 -3.696801 8 C s
Vector 97 Occ=0.000000D+00 E= 3.230499D-01
MO Center= -5.1D-02, -4.5D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.907686 3 C s 130 -32.432418 5 C s
43 -21.651121 2 C s 159 20.150558 6 C s
101 -17.471993 4 C s 104 -14.660641 4 C pz
74 13.358745 3 C py 161 9.858333 6 C py
102 9.336591 4 C px 219 -6.560101 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290514D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.577285 3 C s 130 -32.116393 5 C s
43 17.451984 2 C s 104 -15.650227 4 C pz
75 -13.361478 3 C pz 133 -13.403359 5 C pz
74 12.585399 3 C py 102 9.851377 4 C px
73 8.211455 3 C px 188 8.020284 7 O s
Vector 99 Occ=0.000000D+00 E= 3.388724D-01
MO Center= 4.0D-01, -1.1D-02, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.936468 5 C s 72 -7.936254 3 C s
246 -5.998959 9 O s 132 5.801014 5 C py
161 -5.735103 6 C py 104 5.574480 4 C pz
343 -5.379969 14 H s 101 5.216540 4 C s
219 5.163287 8 C py 126 5.080381 5 C s
Vector 100 Occ=0.000000D+00 E= 3.485836D-01
MO Center= 4.4D-01, -3.7D-01, -7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.341710 2 C s 159 -17.065760 6 C s
72 -16.770616 3 C s 74 -13.583833 3 C py
219 -11.655248 8 C py 101 10.522664 4 C s
132 -10.549487 5 C py 306 9.684292 11 C py
75 -6.265775 3 C pz 103 5.694314 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575091D-01
MO Center= 6.0D-01, -2.4D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.329073 2 C s 72 -19.235953 3 C s
159 -17.271463 6 C s 103 -11.745110 4 C py
75 -11.404976 3 C pz 101 10.210838 4 C s
161 -10.053968 6 C py 246 -8.357587 9 O s
393 -7.605134 19 H s 73 7.349991 3 C px
Vector 102 Occ=0.000000D+00 E= 3.595678D-01
MO Center= -4.3D-01, 9.4D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.291240 3 C s 130 -23.127159 5 C s
159 22.007730 6 C s 43 -19.344847 2 C s
74 18.313385 3 C py 101 -16.188820 4 C s
306 -10.105796 11 C py 104 -8.300965 4 C pz
275 7.861340 10 C s 46 6.287519 2 C pz
Vector 103 Occ=0.000000D+00 E= 3.634143D-01
MO Center= 1.3D-01, -1.7D-02, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.414553 2 C s 130 -12.154173 5 C s
104 -9.564688 4 C pz 159 -8.125526 6 C s
132 -8.003736 5 C py 75 -7.681457 3 C pz
102 6.244852 4 C px 72 5.350545 3 C s
103 5.253576 4 C py 188 -4.702687 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662715D-01
MO Center= -4.9D-02, 1.7D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.563289 2 C s 159 -20.275962 6 C s
75 -12.317040 3 C pz 162 -9.793363 6 C pz
104 -9.394137 4 C pz 72 -9.076197 3 C s
101 8.138395 4 C s 130 -7.957882 5 C s
161 -7.814162 6 C py 73 7.747735 3 C px
Vector 105 Occ=0.000000D+00 E= 3.810122D-01
MO Center= 9.8D-02, 1.1D-01, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.950571 5 C s 72 21.620393 3 C s
43 10.615385 2 C s 104 -8.993273 4 C pz
132 -8.259954 5 C py 74 7.792921 3 C py
75 -7.622027 3 C pz 188 7.196690 7 O s
102 6.005594 4 C px 14 -5.947069 1 O s
Vector 106 Occ=0.000000D+00 E= 3.864442D-01
MO Center= -2.8D-01, 2.4D-01, 7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.986442 3 C s 130 -10.546955 5 C s
104 -5.635302 4 C pz 68 4.874825 3 C s
103 4.096345 4 C py 75 -3.696052 3 C pz
102 3.545237 4 C px 300 -3.388423 11 C s
275 -3.022054 10 C s 97 2.935216 4 C s
Vector 107 Occ=0.000000D+00 E= 3.926031D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.755513 3 C s 159 23.312294 6 C s
43 -22.983909 2 C s 101 -16.169148 4 C s
130 -14.509440 5 C s 74 13.557600 3 C py
275 9.433223 10 C s 219 9.362048 8 C py
75 8.466421 3 C pz 306 -6.972770 11 C py
Vector 108 Occ=0.000000D+00 E= 4.290747D-01
MO Center= -2.3D-01, -5.5D-01, -5.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.932432 5 C s 72 -12.129146 3 C s
75 11.954855 3 C pz 43 -10.757596 2 C s
104 8.221489 4 C pz 159 8.171938 6 C s
73 -7.319039 3 C px 133 6.645192 5 C pz
300 6.258951 11 C s 102 -5.375091 4 C px
Vector 109 Occ=0.000000D+00 E= 4.384514D-01
MO Center= -2.5D-02, -7.9D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.877619 2 C s 159 -7.894454 6 C s
72 -6.636979 3 C s 75 -4.711498 3 C pz
306 -4.729887 11 C py 39 -4.618007 2 C s
300 4.547703 11 C s 219 3.772680 8 C py
188 3.693332 7 O s 101 3.485880 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479903D-01
MO Center= 3.1D-01, -2.1D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.912962 2 C s 159 -28.081326 6 C s
75 -20.826764 3 C pz 101 15.136648 4 C s
72 -13.515859 3 C s 73 12.344100 3 C px
74 -10.227636 3 C py 188 8.804211 7 O s
132 -8.672815 5 C py 133 -8.301853 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606130D-01
MO Center= 4.6D-02, 1.2D+00, 2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.024291 5 C s 72 -11.719309 3 C s
75 7.683974 3 C pz 104 5.819909 4 C pz
43 -4.758166 2 C s 132 4.758496 5 C py
213 4.650558 8 C s 73 -4.619026 3 C px
14 -4.446007 1 O s 219 -4.218506 8 C py
Vector 112 Occ=0.000000D+00 E= 4.662129D-01
MO Center= 7.7D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.366199 2 C s 300 6.859127 11 C s
159 -6.050889 6 C s 188 5.401025 7 O s
155 -5.340197 6 C s 97 -4.544037 4 C s
162 4.546848 6 C pz 213 -4.057347 8 C s
130 -3.346440 5 C s 75 -3.197206 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802539D-01
MO Center= -5.1D-01, 9.8D-01, 7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.908583 3 C s 43 -15.807491 2 C s
159 13.108587 6 C s 130 -10.637000 5 C s
39 -7.471232 2 C s 101 -7.201519 4 C s
14 5.433033 1 O s 126 5.328294 5 C s
74 5.043637 3 C py 188 -4.991334 7 O s
Vector 114 Occ=0.000000D+00 E= 4.842294D-01
MO Center= 1.3D-01, 6.1D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.527780 2 C s 219 -4.264405 8 C py
300 4.205004 11 C s 126 4.066507 5 C s
97 -3.978511 4 C s 75 -3.954357 3 C pz
159 -3.595650 6 C s 271 -3.334606 10 C s
101 3.080220 4 C s 275 -3.092695 10 C s
Vector 115 Occ=0.000000D+00 E= 5.044474D-01
MO Center= -2.3D-01, 9.7D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.602926 4 C s 75 12.451590 3 C pz
130 12.036559 5 C s 43 -9.767368 2 C s
126 -8.240638 5 C s 159 8.193950 6 C s
73 -7.890444 3 C px 132 7.303086 5 C py
300 6.987217 11 C s 72 -6.008439 3 C s
center of mass
--------------
x = 0.06376784 y = 0.06879580 z = 0.08846579
moments of inertia (a.u.)
------------------
2948.883153204506 383.947398711607 677.627647693666
383.947398711607 1630.497734145030 -892.137202701883
677.627647693666 -892.137202701883 2143.786060585942
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.628825 -2.725589 -2.725589 6.080004
1 0 1 0 -0.866091 -0.662963 -0.662963 0.459836
1 0 0 1 -1.522246 -1.919199 -1.919199 2.316151
2 2 0 0 -47.744134 -136.478987 -136.478987 225.213840
2 1 1 0 5.507518 98.828776 98.828776 -192.150034
2 1 0 1 -1.855736 181.381009 181.381009 -364.617754
2 0 2 0 -51.898866 -500.129744 -500.129744 948.360622
2 0 1 1 -6.290360 -239.102786 -239.102786 471.915212
2 0 0 2 -46.121754 -355.158206 -355.158206 664.194658
Line search:
step= 1.00 grad=-1.9D-06 hess= 2.0D-07 energy= -535.491416 mode=accept
new step= 1.00 predicted energy= -535.491416
--------
Step 50
--------
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 -1.33991531 2.73691594 2.50776840
2 C 6.0000 -1.22426960 1.55659302 2.25975142
3 C 6.0000 -0.52193922 1.00429139 1.08866019
4 C 6.0000 0.08526845 1.84133671 0.14867278
5 C 6.0000 0.74095463 1.28052431 -0.92820391
6 C 6.0000 0.81092419 -0.10591004 -1.09843987
7 O 8.0000 1.50801852 -0.65095542 -2.14128458
8 C 6.0000 0.18045688 -0.95771055 -0.17449188
9 O 8.0000 0.17845182 -2.32074348 -0.20211645
10 C 6.0000 0.25220054 -3.04129982 -1.43765658
11 C 6.0000 -0.46819368 -0.37634985 0.91087626
12 H 1.0000 -1.66290850 0.79621031 2.93605740
13 H 1.0000 0.03799045 2.91213171 0.28161095
14 H 1.0000 1.23058965 1.91452290 -1.65874349
15 H 1.0000 1.87246857 0.05606178 -2.68265102
16 H 1.0000 0.01533431 -4.06922201 -1.17738030
17 H 1.0000 1.24367757 -2.98903376 -1.87745579
18 H 1.0000 -0.48470535 -2.66848664 -2.15022486
19 H 1.0000 -0.93990042 -1.03943686 1.62449222
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3893942946
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0800038192 0.4598360580 2.3161510691
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29820E-07
Largest S eigenvalue : 8.45579E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.30D-07 1.61D-06 3.55D-06 6.04D-06 8.46D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2541.7
Time prior to 1st pass: 2541.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4914159092 -1.12D+03 1.13D-06 6.38D-08 2546.7
d= 0,ls=0.0,diis 2 -535.4914158880 2.12D-08 7.56D-07 2.55D-07 2551.7
Total DFT energy = -535.491415887990
One electron energy = -1881.112743266864
Coulomb energy = 836.470075717022
Exchange-Corr. energy = -72.238142632702
Nuclear repulsion energy = 581.389394294554
Numeric. integr. density = 79.999991251515
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019337D+01
MO Center= -2.9D-01, 1.3D+00, 7.4D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.445629 3 C s 60 0.356867 3 C s
88 -0.345307 4 C s 89 -0.276577 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097693D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467292 7 O s 184 0.320125 7 O s
238 0.181878 9 O s 176 -0.158577 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070921D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469986 9 O s 242 0.325583 9 O s
180 -0.200225 7 O s 184 -0.162801 7 O s
213 0.158521 8 C s 234 -0.158706 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046830D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483220 1 O s 10 0.315297 1 O s
35 0.215138 2 C s 2 -0.164864 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780919D-01
MO Center= 8.5D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221780 3 C s 296 0.216768 11 C s
93 0.209671 4 C s 122 0.198432 5 C s
151 0.173798 6 C s 209 0.172614 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804262D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.259777 8 C s 93 0.236816 4 C s
122 0.203517 5 C s 267 0.192263 10 C s
296 -0.178434 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784157D-01
MO Center= 3.9D-02, 5.2D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.271086 3 C s 151 -0.250011 6 C s
122 -0.209527 5 C s 296 0.175026 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111151D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332680 10 C s 93 -0.170118 4 C s
151 0.156706 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672515D-01
MO Center= 7.0D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218238 11 C s 35 0.201463 2 C s
151 0.174410 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445917D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229571 4 C s 35 -0.188981 2 C s
122 -0.188145 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805142D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.224036 2 C s 209 0.171935 8 C s
Vector 22 Occ=2.000000D+00 E=-5.746023D-01
MO Center= 6.8D-01, -4.5D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194091 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343097D-01
MO Center= -9.2D-02, 8.6D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121557 9 O py 38 0.120296 2 C pz
321 0.111004 12 H s 96 -0.109488 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.087992D-01
MO Center= -1.3D-02, -5.1D-01, 6.4D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163299 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911656D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192483 3 C s 130 -0.154818 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815069D-01
MO Center= 3.5D-01, -2.1D+00, -9.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181191 9 O px 268 0.180028 10 C px
243 0.156664 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594933D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139245 6 C s 299 0.138032 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.502224D-01
MO Center= -1.1D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127143 7 O py 8 0.119188 1 O py
298 0.119671 11 C py 10 0.115541 1 O s
391 -0.115470 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449697D-01
MO Center= 4.9D-02, -7.3D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.139700 10 C py 268 0.127867 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342970D-01
MO Center= 4.7D-01, -3.5D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192379 7 O px 185 0.168199 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216446D-01
MO Center= -7.9D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190955 1 O py 72 -0.178277 3 C s
182 -0.163941 7 O py
Vector 32 Occ=2.000000D+00 E=-4.066061D-01
MO Center= -7.1D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219199 1 O px 36 0.188368 2 C px
11 0.182045 1 O px
Vector 33 Occ=2.000000D+00 E=-3.958234D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194333 7 O py 186 0.160098 7 O py
96 -0.150935 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857825D-01
MO Center= 7.5D-03, 2.2D-01, 1.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183192 4 C py 66 -0.154081 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702602D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146196 7 O px 185 0.135826 7 O px
239 -0.131794 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437858D-01
MO Center= 1.2D-01, -6.1D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.187810 9 O pz 245 0.174132 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.263328D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252950 9 O px 243 0.239124 9 O px
235 0.174224 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661538D-01
MO Center= 7.4D-02, 4.7D-01, 8.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188905 5 C px 297 -0.178674 11 C px
127 0.167385 5 C px 301 -0.156335 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620321D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325209 1 O pz 13 0.302919 1 O pz
5 0.225175 1 O pz 43 0.204917 2 C s
7 -0.179647 1 O px 11 -0.167467 1 O px
322 -0.164572 12 H s
Vector 40 Occ=2.000000D+00 E=-2.359837D-01
MO Center= 2.5D-01, -2.9D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207349 9 O px 243 0.203599 9 O px
210 -0.162209 8 C px 214 -0.157511 8 C px
Vector 41 Occ=0.000000D+00 E=-6.742271D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274237 2 C px 156 0.208418 6 C px
11 -0.201561 1 O px 36 0.202332 2 C px
102 -0.188196 4 C px 7 -0.186161 1 O px
73 0.184857 3 C px 42 0.167114 2 C pz
152 0.156411 6 C px 158 0.153705 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.010172D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.533347 8 C py 305 -0.477202 11 C px
275 0.471308 10 C s 131 -0.428327 5 C px
220 0.428403 8 C pz 102 0.340253 4 C px
218 0.341772 8 C px 307 -0.315470 11 C pz
133 -0.302828 5 C pz 127 -0.280321 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472458D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718297 14 H s 275 -1.547223 10 C s
43 -1.087715 2 C s 353 1.088854 15 H s
133 1.072132 5 C pz 75 0.906603 3 C pz
131 -0.779354 5 C px 219 -0.693280 8 C py
383 0.572548 18 H s 132 -0.568090 5 C py
Vector 44 Occ=0.000000D+00 E=-3.148540D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.214061 10 C s 43 1.836479 2 C s
393 -1.613591 19 H s 383 -1.488699 18 H s
130 -1.381716 5 C s 363 -1.386518 16 H s
343 1.122565 14 H s 75 -1.074151 3 C pz
306 -1.051448 11 C py 307 1.048056 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.500494D-03
MO Center= -3.4D-01, 5.7D-01, 7.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.514866 3 C s 343 -2.393520 14 H s
43 2.346751 2 C s 133 -2.062282 5 C pz
393 -1.995822 19 H s 323 -1.955106 12 H s
75 -1.693345 3 C pz 130 -1.419542 5 C s
306 -1.375314 11 C py 131 1.355408 5 C px
Vector 46 Occ=0.000000D+00 E= 1.490198D-02
MO Center= -7.7D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.252549 5 C s 275 2.225024 10 C s
333 -2.207890 13 H s 393 2.091191 19 H s
43 -1.897382 2 C s 343 -1.675505 14 H s
72 -1.625493 3 C s 306 1.565101 11 C py
103 1.475641 4 C py 383 -1.243994 18 H s
Vector 47 Occ=0.000000D+00 E= 2.315690D-02
MO Center= -1.4D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.499862 3 C s 130 -2.410068 5 C s
383 -2.381074 18 H s 363 2.181034 16 H s
275 -1.731598 10 C s 373 1.537826 17 H s
219 -1.225996 8 C py 75 -1.156331 3 C pz
102 0.955860 4 C px 104 -0.898758 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.731627D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.539036 3 C s 130 -5.331002 5 C s
323 2.872973 12 H s 104 -2.469334 4 C pz
43 -2.432506 2 C s 101 -2.187105 4 C s
162 1.826187 6 C pz 393 -1.795593 19 H s
74 1.421380 3 C py 159 1.400376 6 C s
Vector 49 Occ=0.000000D+00 E= 2.924311D-02
MO Center= 1.6D-01, -8.9D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.070298 5 C s 43 2.995153 2 C s
363 2.955932 16 H s 333 -2.716181 13 H s
103 2.693888 4 C py 275 2.613988 10 C s
159 -2.335346 6 C s 277 1.914028 10 C py
393 1.833961 19 H s 373 -1.782316 17 H s
Vector 50 Occ=0.000000D+00 E= 3.752117D-02
MO Center= -5.7D-02, -6.5D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.226969 2 C s 159 -2.409731 6 C s
383 2.360308 18 H s 75 -2.038850 3 C pz
373 -1.985003 17 H s 333 -1.774813 13 H s
72 -1.550116 3 C s 101 1.486215 4 C s
132 -1.260709 5 C py 103 1.243566 4 C py
Vector 51 Occ=0.000000D+00 E= 4.844334D-02
MO Center= -8.3D-02, -2.3D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.093277 3 C s 343 -3.586382 14 H s
393 -3.445005 19 H s 130 -3.279438 5 C s
363 3.184654 16 H s 373 -2.774489 17 H s
333 2.707162 13 H s 133 -2.453979 5 C pz
307 2.105201 11 C pz 103 -2.017651 4 C py
Vector 52 Occ=0.000000D+00 E= 5.664640D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.085474 14 H s 333 -4.231164 13 H s
132 -3.698496 5 C py 219 -3.014359 8 C py
101 2.726208 4 C s 103 2.716925 4 C py
393 -2.699243 19 H s 323 2.648368 12 H s
74 -2.213464 3 C py 353 -2.161156 15 H s
Vector 53 Occ=0.000000D+00 E= 6.016797D-02
MO Center= -3.0D-03, 3.6D-01, 9.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.884401 3 C s 130 -4.562717 5 C s
343 3.214813 14 H s 393 -2.976907 19 H s
333 -2.408727 13 H s 104 -2.373673 4 C pz
323 2.237745 12 H s 73 2.148537 3 C px
103 2.023976 4 C py 373 2.022349 17 H s
Vector 54 Occ=0.000000D+00 E= 6.679507D-02
MO Center= 5.3D-01, -6.1D-02, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.208817 3 C s 43 -8.101311 2 C s
130 -6.138126 5 C s 101 -5.781520 4 C s
159 5.718104 6 C s 74 3.602782 3 C py
161 2.422279 6 C py 275 2.237209 10 C s
73 -1.984719 3 C px 46 1.839172 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.116488D-02
MO Center= -8.3D-01, 4.6D-02, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.649293 3 C s 130 -8.529998 5 C s
101 -3.551138 4 C s 43 -3.285169 2 C s
104 -2.860445 4 C pz 75 -2.753117 3 C pz
159 2.451647 6 C s 307 2.386966 11 C pz
393 -2.337821 19 H s 102 2.244801 4 C px
Vector 56 Occ=0.000000D+00 E= 8.435866D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.909693 2 C s 75 -10.870431 3 C pz
159 -9.333006 6 C s 133 -8.482871 5 C pz
73 6.896277 3 C px 101 6.049210 4 C s
343 -5.636948 14 H s 131 5.496597 5 C px
130 -4.960062 5 C s 161 -4.385395 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663530D-02
MO Center= -5.1D-02, 9.8D-01, 4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.026169 2 C s 159 -9.034926 6 C s
101 6.572048 4 C s 75 -5.664873 3 C pz
72 -4.737913 3 C s 74 -3.996749 3 C py
132 -3.920167 5 C py 333 -3.929859 13 H s
133 -3.566015 5 C pz 73 3.048281 3 C px
Vector 58 Occ=0.000000D+00 E= 9.589195D-02
MO Center= -2.6D-01, -8.8D-01, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.936774 2 C s 219 6.696208 8 C py
306 -4.328643 11 C py 275 4.035313 10 C s
75 -3.770026 3 C pz 373 3.562464 17 H s
133 -3.467339 5 C pz 383 -3.221349 18 H s
393 -3.230276 19 H s 130 -2.971461 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010416D-01
MO Center= 3.6D-01, -4.1D-01, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.435469 2 C s 219 5.105418 8 C py
159 -3.254139 6 C s 275 2.949114 10 C s
306 -2.960381 11 C py 131 2.874341 5 C px
160 -2.830765 6 C px 343 -2.800138 14 H s
133 -2.481840 5 C pz 75 -2.232956 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054310D-01
MO Center= -1.3D-01, -6.2D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.138852 2 C s 75 -9.502858 3 C pz
159 -9.184994 6 C s 133 -7.445962 5 C pz
275 -7.427303 10 C s 393 -6.514489 19 H s
130 -6.152643 5 C s 73 5.728328 3 C px
162 5.175352 6 C pz 101 5.100733 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122917D-01
MO Center= 5.8D-01, 1.1D+00, -7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.929065 2 C s 72 -13.726903 3 C s
159 -12.575004 6 C s 132 -6.247265 5 C py
343 5.812521 14 H s 101 5.478782 4 C s
46 -4.691725 2 C pz 75 -4.509584 3 C pz
74 -4.318240 3 C py 161 -4.030400 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142641D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.771219 3 C s 275 8.811977 10 C s
307 6.283819 11 C pz 393 -6.257652 19 H s
130 -5.441378 5 C s 306 -4.812734 11 C py
305 -4.410012 11 C px 323 -3.759432 12 H s
75 -3.465870 3 C pz 74 2.966408 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188582D-01
MO Center= 4.0D-01, 5.9D-01, -6.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.336072 3 C s 130 -10.535875 5 C s
159 7.541143 6 C s 275 6.623116 10 C s
43 -6.279741 2 C s 101 -5.798293 4 C s
74 5.624973 3 C py 104 -3.937580 4 C pz
103 3.515986 4 C py 343 -3.368277 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260791D-01
MO Center= 2.1D-02, -1.8D+00, -5.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.823873 3 C s 130 -14.539334 5 C s
43 -14.214509 2 C s 275 -12.447782 10 C s
159 11.815057 6 C s 219 -8.452597 8 C py
101 -7.173782 4 C s 162 5.792072 6 C pz
74 5.574282 3 C py 307 4.980466 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280303D-01
MO Center= -3.0D-01, -8.5D-01, -3.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.148019 2 C s 159 -9.737540 6 C s
72 -7.247716 3 C s 101 5.355457 4 C s
275 -5.305728 10 C s 75 -4.714140 3 C pz
219 4.472824 8 C py 73 4.217691 3 C px
306 -4.183671 11 C py 161 -3.913592 6 C py
Vector 66 Occ=0.000000D+00 E= 1.315178D-01
MO Center= -2.2D-01, 3.3D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.573525 3 C s 130 -6.399000 5 C s
43 4.767975 2 C s 323 -3.972317 12 H s
104 -3.777820 4 C pz 363 3.425386 16 H s
219 3.355041 8 C py 74 3.217392 3 C py
277 2.869710 10 C py 131 2.681850 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395880D-01
MO Center= -6.0D-02, -8.6D-01, 6.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.230378 16 H s 277 3.948978 10 C py
373 -3.457133 17 H s 275 2.949528 10 C s
43 -2.491908 2 C s 305 -2.467307 11 C px
306 2.326491 11 C py 72 2.218775 3 C s
162 2.096043 6 C pz 130 -1.971194 5 C s
Vector 68 Occ=0.000000D+00 E= 1.405803D-01
MO Center= -5.4D-01, -5.0D-01, 4.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.715627 3 C s 43 -13.200280 2 C s
159 11.803459 6 C s 101 -7.373097 4 C s
74 6.712855 3 C py 130 -6.377873 5 C s
75 5.550444 3 C pz 46 5.293384 2 C pz
161 4.312632 6 C py 220 4.245845 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.454782D-01
MO Center= -5.1D-01, 3.2D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.034004 2 C s 159 -10.459653 6 C s
132 -8.334004 5 C py 73 7.818117 3 C px
104 -7.560061 4 C pz 75 -7.265177 3 C pz
130 -7.160811 5 C s 46 -6.818190 2 C pz
323 6.125791 12 H s 393 -6.099275 19 H s
Vector 70 Occ=0.000000D+00 E= 1.492096D-01
MO Center= -2.9D-01, 2.1D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.797522 3 C s 130 -6.872876 5 C s
104 -5.652497 4 C pz 275 -5.059530 10 C s
323 4.939306 12 H s 103 -4.564395 4 C py
101 -4.478763 4 C s 102 4.301885 4 C px
159 4.312959 6 C s 393 -3.842492 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504397D-01
MO Center= 4.8D-01, 1.3D+00, -4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.485538 2 C s 159 -9.664894 6 C s
103 8.979705 4 C py 333 -8.728228 13 H s
132 -8.654485 5 C py 75 -7.935186 3 C pz
101 7.658766 4 C s 130 -6.561312 5 C s
102 5.839099 4 C px 343 5.690595 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601114D-01
MO Center= 4.2D-02, 5.3D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.334904 14 H s 132 -7.208914 5 C py
72 -6.427172 3 C s 162 -5.784065 6 C pz
133 5.597149 5 C pz 220 4.440322 8 C pz
103 4.410638 4 C py 43 3.775701 2 C s
333 -3.776380 13 H s 159 -3.139874 6 C s
Vector 73 Occ=0.000000D+00 E= 1.639404D-01
MO Center= 5.1D-01, 5.3D-03, 7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.131249 3 C s 43 -17.724949 2 C s
159 14.926498 6 C s 101 -11.554606 4 C s
130 -10.347056 5 C s 75 10.023018 3 C pz
74 6.321291 3 C py 133 4.601626 5 C pz
219 4.345720 8 C py 161 4.013279 6 C py
Vector 74 Occ=0.000000D+00 E= 1.642134D-01
MO Center= -4.9D-01, -1.3D+00, 5.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.804671 3 C s 130 -23.111237 5 C s
104 -10.744632 4 C pz 393 -9.643626 19 H s
101 -8.798420 4 C s 74 8.586620 3 C py
102 7.335675 4 C px 159 6.166626 6 C s
43 -6.121954 2 C s 307 6.091377 11 C pz
Vector 75 Occ=0.000000D+00 E= 1.708639D-01
MO Center= 3.6D-01, -5.7D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.536038 3 C s 103 5.200024 4 C py
130 -4.655222 5 C s 43 -4.544224 2 C s
333 -4.393392 13 H s 306 3.894577 11 C py
343 3.542165 14 H s 307 3.333363 11 C pz
132 -3.126068 5 C py 45 2.936023 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809168D-01
MO Center= -4.4D-01, 5.5D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.047227 2 C s 130 -9.625192 5 C s
72 6.983618 3 C s 75 -6.704615 3 C pz
133 -6.155507 5 C pz 102 6.035639 4 C px
333 5.716209 13 H s 104 -5.086605 4 C pz
159 -5.098621 6 C s 103 -4.817363 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824730D-01
MO Center= 5.1D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.446806 5 C s 43 -18.249072 2 C s
104 14.818036 4 C pz 72 -13.770205 3 C s
75 11.999628 3 C pz 159 9.802669 6 C s
132 8.430082 5 C py 73 -7.743647 3 C px
102 -7.521403 4 C px 131 -6.439092 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928075D-01
MO Center= 1.8D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.832093 2 C s 72 -16.984693 3 C s
159 -15.138145 6 C s 101 9.016799 4 C s
46 -6.025551 2 C pz 73 5.429770 3 C px
131 5.066379 5 C px 104 -4.628746 4 C pz
74 -4.533612 3 C py 130 4.231211 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977732D-01
MO Center= -8.5D-02, -1.4D-02, 9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.665379 2 C s 159 -10.684923 6 C s
75 -10.609743 3 C pz 73 10.138667 3 C px
130 -9.920166 5 C s 161 -8.043751 6 C py
131 7.448608 5 C px 306 -6.636131 11 C py
133 -6.432540 5 C pz 104 -5.560001 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024834D-01
MO Center= 2.5D-01, 9.1D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.661481 3 C s 130 -37.884825 5 C s
104 -17.125186 4 C pz 101 -13.915602 4 C s
74 11.149023 3 C py 102 9.995563 4 C px
159 9.703163 6 C s 43 -7.667820 2 C s
161 6.642926 6 C py 75 -5.923912 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072741D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.396124 3 C s 130 -31.504514 5 C s
133 -14.380332 5 C pz 219 13.539303 8 C py
75 -12.717927 3 C pz 74 12.587794 3 C py
162 10.502382 6 C pz 104 -10.339137 4 C pz
101 -9.880932 4 C s 275 9.341093 10 C s
Vector 82 Occ=0.000000D+00 E= 2.240917D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.211086 2 C s 159 -16.352472 6 C s
72 -11.721937 3 C s 132 -10.022048 5 C py
219 -8.598430 8 C py 104 -8.432135 4 C pz
46 -7.585498 2 C pz 162 6.181634 6 C pz
101 6.019986 4 C s 102 5.755505 4 C px
Vector 83 Occ=0.000000D+00 E= 2.349713D-01
MO Center= 4.3D-01, -4.3D-01, 4.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.183264 3 C s 219 -12.639518 8 C py
275 -11.548468 10 C s 130 -8.956711 5 C s
73 6.993707 3 C px 220 -5.810274 8 C pz
104 -4.997761 4 C pz 75 -4.828172 3 C pz
213 4.405903 8 C s 217 4.312750 8 C s
Vector 84 Occ=0.000000D+00 E= 2.410358D-01
MO Center= 3.5D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.086206 5 C s 72 47.624453 3 C s
104 -26.250778 4 C pz 75 -24.036089 3 C pz
43 18.766176 2 C s 102 18.412920 4 C px
133 -15.675441 5 C pz 132 -14.046388 5 C py
73 12.683514 3 C px 103 11.444521 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461388D-01
MO Center= 5.9D-02, -8.3D-02, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.166762 3 C s 101 -14.400600 4 C s
130 -14.373490 5 C s 159 13.303694 6 C s
43 -12.316577 2 C s 275 11.135969 10 C s
74 9.815095 3 C py 219 8.480954 8 C py
75 7.565833 3 C pz 104 -7.243571 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519671D-01
MO Center= 4.7D-01, -6.6D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.221303 5 C s 72 -21.983056 3 C s
104 12.268204 4 C pz 75 11.744930 3 C pz
132 10.922013 5 C py 73 -10.763857 3 C px
219 10.149003 8 C py 43 -9.897694 2 C s
306 -6.909268 11 C py 133 6.839340 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.577054D-01
MO Center= 2.3D-01, 2.6D-01, 7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.269451 3 C s 130 -18.962679 5 C s
104 -11.844982 4 C pz 219 10.636611 8 C py
306 -8.466436 11 C py 101 -7.731342 4 C s
74 7.549250 3 C py 393 -5.890222 19 H s
102 4.861467 4 C px 275 4.750459 10 C s
Vector 88 Occ=0.000000D+00 E= 2.616861D-01
MO Center= 1.6D-01, 6.7D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.527635 2 C s 72 -44.225496 3 C s
159 -41.303931 6 C s 101 25.895291 4 C s
75 -20.820810 3 C pz 74 -16.241051 3 C py
161 -15.075393 6 C py 73 12.787387 3 C px
162 -10.626249 6 C pz 130 10.489687 5 C s
Vector 89 Occ=0.000000D+00 E= 2.670949D-01
MO Center= -3.4D-01, 1.1D-01, 5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 55.706271 2 C s 159 -38.067536 6 C s
72 -24.906207 3 C s 75 -24.712884 3 C pz
101 21.817034 4 C s 132 -18.118361 5 C py
73 14.504245 3 C px 275 10.810256 10 C s
104 -9.604630 4 C pz 74 -9.065728 3 C py
Vector 90 Occ=0.000000D+00 E= 2.722626D-01
MO Center= -3.0D-01, 5.5D-01, 7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.498356 3 C s 130 -15.003147 5 C s
43 -11.417174 2 C s 159 8.104393 6 C s
101 -7.960473 4 C s 275 7.553735 10 C s
162 7.171283 6 C pz 133 -7.076394 5 C pz
307 7.083783 11 C pz 74 5.779822 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771397D-01
MO Center= 7.6D-01, 7.7D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.807536 2 C s 159 -29.769283 6 C s
75 -23.139249 3 C pz 133 -16.422074 5 C pz
73 14.159138 3 C px 101 13.589890 4 C s
130 -13.581762 5 C s 104 -11.810844 4 C pz
131 10.238314 5 C px 161 -8.831080 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872163D-01
MO Center= -2.2D-02, -3.0D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.034995 3 C s 130 -25.282041 5 C s
275 -17.653592 10 C s 104 -14.157080 4 C pz
219 -10.093359 8 C py 102 8.933947 4 C px
132 -8.171765 5 C py 75 -7.327053 3 C pz
133 -6.483690 5 C pz 307 6.298209 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901767D-01
MO Center= -1.7D-01, 3.6D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.063928 2 C s 130 -19.349004 5 C s
75 -15.046953 3 C pz 72 13.555893 3 C s
275 -13.316430 10 C s 132 -12.308081 5 C py
104 -11.895822 4 C pz 159 -10.524901 6 C s
73 9.261885 3 C px 102 7.510809 4 C px
Vector 94 Occ=0.000000D+00 E= 2.934948D-01
MO Center= 6.1D-03, 7.6D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.218654 3 C pz 219 -10.213793 8 C py
307 10.259466 11 C pz 220 -10.199103 8 C pz
72 9.961819 3 C s 130 -8.355906 5 C s
133 -7.473130 5 C pz 73 5.910711 3 C px
162 5.935860 6 C pz 104 -5.515479 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045495D-01
MO Center= -4.2D-02, 6.4D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.308662 5 C s 43 -28.516402 2 C s
72 -26.575226 3 C s 104 25.653662 4 C pz
75 22.804381 3 C pz 132 21.405769 5 C py
159 16.765246 6 C s 102 -16.347082 4 C px
73 -13.647698 3 C px 46 9.612026 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135445D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.198765 3 C s 130 -12.151898 5 C s
43 -11.734588 2 C s 159 9.924089 6 C s
101 -8.368637 4 C s 74 7.218425 3 C py
275 5.613574 10 C s 161 4.933490 6 C py
160 -3.754783 6 C px 213 -3.696640 8 C s
Vector 97 Occ=0.000000D+00 E= 3.230510D-01
MO Center= -5.1D-02, -4.5D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.903176 3 C s 130 -32.427092 5 C s
43 -21.654350 2 C s 159 20.152461 6 C s
101 -17.471808 4 C s 104 -14.657615 4 C pz
74 13.357701 3 C py 161 9.858165 6 C py
102 9.334692 4 C px 219 -6.558872 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290511D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.578223 3 C s 130 -32.116460 5 C s
43 17.450552 2 C s 104 -15.650259 4 C pz
75 -13.360988 3 C pz 133 -13.403216 5 C pz
74 12.585163 3 C py 102 9.851351 4 C px
73 8.211219 3 C px 188 8.020796 7 O s
Vector 99 Occ=0.000000D+00 E= 3.388725D-01
MO Center= 4.0D-01, -1.1D-02, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.940690 5 C s 72 -7.943218 3 C s
246 -5.998624 9 O s 132 5.801197 5 C py
161 -5.736192 6 C py 104 5.576260 4 C pz
343 -5.379716 14 H s 101 5.218661 4 C s
219 5.163826 8 C py 126 5.080975 5 C s
Vector 100 Occ=0.000000D+00 E= 3.485829D-01
MO Center= 4.4D-01, -3.7D-01, -7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.339794 2 C s 159 -17.065452 6 C s
72 -16.775974 3 C s 74 -13.585718 3 C py
219 -11.655254 8 C py 101 10.523626 4 C s
132 -10.548486 5 C py 306 9.685808 11 C py
75 -6.263854 3 C pz 103 5.695205 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575078D-01
MO Center= 6.0D-01, -2.4D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.326321 2 C s 72 -19.231934 3 C s
159 -17.269025 6 C s 103 -11.743807 4 C py
75 -11.404524 3 C pz 101 10.209729 4 C s
161 -10.053148 6 C py 246 -8.357067 9 O s
393 -7.604950 19 H s 73 7.349701 3 C px
Vector 102 Occ=0.000000D+00 E= 3.595679D-01
MO Center= -4.3D-01, 9.3D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.291569 3 C s 130 -23.124855 5 C s
159 22.010831 6 C s 43 -19.349785 2 C s
74 18.313688 3 C py 101 -16.190165 4 C s
306 -10.105003 11 C py 104 -8.298963 4 C pz
275 7.862737 10 C s 46 6.288325 2 C pz
Vector 103 Occ=0.000000D+00 E= 3.634132D-01
MO Center= 1.3D-01, -1.7D-02, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.424248 2 C s 130 -12.160385 5 C s
104 -9.569601 4 C pz 159 -8.129884 6 C s
132 -8.005194 5 C py 75 -7.684549 3 C pz
102 6.247751 4 C px 72 5.352875 3 C s
103 5.250108 4 C py 188 -4.706725 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662695D-01
MO Center= -4.9D-02, 1.7D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.557193 2 C s 159 -20.273870 6 C s
75 -12.313598 3 C pz 162 -9.791671 6 C pz
104 -9.388696 4 C pz 72 -9.083410 3 C s
101 8.137746 4 C s 130 -7.948853 5 C s
161 -7.814376 6 C py 73 7.745817 3 C px
Vector 105 Occ=0.000000D+00 E= 3.810121D-01
MO Center= 9.8D-02, 1.1D-01, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.952992 5 C s 72 21.621036 3 C s
43 10.619467 2 C s 104 -8.995186 4 C pz
132 -8.261124 5 C py 74 7.793197 3 C py
75 -7.624198 3 C pz 188 7.195838 7 O s
102 6.006733 4 C px 14 -5.946906 1 O s
Vector 106 Occ=0.000000D+00 E= 3.864442D-01
MO Center= -2.8D-01, 2.4D-01, 7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.988701 3 C s 130 -10.548792 5 C s
104 -5.636662 4 C pz 68 4.874907 3 C s
103 4.095562 4 C py 75 -3.696085 3 C pz
102 3.546021 4 C px 300 -3.388834 11 C s
275 -3.021173 10 C s 97 2.935455 4 C s
Vector 107 Occ=0.000000D+00 E= 3.926026D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.752527 3 C s 159 23.309615 6 C s
43 -22.980585 2 C s 101 -16.167641 4 C s
130 -14.508593 5 C s 74 13.556831 3 C py
275 9.433028 10 C s 219 9.361990 8 C py
75 8.465327 3 C pz 306 -6.972752 11 C py
Vector 108 Occ=0.000000D+00 E= 4.290756D-01
MO Center= -2.3D-01, -5.4D-01, -5.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.932818 5 C s 72 -12.127520 3 C s
75 11.956793 3 C pz 43 -10.761357 2 C s
104 8.222280 4 C pz 159 8.174777 6 C s
73 -7.320218 3 C px 133 6.645941 5 C pz
300 6.258388 11 C s 102 -5.375579 4 C px
Vector 109 Occ=0.000000D+00 E= 4.384526D-01
MO Center= -2.5D-02, -7.9D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.881268 2 C s 159 -7.897561 6 C s
72 -6.640960 3 C s 75 -4.712909 3 C pz
306 -4.729679 11 C py 39 -4.617761 2 C s
300 4.548308 11 C s 219 3.772344 8 C py
188 3.694340 7 O s 101 3.487857 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479880D-01
MO Center= 3.1D-01, -2.1D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.912130 2 C s 159 -28.081003 6 C s
75 -20.825259 3 C pz 101 15.137077 4 C s
72 -13.518750 3 C s 73 12.343144 3 C px
74 -10.228309 3 C py 188 8.803578 7 O s
132 -8.672454 5 C py 133 -8.301069 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606120D-01
MO Center= 4.6D-02, 1.2D+00, 2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.025254 5 C s 72 -11.718311 3 C s
75 7.685663 3 C pz 104 5.820671 4 C pz
43 -4.761469 2 C s 132 4.759143 5 C py
213 4.651480 8 C s 73 -4.620069 3 C px
14 -4.445858 1 O s 219 -4.218381 8 C py
Vector 112 Occ=0.000000D+00 E= 4.662114D-01
MO Center= 7.7D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.366552 2 C s 300 6.858884 11 C s
159 -6.051034 6 C s 188 5.400396 7 O s
155 -5.339809 6 C s 97 -4.544116 4 C s
162 4.546205 6 C pz 213 -4.056074 8 C s
130 -3.345540 5 C s 75 -3.197092 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802545D-01
MO Center= -5.1D-01, 9.8D-01, 7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.907545 3 C s 43 -15.805950 2 C s
159 13.107356 6 C s 130 -10.637531 5 C s
39 -7.471220 2 C s 101 -7.201162 4 C s
14 5.433246 1 O s 126 5.328392 5 C s
74 5.043109 3 C py 188 -4.991174 7 O s
Vector 114 Occ=0.000000D+00 E= 4.842260D-01
MO Center= 1.3D-01, 6.1D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.528415 2 C s 219 -4.265054 8 C py
300 4.204662 11 C s 126 4.067917 5 C s
97 -3.980391 4 C s 75 -3.956137 3 C pz
159 -3.595916 6 C s 271 -3.334033 10 C s
101 3.080227 4 C s 275 -3.092748 10 C s
Vector 115 Occ=0.000000D+00 E= 5.044456D-01
MO Center= -2.3D-01, 9.7D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.602392 4 C s 75 12.451467 3 C pz
130 12.034728 5 C s 43 -9.768344 2 C s
126 -8.239531 5 C s 159 8.194973 6 C s
73 -7.890307 3 C px 132 7.302901 5 C py
300 6.988121 11 C s 72 -6.005352 3 C s
center of mass
--------------
x = 0.06376784 y = 0.06879580 z = 0.08846579
moments of inertia (a.u.)
------------------
2948.883153204506 383.947398711607 677.627647693666
383.947398711607 1630.497734145030 -892.137202701883
677.627647693666 -892.137202701883 2143.786060585942
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.628561 -2.725721 -2.725721 6.080004
1 0 1 0 -0.866138 -0.662987 -0.662987 0.459836
1 0 0 1 -1.521904 -1.919028 -1.919028 2.316151
2 2 0 0 -47.744175 -136.479008 -136.479008 225.213840
2 1 1 0 5.507125 98.828580 98.828580 -192.150034
2 1 0 1 -1.855864 181.380945 181.380945 -364.617754
2 0 2 0 -51.897894 -500.129258 -500.129258 948.360622
2 0 1 1 -6.289859 -239.102535 -239.102535 471.915212
2 0 0 2 -46.121534 -355.158096 -355.158096 664.194658
NWChem DFT Gradient Module
--------------------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000011 0.000004 0.000006
2 C -2.313534 2.941534 4.270311 0.000017 -0.000018 0.000008
3 C -0.986322 1.897836 2.057269 -0.000148 0.000006 -0.000098
4 C 0.161134 3.479622 0.280951 -0.000024 0.000022 -0.000031
5 C 1.400201 2.419840 -1.754051 0.000092 -0.000009 0.000075
6 C 1.532425 -0.200141 -2.075750 -0.000627 0.000014 -0.000377
7 O 2.849742 -1.230127 -4.046441 0.000027 0.000014 -0.000013
8 C 0.341014 -1.809811 -0.329742 0.001811 -0.000025 0.000395
9 O 0.337225 -4.385569 -0.381945 -0.003156 0.000043 -0.000378
10 C 0.476590 -5.747223 -2.716777 0.001516 -0.000030 0.000110
11 C -0.884758 -0.711198 1.721307 0.000454 -0.000022 0.000287
12 H -3.142441 1.504619 5.548344 -0.000016 0.000008 -0.000004
13 H 0.071792 5.503131 0.532168 -0.000015 -0.000001 -0.000001
14 H 2.325477 3.617924 -3.134571 0.000028 -0.000009 0.000009
15 H 3.538453 0.105941 -5.069475 -0.000077 0.000006 -0.000043
16 H 0.028978 -7.689715 -2.224926 0.000221 -0.000037 0.000054
17 H 2.350210 -5.648455 -3.547877 -0.000060 0.000177 -0.000109
18 H -0.915960 -5.042709 -4.063336 -0.000128 -0.000144 0.000061
19 H -1.776154 -1.964251 3.069845 0.000073 -0.000000 0.000047
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.25 |
----------------------------------------
| WALL | 0.01 | 15.37 |
----------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 50 -535.49141589 -1.7D-06 0.00081 0.00013 0.00317 0.01193 2912.7
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 1.21163 0.00000
2 Stretch 2 3 1.47301 0.00000
3 Stretch 2 12 1.10814 0.00000
4 Stretch 3 4 1.39747 -0.00000
5 Stretch 3 11 1.39308 -0.00000
6 Stretch 4 5 1.37989 -0.00000
7 Stretch 4 13 1.08005 -0.00000
8 Stretch 5 6 1.39860 0.00000
9 Stretch 5 14 1.08415 0.00000
10 Stretch 6 7 1.36768 0.00001
11 Stretch 6 8 1.40596 0.00000
12 Stretch 7 15 0.96217 0.00000
13 Stretch 8 9 1.36331 -0.00000
14 Stretch 8 11 1.39167 0.00001
15 Stretch 9 10 1.43220 -0.00000
16 Stretch 10 16 1.08650 -0.00000
17 Stretch 10 17 1.08590 -0.00000
18 Stretch 10 18 1.09077 -0.00000
19 Stretch 11 19 1.08233 -0.00000
20 Bend 1 2 3 124.99526 -0.00000
21 Bend 1 2 12 120.38047 -0.00000
22 Bend 2 3 4 121.15503 0.00000
23 Bend 2 3 11 119.43639 -0.00000
24 Bend 3 2 12 114.62427 0.00001
25 Bend 3 4 5 119.20667 -0.00001
26 Bend 3 4 13 119.47393 -0.00000
27 Bend 3 11 8 122.10862 0.00001
28 Bend 3 11 19 120.41237 -0.00000
29 Bend 4 3 11 119.40764 0.00000
30 Bend 4 5 6 121.44272 0.00001
31 Bend 4 5 14 120.18540 0.00000
32 Bend 5 4 13 121.31828 0.00001
33 Bend 5 6 7 120.88805 -0.00002
34 Bend 5 6 8 119.87808 -0.00000
35 Bend 6 5 14 118.36515 -0.00001
36 Bend 6 7 15 109.22268 -0.00001
37 Bend 6 8 9 126.37494 0.00006
38 Bend 6 8 11 117.93324 -0.00001
39 Bend 7 6 8 119.22227 0.00002
40 Bend 8 9 10 121.35990 0.00007
41 Bend 8 11 19 117.47888 -0.00000
42 Bend 9 8 11 115.64372 -0.00005
43 Bend 9 10 16 104.95739 -0.00002
44 Bend 9 10 17 111.85108 -0.00000
45 Bend 9 10 18 110.90520 0.00002
46 Bend 16 10 17 109.97506 -0.00000
47 Bend 16 10 18 109.42514 0.00001
48 Bend 17 10 18 109.62167 -0.00001
49 Torsion 1 2 3 4 0.14796 0.00000
50 Torsion 1 2 3 11 -179.49663 -0.00001
51 Torsion 2 3 4 5 179.52804 -0.00001
52 Torsion 2 3 4 13 -0.09247 -0.00001
53 Torsion 2 3 11 8 -179.97672 -0.00000
54 Torsion 2 3 11 19 0.15522 -0.00000
55 Torsion 3 4 5 6 -0.01753 0.00002
56 Torsion 3 4 5 14 -179.05765 -0.00001
57 Torsion 3 11 8 6 0.91231 0.00000
58 Torsion 3 11 8 9 178.55203 0.00007
59 Torsion 4 3 2 12 -179.82537 0.00000
60 Torsion 4 3 11 8 0.37242 -0.00002
61 Torsion 4 3 11 19 -179.49564 -0.00002
62 Torsion 4 5 6 7 -177.42272 -0.00006
63 Torsion 4 5 6 8 1.32849 -0.00004
64 Torsion 5 4 3 11 -0.82728 0.00001
65 Torsion 5 6 7 15 -1.60475 -0.00003
66 Torsion 5 6 8 9 -179.09618 -0.00005
67 Torsion 5 6 8 11 -1.73910 0.00003
68 Torsion 6 5 4 13 179.59574 0.00002
69 Torsion 6 8 9 10 -30.26129 0.00081
70 Torsion 6 8 11 19 -179.21595 -0.00000
71 Torsion 7 6 5 14 1.63434 -0.00003
72 Torsion 7 6 8 9 -0.32414 -0.00003
73 Torsion 7 6 8 11 177.03295 0.00005
74 Torsion 8 6 5 14 -179.61445 -0.00001
75 Torsion 8 6 7 15 179.63596 -0.00005
76 Torsion 8 9 10 16 -168.02904 -0.00023
77 Torsion 8 9 10 17 72.75574 -0.00022
78 Torsion 8 9 10 18 -49.95974 -0.00022
79 Torsion 9 8 11 19 -1.57623 0.00007
80 Torsion 10 9 8 11 152.32879 0.00074
81 Torsion 11 3 2 12 0.53005 -0.00002
82 Torsion 11 3 4 13 179.55222 0.00001
83 Torsion 13 4 5 14 0.55562 -0.00001
---------------------------------------------------------------
Failed to converge in maximum number of steps or available time
---------------------------------------------------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 50 -535.49141589 -1.7D-06 0.00081 0.00013 0.00317 0.01193 2912.7
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 1.21163 0.00000
2 Stretch 2 3 1.47301 0.00000
3 Stretch 2 12 1.10814 0.00000
4 Stretch 3 4 1.39747 -0.00000
5 Stretch 3 11 1.39308 -0.00000
6 Stretch 4 5 1.37989 -0.00000
7 Stretch 4 13 1.08005 -0.00000
8 Stretch 5 6 1.39860 0.00000
9 Stretch 5 14 1.08415 0.00000
10 Stretch 6 7 1.36768 0.00001
11 Stretch 6 8 1.40596 0.00000
12 Stretch 7 15 0.96217 0.00000
13 Stretch 8 9 1.36331 -0.00000
14 Stretch 8 11 1.39167 0.00001
15 Stretch 9 10 1.43220 -0.00000
16 Stretch 10 16 1.08650 -0.00000
17 Stretch 10 17 1.08590 -0.00000
18 Stretch 10 18 1.09077 -0.00000
19 Stretch 11 19 1.08233 -0.00000
20 Bend 1 2 3 124.99526 -0.00000
21 Bend 1 2 12 120.38047 -0.00000
22 Bend 2 3 4 121.15503 0.00000
23 Bend 2 3 11 119.43639 -0.00000
24 Bend 3 2 12 114.62427 0.00001
25 Bend 3 4 5 119.20667 -0.00001
26 Bend 3 4 13 119.47393 -0.00000
27 Bend 3 11 8 122.10862 0.00001
28 Bend 3 11 19 120.41237 -0.00000
29 Bend 4 3 11 119.40764 0.00000
30 Bend 4 5 6 121.44272 0.00001
31 Bend 4 5 14 120.18540 0.00000
32 Bend 5 4 13 121.31828 0.00001
33 Bend 5 6 7 120.88805 -0.00002
34 Bend 5 6 8 119.87808 -0.00000
35 Bend 6 5 14 118.36515 -0.00001
36 Bend 6 7 15 109.22268 -0.00001
37 Bend 6 8 9 126.37494 0.00006
38 Bend 6 8 11 117.93324 -0.00001
39 Bend 7 6 8 119.22227 0.00002
40 Bend 8 9 10 121.35990 0.00007
41 Bend 8 11 19 117.47888 -0.00000
42 Bend 9 8 11 115.64372 -0.00005
43 Bend 9 10 16 104.95739 -0.00002
44 Bend 9 10 17 111.85108 -0.00000
45 Bend 9 10 18 110.90520 0.00002
46 Bend 16 10 17 109.97506 -0.00000
47 Bend 16 10 18 109.42514 0.00001
48 Bend 17 10 18 109.62167 -0.00001
49 Torsion 1 2 3 4 0.14796 0.00000
50 Torsion 1 2 3 11 -179.49663 -0.00001
51 Torsion 2 3 4 5 179.52804 -0.00001
52 Torsion 2 3 4 13 -0.09247 -0.00001
53 Torsion 2 3 11 8 -179.97672 -0.00000
54 Torsion 2 3 11 19 0.15522 -0.00000
55 Torsion 3 4 5 6 -0.01753 0.00002
56 Torsion 3 4 5 14 -179.05765 -0.00001
57 Torsion 3 11 8 6 0.91231 0.00000
58 Torsion 3 11 8 9 178.55203 0.00007
59 Torsion 4 3 2 12 -179.82537 0.00000
60 Torsion 4 3 11 8 0.37242 -0.00002
61 Torsion 4 3 11 19 -179.49564 -0.00002
62 Torsion 4 5 6 7 -177.42272 -0.00006
63 Torsion 4 5 6 8 1.32849 -0.00004
64 Torsion 5 4 3 11 -0.82728 0.00001
65 Torsion 5 6 7 15 -1.60475 -0.00003
66 Torsion 5 6 8 9 -179.09618 -0.00005
67 Torsion 5 6 8 11 -1.73910 0.00003
68 Torsion 6 5 4 13 179.59574 0.00002
69 Torsion 6 8 9 10 -30.26129 0.00081
70 Torsion 6 8 11 19 -179.21595 -0.00000
71 Torsion 7 6 5 14 1.63434 -0.00003
72 Torsion 7 6 8 9 -0.32414 -0.00003
73 Torsion 7 6 8 11 177.03295 0.00005
74 Torsion 8 6 5 14 -179.61445 -0.00001
75 Torsion 8 6 7 15 179.63596 -0.00005
76 Torsion 8 9 10 16 -168.02904 -0.00023
77 Torsion 8 9 10 17 72.75574 -0.00022
78 Torsion 8 9 10 18 -49.95974 -0.00022
79 Torsion 9 8 11 19 -1.57623 0.00007
80 Torsion 10 9 8 11 152.32879 0.00074
81 Torsion 11 3 2 12 0.53005 -0.00002
82 Torsion 11 3 4 13 179.55222 0.00001
83 Torsion 13 4 5 14 0.55562 -0.00001
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 -1.33991531 2.73691594 2.50776840
2 C 6.0000 -1.22426960 1.55659302 2.25975142
3 C 6.0000 -0.52193922 1.00429139 1.08866019
4 C 6.0000 0.08526845 1.84133671 0.14867278
5 C 6.0000 0.74095463 1.28052431 -0.92820391
6 C 6.0000 0.81092419 -0.10591004 -1.09843987
7 O 8.0000 1.50801852 -0.65095542 -2.14128458
8 C 6.0000 0.18045688 -0.95771055 -0.17449188
9 O 8.0000 0.17845182 -2.32074348 -0.20211645
10 C 6.0000 0.25220054 -3.04129982 -1.43765658
11 C 6.0000 -0.46819368 -0.37634985 0.91087626
12 H 1.0000 -1.66290850 0.79621031 2.93605740
13 H 1.0000 0.03799045 2.91213171 0.28161095
14 H 1.0000 1.23058965 1.91452290 -1.65874349
15 H 1.0000 1.87246857 0.05606178 -2.68265102
16 H 1.0000 0.01533431 -4.06922201 -1.17738030
17 H 1.0000 1.24367757 -2.98903376 -1.87745579
18 H 1.0000 -0.48470535 -2.66848664 -2.15022486
19 H 1.0000 -0.93990042 -1.03943686 1.62449222
Atomic Mass
-----------
O 15.994910
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 581.3893942946
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.0800038192 0.4598360580 2.3161510691
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 1.21163 -0.01281
2 Stretch 2 3 1.47301 -0.00366
3 Stretch 2 12 1.10814 0.00500
4 Stretch 3 4 1.39747 0.00317
5 Stretch 3 11 1.39308 -0.00336
6 Stretch 4 5 1.37989 -0.01414
7 Stretch 4 13 1.08005 -0.00846
8 Stretch 5 6 1.39860 -0.00317
9 Stretch 5 14 1.08415 -0.00079
10 Stretch 6 7 1.36768 0.00051
11 Stretch 6 8 1.40596 0.00396
12 Stretch 7 15 0.96217 -0.00906
13 Stretch 8 9 1.36331 -0.00602
14 Stretch 8 11 1.39167 -0.01111
15 Stretch 9 10 1.43220 0.01125
16 Stretch 10 16 1.08650 -0.00788
17 Stretch 10 17 1.08590 -0.00860
18 Stretch 10 18 1.09077 -0.00384
19 Stretch 11 19 1.08233 -0.00503
20 Bend 1 2 3 124.99526 3.04763
21 Bend 1 2 12 120.38047 -1.02831
22 Bend 2 3 4 121.15503 1.14651
23 Bend 2 3 11 119.43639 -0.19729
24 Bend 3 2 12 114.62427 -2.01933
25 Bend 3 4 5 119.20667 -0.49785
26 Bend 3 4 13 119.47393 -0.92093
27 Bend 3 11 8 122.10862 1.61695
28 Bend 3 11 19 120.41237 -0.19878
29 Bend 4 3 11 119.40764 -0.95016
30 Bend 4 5 6 121.44272 1.36825
31 Bend 4 5 14 120.18540 1.40662
32 Bend 5 4 13 121.31828 1.41779
33 Bend 5 6 7 120.88805 2.92281
34 Bend 5 6 8 119.87808 -0.66819
35 Bend 6 5 14 118.36515 -2.78160
36 Bend 6 7 15 109.22268 -0.14779
37 Bend 6 8 9 126.37494 -2.03159
38 Bend 6 8 11 117.93324 -0.89086
39 Bend 7 6 8 119.22227 -2.26604
40 Bend 8 9 10 121.35990 3.19451
41 Bend 8 11 19 117.47888 -1.41816
42 Bend 9 8 11 115.64372 2.87436
43 Bend 9 10 16 104.95739 -2.62479
44 Bend 9 10 17 111.85108 0.71951
45 Bend 9 10 18 110.90520 -0.56439
46 Bend 16 10 17 109.97506 2.78948
47 Bend 16 10 18 109.42514 2.41160
48 Bend 17 10 18 109.62167 -2.54455
49 Torsion 1 2 3 4 0.14796 0.00110
50 Torsion 1 2 3 11 -179.49663 0.36855
51 Torsion 2 3 4 5 179.52804 -0.24654
52 Torsion 2 3 4 13 -0.09247 0.00257
53 Torsion 2 3 11 8 -179.97672 0.06745
54 Torsion 2 3 11 19 0.15522 0.06546
55 Torsion 3 4 5 6 -0.01753 -0.22328
56 Torsion 3 4 5 14 -179.05765 0.72590
57 Torsion 3 11 8 6 0.91231 0.58432
58 Torsion 3 11 8 9 178.55203 -1.74823
59 Torsion 4 3 2 12 -179.82537 0.01286
60 Torsion 4 3 11 8 0.37242 0.42867
61 Torsion 4 3 11 19 -179.49564 0.42667
62 Torsion 4 5 6 7 -177.42272 2.35292
63 Torsion 4 5 6 8 1.32849 1.25778
64 Torsion 5 4 3 11 -0.82728 -0.61398
65 Torsion 5 6 7 15 -1.60475 -0.07506
66 Torsion 5 6 8 9 -179.09618 1.20632
67 Torsion 5 6 8 11 -1.73910 -1.40397
68 Torsion 6 5 4 13 179.59574 -0.48028
69 Torsion 6 8 9 10 -30.26129 -27.63552
70 Torsion 6 8 11 19 -179.21595 0.58773
71 Torsion 7 6 5 14 1.63434 1.42094
72 Torsion 7 6 8 9 -0.32414 0.13751
73 Torsion 7 6 8 11 177.03295 -2.47278
74 Torsion 8 6 5 14 -179.61445 0.32580
75 Torsion 8 6 7 15 179.63596 1.01048
76 Torsion 8 9 10 16 -168.02904 8.83229
77 Torsion 8 9 10 17 72.75574 6.66689
78 Torsion 8 9 10 18 -49.95974 9.87211
79 Torsion 9 8 11 19 -1.57623 -1.74482
80 Torsion 10 9 8 11 152.32879 -25.07644
81 Torsion 11 3 2 12 0.53005 0.38031
82 Torsion 11 3 4 13 179.55222 -0.36487
83 Torsion 13 4 5 14 0.55562 0.46891
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 O | 2.28965 | 1.21163
3 C | 2 C | 2.78359 | 1.47301
4 C | 3 C | 2.64084 | 1.39747
5 C | 4 C | 2.60762 | 1.37989
6 C | 5 C | 2.64297 | 1.39860
7 O | 6 C | 2.58453 | 1.36768
8 C | 6 C | 2.65689 | 1.40596
9 O | 8 C | 2.57629 | 1.36331
10 C | 9 O | 2.70647 | 1.43220
11 C | 3 C | 2.63254 | 1.39308
11 C | 8 C | 2.62988 | 1.39167
12 H | 2 C | 2.09408 | 1.10814
13 H | 4 C | 2.04100 | 1.08005
14 H | 5 C | 2.04875 | 1.08415
15 H | 7 O | 1.81824 | 0.96217
16 H | 10 C | 2.05318 | 1.08650
17 H | 10 C | 2.05206 | 1.08590
18 H | 10 C | 2.06125 | 1.09077
19 H | 11 C | 2.04531 | 1.08233
------------------------------------------------------------------------------
number of included internuclear distances: 19
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 C | 3 C | 125.00
1 O | 2 C | 12 H | 120.38
3 C | 2 C | 12 H | 114.62
2 C | 3 C | 4 C | 121.16
2 C | 3 C | 11 C | 119.44
4 C | 3 C | 11 C | 119.41
3 C | 4 C | 5 C | 119.21
3 C | 4 C | 13 H | 119.47
5 C | 4 C | 13 H | 121.32
4 C | 5 C | 6 C | 121.44
4 C | 5 C | 14 H | 120.19
6 C | 5 C | 14 H | 118.37
5 C | 6 C | 7 O | 120.89
5 C | 6 C | 8 C | 119.88
7 O | 6 C | 8 C | 119.22
6 C | 7 O | 15 H | 109.22
6 C | 8 C | 9 O | 126.37
6 C | 8 C | 11 C | 117.93
9 O | 8 C | 11 C | 115.64
8 C | 9 O | 10 C | 121.36
9 O | 10 C | 16 H | 104.96
9 O | 10 C | 17 H | 111.85
9 O | 10 C | 18 H | 110.91
16 H | 10 C | 17 H | 109.98
16 H | 10 C | 18 H | 109.43
17 H | 10 C | 18 H | 109.62
3 C | 11 C | 8 C | 122.11
3 C | 11 C | 19 H | 120.41
8 C | 11 C | 19 H | 117.48
------------------------------------------------------------------------------
number of included internuclear angles: 29
==============================================================================
!! warning: dft optimize failed
Task times cpu: 2567.1s wall: 2891.3s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29820E-07
Largest S eigenvalue : 8.45579E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.30D-07 1.61D-06 3.55D-06 6.04D-06 8.46D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 2569.5
Time prior to 1st pass: 2569.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45700564
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -535.4914159159 -1.12D+03 1.36D-07 5.65D-09 2574.4
d= 0,ls=0.0,diis 2 -535.4914159156 3.59D-10 9.59D-08 9.47D-09 2579.4
Total DFT energy = -535.491415915570
One electron energy = -1881.112657994129
Coulomb energy = 836.470014221175
Exchange-Corr. energy = -72.238166437169
Nuclear repulsion energy = 581.389394294554
Numeric. integr. density = 79.999991251052
Total iterative time = 9.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.019337D+01
MO Center= -2.9D-01, 1.3D+00, 7.3D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.445399 3 C s 60 0.356682 3 C s
88 -0.345608 4 C s 89 -0.276818 4 C s
Vector 12 Occ=2.000000D+00 E=-1.097692D+00
MO Center= 1.2D+00, -6.7D-01, -1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.467286 7 O s 184 0.320120 7 O s
238 0.181892 9 O s 176 -0.158574 7 O s
Vector 13 Occ=2.000000D+00 E=-1.070921D+00
MO Center= 3.7D-01, -1.9D+00, -6.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.469980 9 O s 242 0.325579 9 O s
180 -0.200239 7 O s 184 -0.162810 7 O s
213 0.158522 8 C s 234 -0.158704 9 O s
Vector 14 Occ=2.000000D+00 E=-1.046829D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483219 1 O s 10 0.315296 1 O s
35 0.215139 2 C s 2 -0.164864 1 O s
Vector 15 Occ=2.000000D+00 E=-8.780912D-01
MO Center= 8.5D-02, 4.3D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.221779 3 C s 296 0.216769 11 C s
93 0.209670 4 C s 122 0.198431 5 C s
151 0.173798 6 C s 209 0.172616 8 C s
Vector 16 Occ=2.000000D+00 E=-7.804265D-01
MO Center= 1.7D-01, -3.4D-01, -2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.259780 8 C s 93 0.236816 4 C s
122 0.203508 5 C s 267 0.192270 10 C s
296 -0.178423 11 C s
Vector 17 Occ=2.000000D+00 E=-7.784150D-01
MO Center= 3.9D-02, 5.2D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.271083 3 C s 151 -0.250008 6 C s
122 -0.209536 5 C s 296 0.175034 11 C s
Vector 18 Occ=2.000000D+00 E=-7.111160D-01
MO Center= 3.1D-01, -1.5D+00, -9.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.332681 10 C s 93 -0.170120 4 C s
151 0.156705 6 C s
Vector 19 Occ=2.000000D+00 E=-6.672513D-01
MO Center= 7.0D-02, -7.6D-02, 1.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.218237 11 C s 35 0.201466 2 C s
151 0.174414 6 C s
Vector 20 Occ=2.000000D+00 E=-6.445913D-01
MO Center= 7.9D-02, 7.4D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.229572 4 C s 35 -0.188978 2 C s
122 -0.188146 5 C s
Vector 21 Occ=2.000000D+00 E=-5.805144D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.224033 2 C s 209 0.171931 8 C s
Vector 22 Occ=2.000000D+00 E=-5.746014D-01
MO Center= 6.8D-01, -4.5D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.194096 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.343096D-01
MO Center= -9.2D-02, 8.6D-02, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 -0.121558 9 O py 38 0.120297 2 C pz
321 0.111005 12 H s 96 -0.109487 4 C pz
Vector 24 Occ=2.000000D+00 E=-5.087993D-01
MO Center= -1.3D-02, -5.1D-01, 6.4D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.163296 9 O py
Vector 25 Occ=2.000000D+00 E=-4.911654D-01
MO Center= -7.9D-02, 5.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.192482 3 C s 130 -0.154817 5 C s
Vector 26 Occ=2.000000D+00 E=-4.815078D-01
MO Center= 3.5D-01, -2.1D+00, -9.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.181192 9 O px 268 0.180033 10 C px
243 0.156665 9 O px
Vector 27 Occ=2.000000D+00 E=-4.594929D-01
MO Center= -3.7D-02, 6.9D-01, 2.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.139246 6 C s 299 0.138034 11 C pz
Vector 28 Occ=2.000000D+00 E=-4.502220D-01
MO Center= -1.1D-01, 3.9D-01, 3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.127140 7 O py 8 0.119204 1 O py
298 0.119670 11 C py 10 0.115557 1 O s
391 -0.115463 19 H s
Vector 29 Occ=2.000000D+00 E=-4.449700D-01
MO Center= 4.9D-02, -7.3D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.139697 10 C py 268 0.127861 10 C px
Vector 30 Occ=2.000000D+00 E=-4.342965D-01
MO Center= 4.7D-01, -3.5D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.192378 7 O px 185 0.168197 7 O px
Vector 31 Occ=2.000000D+00 E=-4.216442D-01
MO Center= -7.9D-02, 1.2D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.190964 1 O py 72 -0.178282 3 C s
182 -0.163939 7 O py
Vector 32 Occ=2.000000D+00 E=-4.066054D-01
MO Center= -7.1D-01, 1.5D+00, 1.4D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.219198 1 O px 36 0.188368 2 C px
11 0.182044 1 O px
Vector 33 Occ=2.000000D+00 E=-3.958228D-01
MO Center= 3.2D-01, 2.5D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.194335 7 O py 186 0.160100 7 O py
96 -0.150938 4 C pz
Vector 34 Occ=2.000000D+00 E=-3.857821D-01
MO Center= 7.5D-03, 2.2D-01, 1.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.183190 4 C py 66 -0.154079 3 C py
Vector 35 Occ=2.000000D+00 E=-3.702601D-01
MO Center= 1.4D-01, -6.9D-01, -3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.146196 7 O px 185 0.135826 7 O px
239 -0.131798 9 O px
Vector 36 Occ=2.000000D+00 E=-3.437854D-01
MO Center= 1.2D-01, -6.1D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.187810 9 O pz 245 0.174132 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.263328D-01
MO Center= 2.1D-01, -1.1D+00, -3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.252950 9 O px 243 0.239124 9 O px
235 0.174224 9 O px
Vector 38 Occ=2.000000D+00 E=-2.661532D-01
MO Center= 7.4D-02, 4.7D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.188905 5 C px 297 -0.178675 11 C px
127 0.167386 5 C px 301 -0.156335 11 C px
Vector 39 Occ=2.000000D+00 E=-2.620310D-01
MO Center= -1.2D+00, 2.2D+00, 2.3D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.325209 1 O pz 13 0.302919 1 O pz
5 0.225175 1 O pz 43 0.204916 2 C s
7 -0.179649 1 O px 11 -0.167469 1 O px
322 -0.164573 12 H s
Vector 40 Occ=2.000000D+00 E=-2.359832D-01
MO Center= 2.5D-01, -2.9D-01, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.207348 9 O px 243 0.203598 9 O px
210 -0.162210 8 C px 214 -0.157511 8 C px
Vector 41 Occ=0.000000D+00 E=-6.742217D-02
MO Center= -5.5D-01, 1.2D+00, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.274238 2 C px 156 0.208418 6 C px
11 -0.201561 1 O px 36 0.202333 2 C px
102 -0.188197 4 C px 7 -0.186161 1 O px
73 0.184858 3 C px 42 0.167114 2 C pz
152 0.156411 6 C px 158 0.153704 6 C pz
Vector 42 Occ=0.000000D+00 E=-3.010150D-02
MO Center= 1.6D-01, 4.5D-01, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.533349 8 C py 305 -0.477205 11 C px
275 0.471318 10 C s 131 -0.428325 5 C px
220 0.428406 8 C pz 102 0.340252 4 C px
218 0.341774 8 C px 307 -0.315473 11 C pz
133 -0.302827 5 C pz 127 -0.280320 5 C px
Vector 43 Occ=0.000000D+00 E=-2.472446D-02
MO Center= 1.9D+00, 4.2D-01, -3.0D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 1.718299 14 H s 275 -1.547244 10 C s
43 -1.087723 2 C s 353 1.088852 15 H s
133 1.072133 5 C pz 75 0.906608 3 C pz
131 -0.779358 5 C px 219 -0.693281 8 C py
383 0.572560 18 H s 132 -0.568089 5 C py
Vector 44 Occ=0.000000D+00 E=-3.148747D-03
MO Center= -1.9D-01, -2.5D+00, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.214042 10 C s 43 1.836446 2 C s
393 -1.613579 19 H s 383 -1.488700 18 H s
130 -1.381697 5 C s 363 -1.386514 16 H s
343 1.122572 14 H s 75 -1.074130 3 C pz
306 -1.051436 11 C py 307 1.048049 11 C pz
Vector 45 Occ=0.000000D+00 E= 5.500497D-03
MO Center= -3.4D-01, 5.7D-01, 7.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.514885 3 C s 343 -2.393500 14 H s
43 2.346771 2 C s 133 -2.062281 5 C pz
393 -1.995853 19 H s 323 -1.955122 12 H s
75 -1.693353 3 C pz 130 -1.419564 5 C s
306 -1.375332 11 C py 131 1.355407 5 C px
Vector 46 Occ=0.000000D+00 E= 1.490198D-02
MO Center= -7.7D-03, 3.2D-01, -3.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.252527 5 C s 275 2.224996 10 C s
333 -2.207903 13 H s 393 2.091171 19 H s
43 -1.897363 2 C s 343 -1.675543 14 H s
72 -1.625452 3 C s 306 1.565085 11 C py
103 1.475653 4 C py 383 -1.243993 18 H s
Vector 47 Occ=0.000000D+00 E= 2.315683D-02
MO Center= -1.4D-01, -1.4D+00, -8.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.500003 3 C s 130 -2.410224 5 C s
383 -2.381155 18 H s 363 2.181108 16 H s
275 -1.731534 10 C s 373 1.537805 17 H s
219 -1.225996 8 C py 75 -1.156366 3 C pz
102 0.955889 4 C px 104 -0.898824 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.731605D-02
MO Center= -3.0D-01, -1.5D+00, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.538866 3 C s 130 -5.330759 5 C s
323 2.873013 12 H s 104 -2.469248 4 C pz
43 -2.432612 2 C s 101 -2.187092 4 C s
162 1.826118 6 C pz 393 -1.795642 19 H s
74 1.421339 3 C py 159 1.400459 6 C s
Vector 49 Occ=0.000000D+00 E= 2.924313D-02
MO Center= 1.6D-01, -8.9D-01, -1.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -3.070465 5 C s 43 2.995057 2 C s
363 2.955884 16 H s 333 -2.716206 13 H s
103 2.693906 4 C py 275 2.613987 10 C s
159 -2.335282 6 C s 277 1.913996 10 C py
393 1.833859 19 H s 373 -1.782336 17 H s
Vector 50 Occ=0.000000D+00 E= 3.752120D-02
MO Center= -5.7D-02, -6.5D-01, -7.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.226971 2 C s 159 -2.409733 6 C s
383 2.360274 18 H s 75 -2.038874 3 C pz
373 -1.984987 17 H s 333 -1.774801 13 H s
72 -1.550091 3 C s 101 1.486215 4 C s
132 -1.260711 5 C py 103 1.243561 4 C py
Vector 51 Occ=0.000000D+00 E= 4.844334D-02
MO Center= -8.3D-02, -2.3D-01, 4.7D-01, r^2= 2.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.093308 3 C s 343 -3.586346 14 H s
393 -3.445063 19 H s 130 -3.279440 5 C s
363 3.184638 16 H s 373 -2.774474 17 H s
333 2.707144 13 H s 133 -2.453946 5 C pz
307 2.105215 11 C pz 103 -2.017646 4 C py
Vector 52 Occ=0.000000D+00 E= 5.664647D-02
MO Center= 1.1D-01, 4.9D-01, 2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.085512 14 H s 333 -4.231191 13 H s
132 -3.698501 5 C py 219 -3.014337 8 C py
101 2.726171 4 C s 103 2.716956 4 C py
393 -2.699238 19 H s 323 2.648375 12 H s
74 -2.213444 3 C py 353 -2.161173 15 H s
Vector 53 Occ=0.000000D+00 E= 6.016796D-02
MO Center= -3.0D-03, 3.6D-01, 9.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.884420 3 C s 130 -4.562764 5 C s
343 3.214778 14 H s 393 -2.976901 19 H s
333 -2.408720 13 H s 104 -2.373690 4 C pz
323 2.237725 12 H s 73 2.148565 3 C px
103 2.023978 4 C py 373 2.022367 17 H s
Vector 54 Occ=0.000000D+00 E= 6.679513D-02
MO Center= 5.3D-01, -6.1D-02, -4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.209066 3 C s 43 -8.101410 2 C s
130 -6.138307 5 C s 101 -5.781633 4 C s
159 5.718181 6 C s 74 3.602875 3 C py
161 2.422294 6 C py 275 2.237250 10 C s
73 -1.984683 3 C px 46 1.839197 2 C pz
Vector 55 Occ=0.000000D+00 E= 7.116474D-02
MO Center= -8.3D-01, 4.6D-02, -4.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.649143 3 C s 130 -8.529940 5 C s
101 -3.551038 4 C s 43 -3.284981 2 C s
104 -2.860451 4 C pz 75 -2.753166 3 C pz
159 2.451517 6 C s 307 2.386964 11 C pz
393 -2.337826 19 H s 102 2.244787 4 C px
Vector 56 Occ=0.000000D+00 E= 8.435877D-02
MO Center= 1.9D+00, 7.2D-01, -2.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.909720 2 C s 75 -10.870438 3 C pz
159 -9.333022 6 C s 133 -8.482880 5 C pz
73 6.896291 3 C px 101 6.049218 4 C s
343 -5.636972 14 H s 131 5.496609 5 C px
130 -4.960046 5 C s 161 -4.385408 6 C py
Vector 57 Occ=0.000000D+00 E= 8.663541D-02
MO Center= -5.1D-02, 9.8D-01, 4.7D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.026120 2 C s 159 -9.034893 6 C s
101 6.572014 4 C s 75 -5.664870 3 C pz
72 -4.737847 3 C s 74 -3.996734 3 C py
132 -3.920166 5 C py 333 -3.929855 13 H s
133 -3.566017 5 C pz 73 3.048268 3 C px
Vector 58 Occ=0.000000D+00 E= 9.589188D-02
MO Center= -2.6D-01, -8.8D-01, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.936617 2 C s 219 6.696098 8 C py
306 -4.328596 11 C py 275 4.035286 10 C s
75 -3.769977 3 C pz 373 3.562463 17 H s
133 -3.467292 5 C pz 383 -3.221390 18 H s
393 -3.230267 19 H s 130 -2.971412 5 C s
Vector 59 Occ=0.000000D+00 E= 1.010416D-01
MO Center= 3.6D-01, -4.1D-01, -3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.435824 2 C s 219 5.105528 8 C py
159 -3.254329 6 C s 275 2.949153 10 C s
306 -2.960512 11 C py 131 2.874416 5 C px
160 -2.830779 6 C px 343 -2.800205 14 H s
133 -2.481995 5 C pz 75 -2.233153 3 C pz
Vector 60 Occ=0.000000D+00 E= 1.054310D-01
MO Center= -1.3D-01, -6.2D-01, -4.9D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.138982 2 C s 75 -9.502910 3 C pz
159 -9.185101 6 C s 133 -7.445970 5 C pz
275 -7.427460 10 C s 393 -6.514457 19 H s
130 -6.152599 5 C s 73 5.728355 3 C px
162 5.175326 6 C pz 101 5.100818 4 C s
Vector 61 Occ=0.000000D+00 E= 1.122918D-01
MO Center= 5.8D-01, 1.1D+00, -7.6D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.929020 2 C s 72 -13.726501 3 C s
159 -12.574834 6 C s 132 -6.247235 5 C py
343 5.812505 14 H s 101 5.478723 4 C s
46 -4.691611 2 C pz 75 -4.509655 3 C pz
74 -4.318101 3 C py 161 -4.030437 6 C py
Vector 62 Occ=0.000000D+00 E= 1.142640D-01
MO Center= -9.6D-01, -1.7D+00, 1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.771811 3 C s 275 8.812002 10 C s
307 6.283774 11 C pz 393 -6.257518 19 H s
130 -5.441333 5 C s 306 -4.812595 11 C py
305 -4.409986 11 C px 323 -3.759498 12 H s
75 -3.465559 3 C pz 74 2.966595 3 C py
Vector 63 Occ=0.000000D+00 E= 1.188582D-01
MO Center= 4.0D-01, 5.9D-01, -6.4D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.335987 3 C s 130 -10.535761 5 C s
159 7.541172 6 C s 275 6.623061 10 C s
43 -6.279819 2 C s 101 -5.798293 4 C s
74 5.624962 3 C py 104 -3.937530 4 C pz
103 3.516014 4 C py 343 -3.368352 14 H s
Vector 64 Occ=0.000000D+00 E= 1.260789D-01
MO Center= 2.1D-02, -1.8D+00, -5.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.823693 3 C s 130 -14.539418 5 C s
43 -14.213966 2 C s 275 -12.447789 10 C s
159 11.814748 6 C s 219 -8.452475 8 C py
101 -7.173609 4 C s 162 5.791992 6 C pz
74 5.574265 3 C py 307 4.980520 11 C pz
Vector 65 Occ=0.000000D+00 E= 1.280301D-01
MO Center= -3.0D-01, -8.5D-01, -3.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.148590 2 C s 159 -9.737898 6 C s
72 -7.248305 3 C s 101 5.355670 4 C s
275 -5.305356 10 C s 75 -4.714193 3 C pz
219 4.473095 8 C py 73 4.217708 3 C px
306 -4.183752 11 C py 161 -3.913737 6 C py
Vector 66 Occ=0.000000D+00 E= 1.315178D-01
MO Center= -2.2D-01, 3.3D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.573313 3 C s 130 -6.398819 5 C s
43 4.767855 2 C s 323 -3.972237 12 H s
104 -3.777744 4 C pz 363 3.425378 16 H s
219 3.354978 8 C py 74 3.217294 3 C py
277 2.869719 10 C py 131 2.681815 5 C px
Vector 67 Occ=0.000000D+00 E= 1.395879D-01
MO Center= -6.0D-02, -8.6D-01, 6.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
363 5.230514 16 H s 277 3.949074 10 C py
373 -3.457112 17 H s 275 2.949502 10 C s
43 -2.491846 2 C s 305 -2.467183 11 C px
306 2.326573 11 C py 72 2.218460 3 C s
162 2.096096 6 C pz 130 -1.970945 5 C s
Vector 68 Occ=0.000000D+00 E= 1.405802D-01
MO Center= -5.4D-01, -5.0D-01, 4.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.715885 3 C s 43 -13.200764 2 C s
159 11.803794 6 C s 101 -7.373351 4 C s
74 6.712892 3 C py 130 -6.377835 5 C s
75 5.550649 3 C pz 46 5.293567 2 C pz
161 4.312648 6 C py 220 4.245934 8 C pz
Vector 69 Occ=0.000000D+00 E= 1.454781D-01
MO Center= -5.1D-01, 3.2D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.033295 2 C s 159 -10.459100 6 C s
132 -8.333744 5 C py 73 7.817999 3 C px
104 -7.560140 4 C pz 75 -7.264850 3 C pz
130 -7.160995 5 C s 46 -6.818068 2 C pz
323 6.125846 12 H s 393 -6.099287 19 H s
Vector 70 Occ=0.000000D+00 E= 1.492095D-01
MO Center= -2.9D-01, 2.1D-01, 1.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.797238 3 C s 130 -6.872156 5 C s
104 -5.651969 4 C pz 275 -5.059339 10 C s
323 4.939147 12 H s 103 -4.564785 4 C py
101 -4.479098 4 C s 102 4.301501 4 C px
159 4.313507 6 C s 393 -3.842317 19 H s
Vector 71 Occ=0.000000D+00 E= 1.504399D-01
MO Center= 4.8D-01, 1.3D+00, -4.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.485460 2 C s 159 -9.664742 6 C s
103 8.979573 4 C py 333 -8.728140 13 H s
132 -8.654435 5 C py 75 -7.935206 3 C pz
101 7.658597 4 C s 130 -6.561647 5 C s
102 5.839267 4 C px 343 5.690570 14 H s
Vector 72 Occ=0.000000D+00 E= 1.601114D-01
MO Center= 4.2D-02, 5.3D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 8.334944 14 H s 132 -7.209168 5 C py
72 -6.427042 3 C s 162 -5.783922 6 C pz
133 5.596965 5 C pz 220 4.440232 8 C pz
103 4.410858 4 C py 43 3.776180 2 C s
333 -3.776561 13 H s 159 -3.140197 6 C s
Vector 73 Occ=0.000000D+00 E= 1.639404D-01
MO Center= 5.1D-01, 5.1D-03, 7.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.124468 3 C s 43 -17.723176 2 C s
159 14.924845 6 C s 101 -11.552469 4 C s
130 -10.341764 5 C s 75 10.024049 3 C pz
74 6.319336 3 C py 133 4.602329 5 C pz
219 4.345632 8 C py 161 4.012203 6 C py
Vector 74 Occ=0.000000D+00 E= 1.642132D-01
MO Center= -4.9D-01, -1.3D+00, 5.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.809527 3 C s 130 -23.113841 5 C s
104 -10.745579 4 C pz 393 -9.643236 19 H s
101 -8.801056 4 C s 74 8.588087 3 C py
102 7.335596 4 C px 159 6.170001 6 C s
43 -6.125846 2 C s 307 6.090741 11 C pz
Vector 75 Occ=0.000000D+00 E= 1.708638D-01
MO Center= 3.6D-01, -5.7D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.535872 3 C s 103 5.200026 4 C py
130 -4.655028 5 C s 43 -4.544233 2 C s
333 -4.393384 13 H s 306 3.894579 11 C py
343 3.542106 14 H s 307 3.333203 11 C pz
132 -3.125973 5 C py 45 2.935977 2 C py
Vector 76 Occ=0.000000D+00 E= 1.809168D-01
MO Center= -4.4D-01, 5.5D-01, 3.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.048695 2 C s 130 -9.626266 5 C s
72 6.984065 3 C s 75 -6.705421 3 C pz
133 -6.155761 5 C pz 102 6.036071 4 C px
333 5.716067 13 H s 104 -5.087518 4 C pz
159 -5.099471 6 C s 103 -4.817141 4 C py
Vector 77 Occ=0.000000D+00 E= 1.824728D-01
MO Center= 5.1D-01, -1.0D+00, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.445627 5 C s 43 -18.247977 2 C s
104 14.817383 4 C pz 72 -13.769283 3 C s
75 11.999040 3 C pz 159 9.802228 6 C s
132 8.429822 5 C py 73 -7.743373 3 C px
102 -7.520854 4 C px 131 -6.438919 5 C px
Vector 78 Occ=0.000000D+00 E= 1.928075D-01
MO Center= 1.8D-01, 1.7D-01, -4.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.832628 2 C s 72 -16.984513 3 C s
159 -15.138415 6 C s 101 9.016867 4 C s
46 -6.025650 2 C pz 73 5.430045 3 C px
131 5.066601 5 C px 104 -4.629041 4 C pz
74 -4.533506 3 C py 130 4.230830 5 C s
Vector 79 Occ=0.000000D+00 E= 1.977732D-01
MO Center= -8.5D-02, -1.4D-02, 9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.665007 2 C s 159 -10.684623 6 C s
75 -10.609819 3 C pz 73 10.138684 3 C px
130 -9.920816 5 C s 161 -8.043641 6 C py
131 7.448621 5 C px 306 -6.636075 11 C py
133 -6.432603 5 C pz 104 -5.560213 4 C pz
Vector 80 Occ=0.000000D+00 E= 2.024832D-01
MO Center= 2.5D-01, 9.1D-02, -2.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.661333 3 C s 130 -37.884403 5 C s
104 -17.125009 4 C pz 101 -13.915688 4 C s
74 11.148897 3 C py 102 9.995424 4 C px
159 9.703529 6 C s 43 -7.668414 2 C s
161 6.643047 6 C py 75 -5.923480 3 C pz
Vector 81 Occ=0.000000D+00 E= 2.072741D-01
MO Center= 5.5D-01, -9.0D-01, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.396974 3 C s 130 -31.505359 5 C s
133 -14.380589 5 C pz 219 13.539136 8 C py
75 -12.718255 3 C pz 74 12.587938 3 C py
162 10.502558 6 C pz 104 -10.339639 4 C pz
101 -9.881012 4 C s 275 9.340972 10 C s
Vector 82 Occ=0.000000D+00 E= 2.240916D-01
MO Center= -2.7D-01, -4.0D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.211136 2 C s 159 -16.352505 6 C s
72 -11.721659 3 C s 132 -10.022149 5 C py
219 -8.598787 8 C py 104 -8.432274 4 C pz
46 -7.585510 2 C pz 162 6.181632 6 C pz
101 6.020074 4 C s 102 5.755550 4 C px
Vector 83 Occ=0.000000D+00 E= 2.349712D-01
MO Center= 4.3D-01, -4.3D-01, 4.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.183355 3 C s 219 -12.639431 8 C py
275 -11.548473 10 C s 130 -8.956513 5 C s
73 6.993564 3 C px 220 -5.810234 8 C pz
104 -4.997587 4 C pz 75 -4.827982 3 C pz
213 4.405922 8 C s 217 4.312746 8 C s
Vector 84 Occ=0.000000D+00 E= 2.410359D-01
MO Center= 3.5D-02, 1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -51.086515 5 C s 72 47.624909 3 C s
104 -26.250914 4 C pz 75 -24.036002 3 C pz
43 18.765908 2 C s 102 18.413019 4 C px
133 -15.675390 5 C pz 132 -14.046388 5 C py
73 12.683446 3 C px 103 11.444498 4 C py
Vector 85 Occ=0.000000D+00 E= 2.461387D-01
MO Center= 5.9D-02, -8.3D-02, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.166338 3 C s 101 -14.400560 4 C s
130 -14.373093 5 C s 159 13.303694 6 C s
43 -12.316740 2 C s 275 11.136071 10 C s
74 9.814961 3 C py 219 8.480823 8 C py
75 7.566047 3 C pz 104 -7.243349 4 C pz
Vector 86 Occ=0.000000D+00 E= 2.519673D-01
MO Center= 4.7D-01, -6.6D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.221472 5 C s 72 -21.982907 3 C s
104 12.268373 4 C pz 75 11.745385 3 C pz
132 10.922116 5 C py 73 -10.764270 3 C px
219 10.148899 8 C py 43 -9.898490 2 C s
306 -6.909149 11 C py 133 6.839681 5 C pz
Vector 87 Occ=0.000000D+00 E= 2.577057D-01
MO Center= 2.3D-01, 2.6D-01, 7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.268393 3 C s 130 -18.961925 5 C s
104 -11.844724 4 C pz 219 10.636752 8 C py
306 -8.466566 11 C py 101 -7.731061 4 C s
74 7.549035 3 C py 393 -5.890264 19 H s
102 4.861345 4 C px 275 4.750236 10 C s
Vector 88 Occ=0.000000D+00 E= 2.616863D-01
MO Center= 1.6D-01, 6.7D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.526673 2 C s 72 -44.225257 3 C s
159 -41.303338 6 C s 101 25.895029 4 C s
75 -20.820372 3 C pz 74 -16.241027 3 C py
161 -15.075220 6 C py 73 12.787077 3 C px
162 -10.626269 6 C pz 130 10.489968 5 C s
Vector 89 Occ=0.000000D+00 E= 2.670949D-01
MO Center= -3.4D-01, 1.1D-01, 5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 55.706751 2 C s 159 -38.067934 6 C s
72 -24.906461 3 C s 75 -24.713214 3 C pz
101 21.817226 4 C s 132 -18.118304 5 C py
73 14.504421 3 C px 275 10.810544 10 C s
104 -9.604686 4 C pz 74 -9.065842 3 C py
Vector 90 Occ=0.000000D+00 E= 2.722627D-01
MO Center= -3.0D-01, 5.5D-01, 7.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.498480 3 C s 130 -15.002545 5 C s
43 -11.418585 2 C s 159 8.105320 6 C s
101 -7.960945 4 C s 275 7.553654 10 C s
162 7.171158 6 C pz 133 -7.076059 5 C pz
307 7.083560 11 C pz 74 5.779983 3 C py
Vector 91 Occ=0.000000D+00 E= 2.771398D-01
MO Center= 7.6D-01, 7.7D-02, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 44.807684 2 C s 159 -29.769431 6 C s
75 -23.139149 3 C pz 133 -16.421948 5 C pz
73 14.159075 3 C px 101 13.590016 4 C s
130 -13.581326 5 C s 104 -11.810656 4 C pz
131 10.238253 5 C px 161 -8.831191 6 C py
Vector 92 Occ=0.000000D+00 E= 2.872163D-01
MO Center= -2.2D-02, -3.0D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.035559 3 C s 130 -25.283018 5 C s
275 -17.653963 10 C s 104 -14.157649 4 C pz
219 -10.093485 8 C py 102 8.934323 4 C px
132 -8.172381 5 C py 75 -7.327791 3 C pz
133 -6.484044 5 C pz 307 6.298355 11 C pz
Vector 93 Occ=0.000000D+00 E= 2.901768D-01
MO Center= -1.7D-01, 3.6D-01, 7.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.064096 2 C s 130 -19.347673 5 C s
75 -15.046601 3 C pz 72 13.554111 3 C s
275 -13.315639 10 C s 132 -12.307695 5 C py
104 -11.895082 4 C pz 159 -10.525187 6 C s
73 9.261662 3 C px 102 7.510349 4 C px
Vector 94 Occ=0.000000D+00 E= 2.934950D-01
MO Center= 6.2D-03, 7.6D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -10.218800 3 C pz 219 -10.213941 8 C py
307 10.259527 11 C pz 220 -10.199194 8 C pz
72 9.962385 3 C s 130 -8.356341 5 C s
133 -7.473280 5 C pz 73 5.910809 3 C px
162 5.935930 6 C pz 104 -5.515726 4 C pz
Vector 95 Occ=0.000000D+00 E= 3.045496D-01
MO Center= -4.2D-02, 6.4D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 41.308936 5 C s 43 -28.516218 2 C s
72 -26.575686 3 C s 104 25.653756 4 C pz
75 22.804402 3 C pz 132 21.405798 5 C py
159 16.765076 6 C s 102 -16.347139 4 C px
73 -13.647713 3 C px 46 9.611970 2 C pz
Vector 96 Occ=0.000000D+00 E= 3.135444D-01
MO Center= -3.1D-01, -1.3D+00, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.198547 3 C s 130 -12.151665 5 C s
43 -11.734654 2 C s 159 9.924105 6 C s
101 -8.368605 4 C s 74 7.218389 3 C py
275 5.613514 10 C s 161 4.933466 6 C py
160 -3.754775 6 C px 213 -3.696636 8 C s
Vector 97 Occ=0.000000D+00 E= 3.230511D-01
MO Center= -5.1D-02, -4.5D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.903067 3 C s 130 -32.427047 5 C s
43 -21.654208 2 C s 159 20.152360 6 C s
101 -17.471706 4 C s 104 -14.657620 4 C pz
74 13.357642 3 C py 161 9.858108 6 C py
102 9.334690 4 C px 219 -6.558935 8 C py
Vector 98 Occ=0.000000D+00 E= 3.290512D-01
MO Center= -2.0D-01, 6.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.578557 3 C s 130 -32.116696 5 C s
43 17.450389 2 C s 104 -15.650358 4 C pz
75 -13.360952 3 C pz 133 -13.403191 5 C pz
74 12.585293 3 C py 102 9.851417 4 C px
73 8.211200 3 C px 188 8.020756 7 O s
Vector 99 Occ=0.000000D+00 E= 3.388725D-01
MO Center= 4.0D-01, -1.1D-02, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.940372 5 C s 72 -7.942874 3 C s
246 -5.998647 9 O s 132 5.801186 5 C py
161 -5.736208 6 C py 104 5.576091 4 C pz
343 -5.379790 14 H s 101 5.218625 4 C s
219 5.163778 8 C py 126 5.080964 5 C s
Vector 100 Occ=0.000000D+00 E= 3.485830D-01
MO Center= 4.4D-01, -3.7D-01, -7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.339585 2 C s 159 -17.065266 6 C s
72 -16.775650 3 C s 74 -13.585510 3 C py
219 -11.655181 8 C py 101 10.523461 4 C s
132 -10.548387 5 C py 306 9.685654 11 C py
75 -6.263817 3 C pz 103 5.695066 4 C py
Vector 101 Occ=0.000000D+00 E= 3.575079D-01
MO Center= 6.0D-01, -2.4D-01, -3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.326599 2 C s 72 -19.231754 3 C s
159 -17.269181 6 C s 103 -11.743807 4 C py
75 -11.404673 3 C pz 101 10.209745 4 C s
161 -10.053145 6 C py 246 -8.357024 9 O s
393 -7.604962 19 H s 73 7.349786 3 C px
Vector 102 Occ=0.000000D+00 E= 3.595681D-01
MO Center= -4.3D-01, 9.3D-02, 8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.291457 3 C s 130 -23.124573 5 C s
159 22.011071 6 C s 43 -19.350180 2 C s
74 18.313838 3 C py 101 -16.190300 4 C s
306 -10.105162 11 C py 104 -8.298741 4 C pz
275 7.862745 10 C s 46 6.288325 2 C pz
Vector 103 Occ=0.000000D+00 E= 3.634133D-01
MO Center= 1.3D-01, -1.7D-02, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.422722 2 C s 130 -12.160745 5 C s
104 -9.569512 4 C pz 159 -8.128696 6 C s
132 -8.005148 5 C py 75 -7.684044 3 C pz
102 6.247710 4 C px 72 5.354278 3 C s
103 5.250503 4 C py 188 -4.706628 7 O s
Vector 104 Occ=0.000000D+00 E= 3.662698D-01
MO Center= -4.9D-02, 1.7D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.557829 2 C s 159 -20.274138 6 C s
75 -12.313984 3 C pz 162 -9.791785 6 C pz
104 -9.389218 4 C pz 72 -9.082792 3 C s
101 8.137841 4 C s 130 -7.949677 5 C s
161 -7.814391 6 C py 73 7.746039 3 C px
Vector 105 Occ=0.000000D+00 E= 3.810122D-01
MO Center= 9.8D-02, 1.1D-01, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -21.952832 5 C s 72 21.621061 3 C s
43 10.619090 2 C s 104 -8.995032 4 C pz
132 -8.261052 5 C py 74 7.793201 3 C py
75 -7.624027 3 C pz 188 7.195910 7 O s
102 6.006643 4 C px 14 -5.946916 1 O s
Vector 106 Occ=0.000000D+00 E= 3.864444D-01
MO Center= -2.8D-01, 2.4D-01, 7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.988650 3 C s 130 -10.548582 5 C s
104 -5.636503 4 C pz 68 4.874959 3 C s
103 4.095611 4 C py 75 -3.695926 3 C pz
102 3.545924 4 C px 300 -3.388767 11 C s
275 -3.021184 10 C s 97 2.935508 4 C s
Vector 107 Occ=0.000000D+00 E= 3.926026D-01
MO Center= 3.2D-01, -4.0D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.752676 3 C s 159 23.309692 6 C s
43 -22.980674 2 C s 101 -16.167685 4 C s
130 -14.508670 5 C s 74 13.556870 3 C py
275 9.433008 10 C s 219 9.361961 8 C py
75 8.465343 3 C pz 306 -6.972745 11 C py
Vector 108 Occ=0.000000D+00 E= 4.290755D-01
MO Center= -2.3D-01, -5.5D-01, -5.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.932724 5 C s 72 -12.127552 3 C s
75 11.956555 3 C pz 43 -10.761187 2 C s
104 8.222191 4 C pz 159 8.174521 6 C s
73 -7.320083 3 C px 133 6.645874 5 C pz
300 6.258254 11 C s 102 -5.375530 4 C px
Vector 109 Occ=0.000000D+00 E= 4.384524D-01
MO Center= -2.5D-02, -7.9D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.880272 2 C s 159 -7.896732 6 C s
72 -6.641057 3 C s 75 -4.712112 3 C pz
306 -4.729949 11 C py 39 -4.617743 2 C s
300 4.548389 11 C s 219 3.772613 8 C py
188 3.694037 7 O s 101 3.487446 4 C s
Vector 110 Occ=0.000000D+00 E= 4.479880D-01
MO Center= 3.1D-01, -2.1D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.912410 2 C s 159 -28.081162 6 C s
75 -20.825480 3 C pz 101 15.137132 4 C s
72 -13.518608 3 C s 73 12.343284 3 C px
74 -10.228309 3 C py 188 8.803655 7 O s
132 -8.672455 5 C py 133 -8.301191 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.606121D-01
MO Center= 4.6D-02, 1.2D+00, 2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.025156 5 C s 72 -11.718131 3 C s
75 7.685707 3 C pz 104 5.820650 4 C pz
43 -4.761555 2 C s 132 4.759158 5 C py
213 4.651460 8 C s 73 -4.620087 3 C px
14 -4.445848 1 O s 219 -4.218378 8 C py
Vector 112 Occ=0.000000D+00 E= 4.662115D-01
MO Center= 7.7D-02, -1.8D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.366761 2 C s 300 6.858977 11 C s
159 -6.051211 6 C s 188 5.400527 7 O s
155 -5.339867 6 C s 97 -4.544155 4 C s
162 4.546289 6 C pz 213 -4.056219 8 C s
130 -3.345593 5 C s 75 -3.197205 3 C pz
Vector 113 Occ=0.000000D+00 E= 4.802546D-01
MO Center= -5.1D-01, 9.8D-01, 7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.907762 3 C s 43 -15.806228 2 C s
159 13.107566 6 C s 130 -10.637603 5 C s
39 -7.471273 2 C s 101 -7.201352 4 C s
14 5.433241 1 O s 126 5.328300 5 C s
74 5.043208 3 C py 188 -4.991099 7 O s
Vector 114 Occ=0.000000D+00 E= 4.842262D-01
MO Center= 1.3D-01, 6.1D-01, -2.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.527954 2 C s 219 -4.265145 8 C py
300 4.204729 11 C s 126 4.067916 5 C s
97 -3.980300 4 C s 75 -3.955946 3 C pz
159 -3.595557 6 C s 271 -3.334075 10 C s
101 3.080039 4 C s 275 -3.092798 10 C s
Vector 115 Occ=0.000000D+00 E= 5.044458D-01
MO Center= -2.3D-01, 9.7D-01, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.602442 4 C s 75 12.451508 3 C pz
130 12.034794 5 C s 43 -9.768438 2 C s
126 -8.239587 5 C s 159 8.195009 6 C s
73 -7.890335 3 C px 132 7.302927 5 C py
300 6.988066 11 C s 72 -6.005405 3 C s
center of mass
--------------
x = 0.06376784 y = 0.06879580 z = 0.08846579
moments of inertia (a.u.)
------------------
2948.883153204506 383.947398711607 677.627647693666
383.947398711607 1630.497734145030 -892.137202701883
677.627647693666 -892.137202701883 2143.786060585942
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.628579 -2.725712 -2.725712 6.080004
1 0 1 0 -0.866112 -0.662974 -0.662974 0.459836
1 0 0 1 -1.521896 -1.919024 -1.919024 2.316151
2 2 0 0 -47.744177 -136.479009 -136.479009 225.213840
2 1 1 0 5.507085 98.828560 98.828560 -192.150034
2 1 0 1 -1.855861 181.380946 181.380946 -364.617754
2 0 2 0 -51.897807 -500.129215 -500.129215 948.360622
2 0 1 1 -6.289774 -239.102493 -239.102493 471.915212
2 0 0 2 -46.121530 -355.158094 -355.158094 664.194658
Saving state for dft with suffix hess
/dtemp/bylaska/SNWC/tntjob_10409/dft-b3lyp-H8C8O3-10409.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 2924.0 date: Fri Nov 21 02:55:52 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29835E-07
Largest S eigenvalue : 8.45280E-06
Time after variat. SCF: 2579.7
Time prior to 1st pass: 2579.7
Total DFT energy = -535.491413113513
One electron energy = -1881.193161453109
Coulomb energy = 836.510232581594
Exchange-Corr. energy = -72.238236868099
Nuclear repulsion energy = 581.429752626102
Numeric. integr. density = 79.999991232389
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.522073 5.172021 4.738995 0.000490 -0.000649 -0.000410
2 C -2.313534 2.941534 4.270311 0.000000 0.000000 0.000000
3 C -0.986322 1.897836 2.057269 0.000000 0.000000 0.000000
4 C 0.161134 3.479622 0.280951 0.000000 0.000000 0.000000
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 2949.9 date: Fri Nov 21 02:56:18 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29811E-07
Largest S eigenvalue : 8.45891E-06
Time after variat. SCF: 2603.7
Time prior to 1st pass: 2603.7
Total DFT energy = -535.491413186043
One electron energy = -1881.031381281644
Coulomb energy = 836.429568732602
Exchange-Corr. energy = -72.238159318366
Nuclear repulsion energy = 581.348558681365
Numeric. integr. density = 79.999991276369
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.542073 5.172021 4.738995 -0.000476 0.000682 0.000426
2 C -2.313534 2.941534 4.270311 0.000000 0.000000 0.000000
3 C -0.986322 1.897836 2.057269 0.000000 0.000000 0.000000
4 C 0.161134 3.479622 0.280951 0.000000 0.000000 0.000000
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 2976.0 date: Fri Nov 21 02:56:44 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29641E-07
Largest S eigenvalue : 8.45032E-06
Time after variat. SCF: 2627.6
Time prior to 1st pass: 2627.6
Total DFT energy = -535.491377868314
One electron energy = -1880.821875320144
Coulomb energy = 836.320957924624
Exchange-Corr. energy = -72.233559454875
Nuclear repulsion energy = 581.243098982081
Numeric. integr. density = 79.999991800617
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.182021 4.738995 -0.000632 0.007561 0.001421
2 C -2.313534 2.941534 4.270311 0.000000 0.000000 0.000000
3 C -0.986322 1.897836 2.057269 0.000000 0.000000 0.000000
4 C 0.161134 3.479622 0.280951 0.000000 0.000000 0.000000
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 3012.0 date: Fri Nov 21 02:57:20 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30001E-07
Largest S eigenvalue : 8.46132E-06
Time after variat. SCF: 2661.6
Time prior to 1st pass: 2661.6
Total DFT energy = -535.491377052867
One electron energy = -1881.404914439730
Coulomb energy = 836.619912222947
Exchange-Corr. energy = -72.242859535889
Nuclear repulsion energy = 581.536484699805
Numeric. integr. density = 79.999990724641
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.162021 4.738995 0.000683 -0.007813 -0.001472
2 C -2.313534 2.941534 4.270311 0.000000 0.000000 0.000000
3 C -0.986322 1.897836 2.057269 0.000000 0.000000 0.000000
4 C 0.161134 3.479622 0.280951 0.000000 0.000000 0.000000
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 3053.3 date: Fri Nov 21 02:58:01 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29819E-07
Largest S eigenvalue : 8.45880E-06
Time after variat. SCF: 2695.5
Time prior to 1st pass: 2695.5
Total DFT energy = -535.491409578382
One electron energy = -1880.965169694940
Coulomb energy = 836.396428988862
Exchange-Corr. energy = -72.237958004491
Nuclear repulsion energy = 581.315289132188
Numeric. integr. density = 79.999991233555
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.748995 -0.000401 0.001445 0.001006
2 C -2.313534 2.941534 4.270311 0.000000 0.000000 0.000000
3 C -0.986322 1.897836 2.057269 0.000000 0.000000 0.000000
4 C 0.161134 3.479622 0.280951 0.000000 0.000000 0.000000
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 3079.1 date: Fri Nov 21 02:58:27 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29823E-07
Largest S eigenvalue : 8.45280E-06
Time after variat. SCF: 2719.4
Time prior to 1st pass: 2719.4
Total DFT energy = -535.491409950904
One electron energy = -1881.259620936036
Coulomb energy = 836.543461148889
Exchange-Corr. energy = -72.238431829434
Nuclear repulsion energy = 581.463181665677
Numeric. integr. density = 79.999991277357
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.728995 0.000424 -0.001427 -0.000984
2 C -2.313534 2.941534 4.270311 0.000000 0.000000 0.000000
3 C -0.986322 1.897836 2.057269 0.000000 0.000000 0.000000
4 C 0.161134 3.479622 0.280951 0.000000 0.000000 0.000000
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 3105.0 date: Fri Nov 21 02:58:53 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29794E-07
Largest S eigenvalue : 8.45859E-06
Time after variat. SCF: 2743.4
Time prior to 1st pass: 2743.4
Total DFT energy = -535.491401295236
One electron energy = -1881.181990757678
Coulomb energy = 836.502422127043
Exchange-Corr. energy = -72.238104865326
Nuclear repulsion energy = 581.426272200724
Numeric. integr. density = 79.999991272162
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 -0.000781 0.000466 0.000296
2 C -2.303534 2.941534 4.270311 0.002910 -0.000076 -0.001660
3 C -0.986322 1.897836 2.057269 0.000000 0.000000 0.000000
4 C 0.161134 3.479622 0.280951 0.000000 0.000000 0.000000
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 3143.7 date: Fri Nov 21 02:59:32 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29912E-07
Largest S eigenvalue : 8.45567E-06
Time after variat. SCF: 2780.0
Time prior to 1st pass: 2780.0
Total DFT energy = -535.491401690544
One electron energy = -1881.042352003358
Coulomb energy = 836.437200253399
Exchange-Corr. energy = -72.238233599367
Nuclear repulsion energy = 581.351983658782
Numeric. integr. density = 79.999991222360
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000797 -0.000436 -0.000280
2 C -2.323534 2.941534 4.270311 -0.002863 0.000003 0.001663
3 C -0.986322 1.897836 2.057269 0.000000 0.000000 0.000000
4 C 0.161134 3.479622 0.280951 0.000000 0.000000 0.000000
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 3183.1 date: Fri Nov 21 03:00:11 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30584E-07
Largest S eigenvalue : 8.44989E-06
Time after variat. SCF: 2816.6
Time prior to 1st pass: 2816.6
Total DFT energy = -535.491369665727
One electron energy = -1881.177676705250
Coulomb energy = 836.503505368753
Exchange-Corr. energy = -72.240421471863
Nuclear repulsion energy = 581.423223142633
Numeric. integr. density = 79.999991029976
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000509 -0.006938 -0.001126
2 C -2.313534 2.951534 4.270311 -0.000043 0.009321 0.000483
3 C -0.986322 1.897836 2.057269 0.000000 0.000000 0.000000
4 C 0.161134 3.479622 0.280951 0.000000 0.000000 0.000000
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 3221.8 date: Fri Nov 21 03:00:50 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29057E-07
Largest S eigenvalue : 8.46198E-06
Time after variat. SCF: 2853.3
Time prior to 1st pass: 2853.3
Total DFT energy = -535.491369887930
One electron energy = -1881.048691998747
Coulomb energy = 836.437083245494
Exchange-Corr. energy = -72.235993855476
Nuclear repulsion energy = 581.356232720798
Numeric. integr. density = 79.999991463060
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 -0.000460 0.006706 0.001079
2 C -2.313534 2.931534 4.270311 0.000031 -0.009149 -0.000382
3 C -0.986322 1.897836 2.057269 0.000000 0.000000 0.000000
4 C 0.161134 3.479622 0.280951 0.000000 0.000000 0.000000
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 3270.4 date: Fri Nov 21 03:01:38 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30225E-07
Largest S eigenvalue : 8.44174E-06
Time after variat. SCF: 2889.9
Time prior to 1st pass: 2889.9
Total DFT energy = -535.491392937948
One electron energy = -1881.000881834138
Coulomb energy = 836.417963993661
Exchange-Corr. energy = -72.238400554222
Nuclear repulsion energy = 581.329925456751
Numeric. integr. density = 79.999990489807
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000301 -0.001037 -0.001140
2 C -2.313534 2.941534 4.280311 -0.001639 0.000388 0.004586
3 C -0.986322 1.897836 2.057269 0.000000 0.000000 0.000000
4 C 0.161134 3.479622 0.280951 0.000000 0.000000 0.000000
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 3309.1 date: Fri Nov 21 03:02:17 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29435E-07
Largest S eigenvalue : 8.47071E-06
Time after variat. SCF: 2926.5
Time prior to 1st pass: 2926.5
Total DFT energy = -535.491392939220
One electron energy = -1881.224181698655
Coulomb energy = 836.522019723307
Exchange-Corr. energy = -72.237959566199
Nuclear repulsion energy = 581.448728602327
Numeric. integr. density = 79.999991977455
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 -0.000279 0.001057 0.001162
2 C -2.313534 2.941534 4.260311 0.001686 -0.000485 -0.004609
3 C -0.986322 1.897836 2.057269 0.000000 0.000000 0.000000
4 C 0.161134 3.479622 0.280951 0.000000 0.000000 0.000000
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 3347.9 date: Fri Nov 21 03:02:56 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.31982E-07
Largest S eigenvalue : 8.49937E-06
Time after variat. SCF: 2963.2
Time prior to 1st pass: 2963.2
Total DFT energy = -535.491402637709
One electron energy = -1881.152100315255
Coulomb energy = 836.488698835701
Exchange-Corr. energy = -72.237959943177
Nuclear repulsion energy = 581.409958785022
Numeric. integr. density = 79.999991469849
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000133 0.000239 0.000104
2 C -2.313534 2.941534 4.270311 -0.001073 -0.000030 0.000612
3 C -0.976322 1.897836 2.057269 0.002611 0.000280 -0.002341
4 C 0.161134 3.479622 0.280951 0.000000 0.000000 0.000000
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 3378.6 date: Fri Nov 21 03:03:26 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28847E-07
Largest S eigenvalue : 8.42538E-06
Time after variat. SCF: 2991.6
Time prior to 1st pass: 2991.6
Total DFT energy = -535.491399671414
One electron energy = -1881.072371382148
Coulomb energy = 836.450997431384
Exchange-Corr. energy = -72.238406218979
Nuclear repulsion energy = 581.368380498330
Numeric. integr. density = 79.999991064279
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 -0.000112 -0.000229 -0.000091
2 C -2.313534 2.941534 4.270311 0.001109 -0.000017 -0.000613
3 C -0.996322 1.897836 2.057269 -0.002910 -0.000243 0.002147
4 C 0.161134 3.479622 0.280951 0.000000 0.000000 0.000000
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 3409.0 date: Fri Nov 21 03:03:57 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.32964E-07
Largest S eigenvalue : 8.53764E-06
Time after variat. SCF: 3020.0
Time prior to 1st pass: 3020.0
Total DFT energy = -535.491381630815
One electron energy = -1881.071988737361
Coulomb energy = 836.449604887765
Exchange-Corr. energy = -72.238032389405
Nuclear repulsion energy = 581.369034608186
Numeric. integr. density = 79.999990911609
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000282 -0.000396 -0.000467
2 C -2.313534 2.941534 4.270311 0.000117 -0.001020 -0.000167
3 C -0.986322 1.907836 2.057269 0.000113 0.006826 -0.000210
4 C 0.161134 3.479622 0.280951 0.000000 0.000000 0.000000
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 3450.4 date: Fri Nov 21 03:04:38 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.26549E-07
Largest S eigenvalue : 8.37367E-06
Time after variat. SCF: 3058.3
Time prior to 1st pass: 3058.3
Total DFT energy = -535.491381501947
One electron energy = -1881.154042294296
Coulomb energy = 836.490917514883
Exchange-Corr. energy = -72.238369211098
Nuclear repulsion energy = 581.410112488563
Numeric. integr. density = 79.999991626543
Total iterative time = 24.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 -0.000259 0.000404 0.000476
2 C -2.313534 2.941534 4.270311 -0.000079 0.000980 0.000174
3 C -0.986322 1.887836 2.057269 -0.000391 -0.006913 -0.000020
4 C 0.161134 3.479622 0.280951 0.000000 0.000000 0.000000
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 3497.1 date: Fri Nov 21 03:05:25 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30180E-07
Largest S eigenvalue : 8.44284E-06
Time after variat. SCF: 3096.6
Time prior to 1st pass: 3096.6
Total DFT energy = -535.491389602670
One electron energy = -1881.041361916666
Coulomb energy = 836.435069213974
Exchange-Corr. energy = -72.238207057956
Nuclear repulsion energy = 581.353110157978
Numeric. integr. density = 79.999991249827
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000113 -0.000416 -0.000005
2 C -2.313534 2.941534 4.270311 0.000643 -0.000016 -0.001720
3 C -0.986322 1.897836 2.067269 -0.002395 -0.000081 0.004919
4 C 0.161134 3.479622 0.280951 0.000000 0.000000 0.000000
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 3527.4 date: Fri Nov 21 03:05:55 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29940E-07
Largest S eigenvalue : 8.47414E-06
Time after variat. SCF: 3124.9
Time prior to 1st pass: 3124.9
Total DFT energy = -535.491387873008
One electron energy = -1881.184052784464
Coulomb energy = 836.505075486155
Exchange-Corr. energy = -72.238179804356
Nuclear repulsion energy = 581.425769229657
Numeric. integr. density = 79.999991268619
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 -0.000091 0.000423 0.000017
2 C -2.313534 2.941534 4.270311 -0.000579 -0.000045 0.001697
3 C -0.986322 1.897836 2.047269 0.002097 0.000153 -0.005103
4 C 0.161134 3.479622 0.280951 0.000000 0.000000 0.000000
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 3557.8 date: Fri Nov 21 03:06:26 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30054E-07
Largest S eigenvalue : 8.45044E-06
Time after variat. SCF: 3153.3
Time prior to 1st pass: 3153.3
Total DFT energy = -535.491400875400
One electron energy = -1881.098508637127
Coulomb energy = 836.463073924837
Exchange-Corr. energy = -72.238114838519
Nuclear repulsion energy = 581.382148675409
Numeric. integr. density = 79.999989567214
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000014 -0.000042 -0.000006
2 C -2.313534 2.941534 4.270311 -0.000093 -0.000004 0.000214
3 C -0.986322 1.897836 2.057269 -0.001275 -0.000377 0.000632
4 C 0.171134 3.479622 0.280951 0.002841 -0.000007 -0.002472
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 3589.5 date: Fri Nov 21 03:06:57 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.31473E-07
Largest S eigenvalue : 8.46799E-06
Time after variat. SCF: 3182.9
Time prior to 1st pass: 3182.9
Total DFT energy = -535.491400343340
One electron energy = -1881.126168189180
Coulomb energy = 836.476723759350
Exchange-Corr. energy = -72.238251028690
Nuclear repulsion energy = 581.396295115180
Numeric. integr. density = 79.999992898970
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000007 0.000053 0.000018
2 C -2.313534 2.941534 4.270311 0.000126 -0.000037 -0.000202
3 C -0.986322 1.897836 2.057269 0.000978 0.000401 -0.000838
4 C 0.151134 3.479622 0.280951 -0.002884 0.000015 0.002399
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 3621.2 date: Fri Nov 21 03:07:29 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.33578E-07
Largest S eigenvalue : 8.50269E-06
Time after variat. SCF: 3212.6
Time prior to 1st pass: 3212.6
Total DFT energy = -535.491377451937
One electron energy = -1880.917213506068
Coulomb energy = 836.372523734979
Exchange-Corr. energy = -72.237046534472
Nuclear repulsion energy = 581.290358853624
Numeric. integr. density = 79.999991367924
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000011 -0.000039 0.000003
2 C -2.313534 2.941534 4.270311 0.000029 0.000230 0.000003
3 C -0.986322 1.897836 2.057269 -0.000773 -0.001979 0.000854
4 C 0.161134 3.489622 0.280951 -0.000043 0.007477 0.000311
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 3654.5 date: Fri Nov 21 03:08:02 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.26047E-07
Largest S eigenvalue : 8.41045E-06
Time after variat. SCF: 3242.2
Time prior to 1st pass: 3242.2
Total DFT energy = -535.491378119464
One electron energy = -1881.308322119573
Coulomb energy = 836.567697305671
Exchange-Corr. energy = -72.239345385416
Nuclear repulsion energy = 581.488592079854
Numeric. integr. density = 79.999991117151
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000010 0.000051 0.000011
2 C -2.313534 2.941534 4.270311 0.000006 -0.000272 0.000011
3 C -0.986322 1.897836 2.057269 0.000494 0.002004 -0.001076
4 C 0.161134 3.469622 0.280951 -0.000022 -0.007334 -0.000339
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 3686.2 date: Fri Nov 21 03:08:34 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.31260E-07
Largest S eigenvalue : 8.47159E-06
Time after variat. SCF: 3271.8
Time prior to 1st pass: 3271.8
Total DFT energy = -535.491387983611
One electron energy = -1881.124077957479
Coulomb energy = 836.475240542762
Exchange-Corr. energy = -72.238207783962
Nuclear repulsion energy = 581.395657215068
Numeric. integr. density = 79.999993599559
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000001 0.000082 0.000024
2 C -2.313534 2.941534 4.270311 0.000224 -0.000033 -0.000314
3 C -0.986322 1.897836 2.057269 0.000582 0.000600 -0.001920
4 C 0.161134 3.479622 0.290951 -0.002449 0.000308 0.005236
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 3718.6 date: Fri Nov 21 03:09:06 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29081E-07
Largest S eigenvalue : 8.44279E-06
Time after variat. SCF: 3301.3
Time prior to 1st pass: 3301.3
Total DFT energy = -535.491387118926
One electron energy = -1881.101482027563
Coulomb energy = 836.464962117772
Exchange-Corr. energy = -72.238181033359
Nuclear repulsion energy = 581.383313824225
Numeric. integr. density = 79.999988691619
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000020 -0.000071 -0.000012
2 C -2.313534 2.941534 4.270311 -0.000187 -0.000007 0.000326
3 C -0.986322 1.897836 2.057269 -0.000854 -0.000553 0.001700
4 C 0.161134 3.479622 0.270951 0.002419 -0.000345 -0.005329
5 C 1.400201 2.419840 -1.754051 0.000000 0.000000 0.000000
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 3750.3 date: Fri Nov 21 03:09:38 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.33267E-07
Largest S eigenvalue : 8.45218E-06
Time after variat. SCF: 3330.8
Time prior to 1st pass: 3330.8
Total DFT energy = -535.491399260223
One electron energy = -1881.037688491585
Coulomb energy = 836.433299394604
Exchange-Corr. energy = -72.238046016290
Nuclear repulsion energy = 581.351035853049
Numeric. integr. density = 79.999991456653
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000007 0.000046 0.000005
2 C -2.313534 2.941534 4.270311 0.000061 -0.000104 0.000027
3 C -0.986322 1.897836 2.057269 -0.000272 -0.000164 0.000238
4 C 0.161134 3.479622 0.280951 -0.001315 0.000594 0.001119
5 C 1.410201 2.419840 -1.754051 0.003106 0.000170 -0.002733
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 3782.9 date: Fri Nov 21 03:10:11 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29026E-07
Largest S eigenvalue : 8.46050E-06
Time after variat. SCF: 3361.5
Time prior to 1st pass: 3361.5
Total DFT energy = -535.491401083389
One electron energy = -1881.186890627582
Coulomb energy = 836.506458331260
Exchange-Corr. energy = -72.238316477914
Nuclear repulsion energy = 581.427347690847
Numeric. integr. density = 79.999991062039
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000014 -0.000036 0.000007
2 C -2.313534 2.941534 4.270311 -0.000027 0.000063 -0.000013
3 C -0.986322 1.897836 2.057269 -0.000025 0.000177 -0.000434
4 C 0.161134 3.479622 0.280951 0.001269 -0.000561 -0.001202
5 C 1.390201 2.419840 -1.754051 -0.002929 -0.000159 0.002892
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 3817.5 date: Fri Nov 21 03:10:45 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.31981E-07
Largest S eigenvalue : 8.45606E-06
Time after variat. SCF: 3392.0
Time prior to 1st pass: 3392.0
Total DFT energy = -535.491383223751
One electron energy = -1880.956075769382
Coulomb energy = 836.391660202271
Exchange-Corr. energy = -72.237630277975
Nuclear repulsion energy = 581.310662621335
Numeric. integr. density = 79.999991675506
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000021 -0.000030 -0.000011
2 C -2.313534 2.941534 4.270311 -0.000032 0.000007 0.000087
3 C -0.986322 1.897836 2.057269 -0.000056 0.000489 -0.000214
4 C 0.161134 3.479622 0.280951 0.000240 -0.001616 -0.000521
5 C 1.400201 2.429840 -1.754051 0.000298 0.006532 0.000023
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 3861.0 date: Fri Nov 21 03:11:29 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.27621E-07
Largest S eigenvalue : 8.45613E-06
Time after variat. SCF: 3432.5
Time prior to 1st pass: 3432.5
Total DFT energy = -535.491382692011
One electron energy = -1881.269984642555
Coulomb energy = 836.548861658008
Exchange-Corr. energy = -72.238765830080
Nuclear repulsion energy = 581.468506122617
Numeric. integr. density = 79.999990801172
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000001 0.000039 0.000024
2 C -2.313534 2.941534 4.270311 0.000066 -0.000046 -0.000072
3 C -0.986322 1.897836 2.057269 -0.000242 -0.000479 0.000022
4 C 0.161134 3.479622 0.280951 -0.000281 0.001660 0.000448
5 C 1.400201 2.409840 -1.754051 -0.000095 -0.006660 0.000096
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 3903.9 date: Fri Nov 21 03:12:12 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28588E-07
Largest S eigenvalue : 8.45432E-06
Time after variat. SCF: 3473.1
Time prior to 1st pass: 3473.1
Total DFT energy = -535.491385290496
One electron energy = -1881.223692056860
Coulomb energy = 836.524482873390
Exchange-Corr. energy = -72.238476291332
Nuclear repulsion energy = 581.446300184306
Numeric. integr. density = 79.999990636705
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000007 -0.000060 0.000002
2 C -2.313534 2.941534 4.270311 0.000043 0.000106 0.000034
3 C -0.986322 1.897836 2.057269 0.000202 0.000299 -0.000545
4 C 0.161134 3.479622 0.280951 0.001131 -0.000981 -0.002511
5 C 1.400201 2.419840 -1.744051 -0.002725 0.000042 0.005730
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 3937.1 date: Fri Nov 21 03:12:45 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.32044E-07
Largest S eigenvalue : 8.45757E-06
Time after variat. SCF: 3503.7
Time prior to 1st pass: 3503.7
Total DFT energy = -535.491386864625
One electron energy = -1881.001602454267
Coulomb energy = 836.415606723489
Exchange-Corr. energy = -72.237904430294
Nuclear repulsion energy = 581.332513296448
Numeric. integr. density = 79.999991822003
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000014 0.000070 0.000010
2 C -2.313534 2.941534 4.270311 -0.000009 -0.000145 -0.000020
3 C -0.986322 1.897836 2.057269 -0.000495 -0.000284 0.000347
4 C 0.161134 3.479622 0.280951 -0.001137 0.000988 0.002398
5 C 1.400201 2.419840 -1.764051 0.002894 0.000014 -0.005545
6 C 1.532425 -0.200141 -2.075750 0.000000 0.000000 0.000000
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 3970.1 date: Fri Nov 21 03:13:18 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29093E-07
Largest S eigenvalue : 8.48186E-06
Time after variat. SCF: 3534.2
Time prior to 1st pass: 3534.2
Total DFT energy = -535.491406917012
One electron energy = -1881.069691567792
Coulomb energy = 836.448208267179
Exchange-Corr. energy = -72.238128058030
Nuclear repulsion energy = 581.368204441630
Numeric. integr. density = 79.999991113449
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000019 -0.000028 -0.000012
2 C -2.313534 2.941534 4.270311 -0.000014 -0.000001 0.000048
3 C -0.986322 1.897836 2.057269 -0.000186 -0.000159 -0.000109
4 C 0.161134 3.479622 0.280951 0.000072 0.000217 -0.000136
5 C 1.400201 2.419840 -1.754051 -0.000726 0.000202 0.000398
6 C 1.542425 -0.200141 -2.075750 0.002435 0.000154 -0.002802
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 4016.8 date: Fri Nov 21 03:14:05 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.32263E-07
Largest S eigenvalue : 8.43501E-06
Time after variat. SCF: 3575.4
Time prior to 1st pass: 3575.4
Total DFT energy = -535.491394321659
One electron energy = -1881.154802285881
Coulomb energy = 836.491506318326
Exchange-Corr. energy = -72.238233355962
Nuclear repulsion energy = 581.410135001858
Numeric. integr. density = 79.999991331132
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000002 0.000038 0.000025
2 C -2.313534 2.941534 4.270311 0.000048 -0.000039 -0.000034
3 C -0.986322 1.897836 2.057269 -0.000110 0.000172 -0.000085
4 C 0.161134 3.479622 0.280951 -0.000122 -0.000174 0.000075
5 C 1.400201 2.419840 -1.754051 0.000911 -0.000212 -0.000247
6 C 1.522425 -0.200141 -2.075750 -0.003684 -0.000154 0.002041
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 4060.2 date: Fri Nov 21 03:14:48 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29145E-07
Largest S eigenvalue : 8.47505E-06
Time after variat. SCF: 3616.7
Time prior to 1st pass: 3616.7
Total DFT energy = -535.491382042247
One electron energy = -1881.081355190774
Coulomb energy = 836.455050779237
Exchange-Corr. energy = -72.238246796213
Nuclear repulsion energy = 581.373169165503
Numeric. integr. density = 79.999991959644
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000015 0.000030 -0.000001
2 C -2.313534 2.941534 4.270311 0.000029 -0.000089 -0.000013
3 C -0.986322 1.897836 2.057269 -0.000331 -0.000481 0.000165
4 C 0.161134 3.479622 0.280951 0.000435 -0.000135 -0.000762
5 C 1.400201 2.419840 -1.754051 -0.000136 -0.003044 0.000320
6 C 1.532425 -0.190141 -2.075750 -0.000483 0.006779 -0.000392
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 4104.3 date: Fri Nov 21 03:15:32 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30415E-07
Largest S eigenvalue : 8.43663E-06
Time after variat. SCF: 3657.9
Time prior to 1st pass: 3657.9
Total DFT energy = -535.491382638420
One electron energy = -1881.144704294809
Coulomb energy = 836.485510904397
Exchange-Corr. energy = -72.238161123775
Nuclear repulsion energy = 581.405971875768
Numeric. integr. density = 79.999990532889
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000006 -0.000020 0.000014
2 C -2.313534 2.941534 4.270311 0.000006 0.000049 0.000026
3 C -0.986322 1.897836 2.057269 0.000033 0.000493 -0.000357
4 C 0.161134 3.479622 0.280951 -0.000480 0.000176 0.000696
5 C 1.400201 2.419840 -1.754051 0.000327 0.002917 -0.000184
6 C 1.532425 -0.210141 -2.075750 -0.000792 -0.006663 -0.000325
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 4147.8 date: Fri Nov 21 03:16:16 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.23637E-07
Largest S eigenvalue : 8.42073E-06
Time after variat. SCF: 3699.1
Time prior to 1st pass: 3699.1
Total DFT energy = -535.491394023211
One electron energy = -1881.174023829692
Coulomb energy = 836.501607387576
Exchange-Corr. energy = -72.238407500547
Nuclear repulsion energy = 581.419429919454
Numeric. integr. density = 79.999991884350
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 -0.000003 0.000050 0.000030
2 C -2.313534 2.941534 4.270311 0.000050 -0.000046 -0.000054
3 C -0.986322 1.897836 2.057269 -0.000146 0.000225 -0.000122
4 C 0.161134 3.479622 0.280951 -0.000109 -0.000281 0.000117
5 C 1.400201 2.419840 -1.754051 0.000369 -0.000435 -0.001018
6 C 1.532425 -0.200141 -2.065750 -0.003041 -0.000049 0.004757
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 4193.6 date: Fri Nov 21 03:17:01 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.36730E-07
Largest S eigenvalue : 8.49292E-06
Time after variat. SCF: 3740.3
Time prior to 1st pass: 3740.3
Total DFT energy = -535.491386360669
One electron energy = -1881.051468144734
Coulomb energy = 836.438604552866
Exchange-Corr. energy = -72.237978129050
Nuclear repulsion energy = 581.359455360250
Numeric. integr. density = 79.999990479287
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000025 -0.000041 -0.000017
2 C -2.313534 2.941534 4.270311 -0.000016 0.000008 0.000069
3 C -0.986322 1.897836 2.057269 -0.000150 -0.000212 -0.000073
4 C 0.161134 3.479622 0.280951 0.000062 0.000324 -0.000177
5 C 1.400201 2.419840 -1.754051 -0.000185 0.000422 0.001171
6 C 1.532425 -0.200141 -2.085750 0.001802 0.000016 -0.005533
7 O 2.849742 -1.230127 -4.046441 0.000000 0.000000 0.000000
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 4237.1 date: Fri Nov 21 03:17:45 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30271E-07
Largest S eigenvalue : 8.45160E-06
Time after variat. SCF: 3781.5
Time prior to 1st pass: 3781.5
Total DFT energy = -535.491405779655
One electron energy = -1880.934842718455
Coulomb energy = 836.379034688186
Exchange-Corr. energy = -72.237576130040
Nuclear repulsion energy = 581.301978380653
Numeric. integr. density = 79.999991069423
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 -0.000005 0.000080 0.000037
2 C -2.313534 2.941534 4.270311 0.000040 -0.000078 -0.000041
3 C -0.986322 1.897836 2.057269 -0.000194 0.000047 -0.000032
4 C 0.161134 3.479622 0.280951 0.000047 0.000025 -0.000035
5 C 1.400201 2.419840 -1.754051 0.000087 0.000051 0.000203
6 C 1.532425 -0.200141 -2.075750 -0.001668 0.000513 0.000613
7 O 2.859742 -1.230127 -4.046441 0.001951 0.000851 -0.002489
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 4273.4 date: Fri Nov 21 03:18:21 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29391E-07
Largest S eigenvalue : 8.46040E-06
Time after variat. SCF: 3813.4
Time prior to 1st pass: 3813.4
Total DFT energy = -535.491406222625
One electron energy = -1881.290205297392
Coulomb energy = 836.561044339328
Exchange-Corr. energy = -72.238821910641
Nuclear repulsion energy = 581.476576646081
Numeric. integr. density = 79.999991473061
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000025 -0.000067 -0.000023
2 C -2.313534 2.941534 4.270311 -0.000004 0.000032 0.000052
3 C -0.986322 1.897836 2.057269 -0.000103 -0.000034 -0.000161
4 C 0.161134 3.479622 0.280951 -0.000095 0.000017 -0.000027
5 C 1.400201 2.419840 -1.754051 0.000098 -0.000071 -0.000054
6 C 1.532425 -0.200141 -2.075750 0.000416 -0.000491 -0.001382
7 O 2.839742 -1.230127 -4.046441 -0.001916 -0.000807 0.002477
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 4307.4 date: Fri Nov 21 03:18:55 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29677E-07
Largest S eigenvalue : 8.44947E-06
Time after variat. SCF: 3845.2
Time prior to 1st pass: 3845.2
Total DFT energy = -535.491389936276
One electron energy = -1881.192927016878
Coulomb energy = 836.505924113911
Exchange-Corr. energy = -72.239930467299
Nuclear repulsion energy = 581.435543433989
Numeric. integr. density = 79.999990457355
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000014 0.000006 0.000002
2 C -2.313534 2.941534 4.270311 -0.000004 0.000000 0.000042
3 C -0.986322 1.897836 2.057269 -0.000128 0.000009 -0.000130
4 C 0.161134 3.479622 0.280951 -0.000066 -0.000008 0.000034
5 C 1.400201 2.419840 -1.754051 0.000399 -0.000249 -0.000401
6 C 1.532425 -0.200141 -2.075750 -0.000403 -0.001408 -0.000743
7 O 2.849742 -1.220127 -4.046441 0.000843 0.004722 -0.001152
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 4341.4 date: Fri Nov 21 03:19:29 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29965E-07
Largest S eigenvalue : 8.46197E-06
Time after variat. SCF: 3877.0
Time prior to 1st pass: 3877.0
Total DFT energy = -535.491390375167
One electron energy = -1881.032464960737
Coulomb energy = 836.434301085384
Exchange-Corr. energy = -72.236463848495
Nuclear repulsion energy = 581.343237348681
Numeric. integr. density = 79.999992128213
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000008 0.000004 0.000011
2 C -2.313534 2.941534 4.270311 0.000039 -0.000041 -0.000028
3 C -0.986322 1.897836 2.057269 -0.000169 0.000004 -0.000063
4 C 0.161134 3.479622 0.280951 0.000018 0.000052 -0.000095
5 C 1.400201 2.419840 -1.754051 -0.000211 0.000228 0.000546
6 C 1.532425 -0.200141 -2.075750 -0.000847 0.001433 -0.000016
7 O 2.849742 -1.240127 -4.046441 -0.000752 -0.004636 0.001073
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 4379.7 date: Fri Nov 21 03:20:07 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30313E-07
Largest S eigenvalue : 8.44741E-06
Time after variat. SCF: 3908.7
Time prior to 1st pass: 3908.7
Total DFT energy = -535.491395874088
One electron energy = -1881.359391284228
Coulomb energy = 836.595898181530
Exchange-Corr. energy = -72.239016739346
Nuclear repulsion energy = 581.511113967955
Numeric. integr. density = 79.999992072289
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000033 -0.000096 -0.000033
2 C -2.313534 2.941534 4.270311 -0.000023 0.000056 0.000068
3 C -0.986322 1.897836 2.057269 -0.000094 -0.000045 -0.000200
4 C 0.161134 3.479622 0.280951 -0.000034 0.000011 0.000055
5 C 1.400201 2.419840 -1.754051 0.000242 -0.000133 -0.000059
6 C 1.532425 -0.200141 -2.075750 0.000364 -0.000749 -0.002261
7 O 2.849742 -1.230127 -4.036441 -0.002472 -0.001107 0.003948
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 4423.6 date: Fri Nov 21 03:20:51 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29350E-07
Largest S eigenvalue : 8.46451E-06
Time after variat. SCF: 3940.7
Time prior to 1st pass: 3940.7
Total DFT energy = -535.491395644790
One electron energy = -1880.866383669555
Coulomb energy = 836.344455571889
Exchange-Corr. energy = -72.237383523778
Nuclear repulsion energy = 581.267915976654
Numeric. integr. density = 79.999990499705
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 -0.000012 0.000107 0.000047
2 C -2.313534 2.941534 4.270311 0.000059 -0.000100 -0.000056
3 C -0.986322 1.897836 2.057269 -0.000203 0.000057 0.000007
4 C 0.161134 3.479622 0.280951 -0.000015 0.000032 -0.000116
5 C 1.400201 2.419840 -1.754051 -0.000055 0.000112 0.000209
6 C 1.532425 -0.200141 -2.075750 -0.001585 0.000752 0.001469
7 O 2.849742 -1.230127 -4.056441 0.002511 0.001206 -0.003933
8 C 0.341014 -1.809811 -0.329742 0.000000 0.000000 0.000000
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 4462.4 date: Fri Nov 21 03:21:30 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.36822E-07
Largest S eigenvalue : 8.51424E-06
Time after variat. SCF: 3972.5
Time prior to 1st pass: 3972.5
Total DFT energy = -535.491383551406
One electron energy = -1881.122678630576
Coulomb energy = 836.475172196472
Exchange-Corr. energy = -72.238119417460
Nuclear repulsion energy = 581.394242300158
Numeric. integr. density = 79.999993301112
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 -0.000009 0.000025 0.000009
2 C -2.313534 2.941534 4.270311 0.000094 -0.000030 0.000007
3 C -0.986322 1.897836 2.057269 -0.000058 0.000403 -0.000136
4 C 0.161134 3.479622 0.280951 -0.000216 -0.000038 0.000243
5 C 1.400201 2.419840 -1.754051 0.000245 -0.000324 -0.000130
6 C 1.532425 -0.200141 -2.075750 -0.001734 -0.000244 0.000278
7 O 2.849742 -1.230127 -4.046441 -0.000122 -0.000088 0.000303
8 C 0.351014 -1.809811 -0.329742 0.004674 0.000083 -0.001901
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 4506.7 date: Fri Nov 21 03:22:15 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.23654E-07
Largest S eigenvalue : 8.40294E-06
Time after variat. SCF: 4014.6
Time prior to 1st pass: 4014.6
Total DFT energy = -535.491419685179
One electron energy = -1881.101611025695
Coulomb energy = 836.464456622293
Exchange-Corr. energy = -72.238238049718
Nuclear repulsion energy = 581.383972767941
Numeric. integr. density = 79.999989159220
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000030 -0.000015 0.000003
2 C -2.313534 2.941534 4.270311 -0.000060 -0.000008 0.000009
3 C -0.986322 1.897836 2.057269 -0.000238 -0.000391 -0.000059
4 C 0.161134 3.479622 0.280951 0.000168 0.000083 -0.000304
5 C 1.400201 2.419840 -1.754051 -0.000060 0.000305 0.000280
6 C 1.532425 -0.200141 -2.075750 0.000475 0.000263 -0.001014
7 O 2.849742 -1.230127 -4.046441 0.000178 0.000114 -0.000327
8 C 0.331014 -1.809811 -0.329742 -0.001051 -0.000105 0.002696
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 4552.0 date: Fri Nov 21 03:23:00 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.27951E-07
Largest S eigenvalue : 8.43751E-06
Time after variat. SCF: 4056.9
Time prior to 1st pass: 4056.9
Total DFT energy = -535.491383504958
One electron energy = -1881.152869523743
Coulomb energy = 836.491459745768
Exchange-Corr. energy = -72.238486495605
Nuclear repulsion energy = 581.408512768622
Numeric. integr. density = 79.999991301544
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000008 0.000034 0.000011
2 C -2.313534 2.941534 4.270311 0.000028 -0.000089 -0.000017
3 C -0.986322 1.897836 2.057269 0.000015 -0.000090 -0.000367
4 C 0.161134 3.479622 0.280951 -0.000077 0.000062 0.000058
5 C 1.400201 2.419840 -1.754051 -0.000023 -0.000386 0.000210
6 C 1.532425 -0.200141 -2.075750 -0.001322 -0.001765 0.000634
7 O 2.849742 -1.230127 -4.046441 0.000173 0.000122 -0.000230
8 C 0.341014 -1.799811 -0.329742 0.001911 0.006483 0.000609
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 4597.2 date: Fri Nov 21 03:23:45 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.31727E-07
Largest S eigenvalue : 8.47553E-06
Time after variat. SCF: 4099.0
Time prior to 1st pass: 4099.0
Total DFT energy = -535.491382770941
One electron energy = -1881.073630448736
Coulomb energy = 836.449260569024
Exchange-Corr. energy = -72.237917912892
Nuclear repulsion energy = 581.370905021663
Numeric. integr. density = 79.999991200291
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000013 -0.000024 0.000001
2 C -2.313534 2.941534 4.270311 0.000006 0.000050 0.000032
3 C -0.986322 1.897836 2.057269 -0.000311 0.000100 0.000171
4 C 0.161134 3.479622 0.280951 0.000030 -0.000020 -0.000120
5 C 1.400201 2.419840 -1.754051 0.000208 0.000366 -0.000060
6 C 1.532425 -0.200141 -2.075750 0.000047 0.001777 -0.001358
7 O 2.849742 -1.230127 -4.046441 -0.000119 -0.000093 0.000205
8 C 0.341014 -1.819811 -0.329742 0.001722 -0.006630 0.000162
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 4641.6 date: Fri Nov 21 03:24:29 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.32669E-07
Largest S eigenvalue : 8.43541E-06
Time after variat. SCF: 4141.1
Time prior to 1st pass: 4141.1
Total DFT energy = -535.491384760647
One electron energy = -1881.090993289737
Coulomb energy = 836.459590091987
Exchange-Corr. energy = -72.238393591010
Nuclear repulsion energy = 581.378412028113
Numeric. integr. density = 79.999987312598
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000013 -0.000025 -0.000017
2 C -2.313534 2.941534 4.270311 0.000020 -0.000011 0.000084
3 C -0.986322 1.897836 2.057269 -0.000211 -0.000632 0.000001
4 C 0.161134 3.479622 0.280951 0.000249 0.000109 -0.000477
5 C 1.400201 2.419840 -1.754051 -0.000085 0.000480 0.000433
6 C 1.532425 -0.200141 -2.075750 0.000003 0.000301 -0.002038
7 O 2.849742 -1.230127 -4.046441 0.000330 0.000187 -0.000392
8 C 0.341014 -1.809811 -0.319742 -0.000494 0.000234 0.005848
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 4685.9 date: Fri Nov 21 03:25:14 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.27231E-07
Largest S eigenvalue : 8.47970E-06
Time after variat. SCF: 4183.1
Time prior to 1st pass: 4183.1
Total DFT energy = -535.491392717650
One electron energy = -1881.134277263100
Coulomb energy = 836.480554015181
Exchange-Corr. energy = -72.237990355992
Nuclear repulsion energy = 581.400320886261
Numeric. integr. density = 79.999994957907
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000009 0.000034 0.000030
2 C -2.313534 2.941534 4.270311 0.000013 -0.000028 -0.000069
3 C -0.986322 1.897836 2.057269 -0.000085 0.000643 -0.000197
4 C 0.161134 3.479622 0.280951 -0.000297 -0.000063 0.000415
5 C 1.400201 2.419840 -1.754051 0.000270 -0.000499 -0.000283
6 C 1.532425 -0.200141 -2.075750 -0.001283 -0.000301 0.001311
7 O 2.849742 -1.230127 -4.046441 -0.000279 -0.000161 0.000369
8 C 0.341014 -1.809811 -0.339742 0.004104 -0.000217 -0.005033
9 O 0.337225 -4.385569 -0.381945 0.000000 0.000000 0.000000
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 4730.3 date: Fri Nov 21 03:25:58 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29234E-07
Largest S eigenvalue : 8.47384E-06
Time after variat. SCF: 4225.2
Time prior to 1st pass: 4225.2
Total DFT energy = -535.491444033199
One electron energy = -1881.128781660957
Coulomb energy = 836.478771475462
Exchange-Corr. energy = -72.238430394270
Nuclear repulsion energy = 581.396996546567
Numeric. integr. density = 79.999991334547
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000009 -0.000004 0.000006
2 C -2.313534 2.941534 4.270311 0.000025 -0.000031 -0.000003
3 C -0.986322 1.897836 2.057269 -0.000120 -0.000059 -0.000066
4 C 0.161134 3.479622 0.280951 -0.000039 0.000038 -0.000022
5 C 1.400201 2.419840 -1.754051 0.000105 0.000012 0.000140
6 C 1.532425 -0.200141 -2.075750 -0.000603 -0.000169 -0.000322
7 O 2.849742 -1.230127 -4.046441 0.000064 -0.000003 -0.000108
8 C 0.341014 -1.809811 -0.329742 0.001374 -0.000034 0.000577
9 O 0.347225 -4.385569 -0.381945 -0.002505 -0.000040 -0.000726
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 4764.8 date: Fri Nov 21 03:26:33 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30413E-07
Largest S eigenvalue : 8.43737E-06
Time after variat. SCF: 4257.6
Time prior to 1st pass: 4257.6
Total DFT energy = -535.491380993913
One electron energy = -1881.095489279849
Coulomb energy = 836.460974959010
Exchange-Corr. energy = -72.237965590384
Nuclear repulsion energy = 581.381098917309
Numeric. integr. density = 79.999991183657
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000012 0.000016 0.000007
2 C -2.313534 2.941534 4.270311 0.000010 -0.000014 0.000014
3 C -0.986322 1.897836 2.057269 -0.000176 0.000072 -0.000128
4 C 0.161134 3.479622 0.280951 -0.000010 0.000005 -0.000039
5 C 1.400201 2.419840 -1.754051 0.000080 -0.000031 0.000011
6 C 1.532425 -0.200141 -2.075750 -0.000653 0.000198 -0.000428
7 O 2.849742 -1.230127 -4.046441 -0.000009 0.000032 0.000082
8 C 0.341014 -1.809811 -0.329742 0.002249 -0.000001 0.000212
9 O 0.327225 -4.385569 -0.381945 -0.003809 0.000116 -0.000022
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 4799.3 date: Fri Nov 21 03:27:07 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29519E-07
Largest S eigenvalue : 8.45712E-06
Time after variat. SCF: 4290.0
Time prior to 1st pass: 4290.0
Total DFT energy = -535.491389722400
One electron energy = -1881.363270997044
Coulomb energy = 836.595941755788
Exchange-Corr. energy = -72.239292303902
Nuclear repulsion energy = 581.515231822757
Numeric. integr. density = 79.999992062718
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000027 -0.000027 -0.000019
2 C -2.313534 2.941534 4.270311 -0.000016 0.000006 0.000058
3 C -0.986322 1.897836 2.057269 -0.000155 0.000014 -0.000114
4 C 0.161134 3.479622 0.280951 -0.000014 -0.000034 -0.000048
5 C 1.400201 2.419840 -1.754051 0.000074 0.000072 0.000104
6 C 1.532425 -0.200141 -2.075750 -0.000589 -0.000503 -0.000441
7 O 2.849742 -1.230127 -4.046441 -0.000014 0.000103 0.000065
8 C 0.341014 -1.809811 -0.329742 0.001786 -0.002934 0.000572
9 O 0.337225 -4.375569 -0.381945 -0.003245 0.005009 0.000721
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 4835.0 date: Fri Nov 21 03:27:43 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30121E-07
Largest S eigenvalue : 8.45442E-06
Time after variat. SCF: 4322.4
Time prior to 1st pass: 4322.4
Total DFT energy = -535.491391028374
One electron energy = -1880.863266715736
Coulomb energy = 836.344735950034
Exchange-Corr. energy = -72.237125888092
Nuclear repulsion energy = 581.264265625420
Numeric. integr. density = 79.999990441977
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 -0.000006 0.000038 0.000032
2 C -2.313534 2.941534 4.270311 0.000051 -0.000049 -0.000044
3 C -0.986322 1.897836 2.057269 -0.000142 -0.000003 -0.000079
4 C 0.161134 3.479622 0.280951 -0.000034 0.000077 -0.000014
5 C 1.400201 2.419840 -1.754051 0.000112 -0.000089 0.000045
6 C 1.532425 -0.200141 -2.075750 -0.000669 0.000522 -0.000307
7 O 2.849742 -1.230127 -4.046441 0.000068 -0.000074 -0.000090
8 C 0.341014 -1.809811 -0.329742 0.001835 0.002770 0.000215
9 O 0.337225 -4.395569 -0.381945 -0.003066 -0.004803 -0.001491
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 4869.5 date: Fri Nov 21 03:28:17 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29831E-07
Largest S eigenvalue : 8.44833E-06
Time after variat. SCF: 4354.7
Time prior to 1st pass: 4354.7
Total DFT energy = -535.491402058103
One electron energy = -1880.988025432525
Coulomb energy = 836.411744352416
Exchange-Corr. energy = -72.236880745246
Nuclear repulsion energy = 581.321759767253
Numeric. integr. density = 79.999991453581
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000013 0.000006 -0.000001
2 C -2.313534 2.941534 4.270311 0.000013 -0.000027 0.000021
3 C -0.986322 1.897836 2.057269 -0.000091 0.000040 -0.000135
4 C 0.161134 3.479622 0.280951 -0.000027 0.000006 -0.000038
5 C 1.400201 2.419840 -1.754051 0.000141 -0.000030 0.000051
6 C 1.532425 -0.200141 -2.075750 -0.000614 0.000281 -0.000356
7 O 2.849742 -1.230127 -4.046441 -0.000024 0.000026 0.000054
8 C 0.341014 -1.809811 -0.329742 0.002000 -0.000142 -0.000587
9 O 0.337225 -4.385569 -0.371945 -0.003506 0.001105 0.002919
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 4903.9 date: Fri Nov 21 03:28:52 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29813E-07
Largest S eigenvalue : 8.46320E-06
Time after variat. SCF: 4387.0
Time prior to 1st pass: 4387.0
Total DFT energy = -535.491394378459
One electron energy = -1881.237332922803
Coulomb energy = 836.528444560461
Exchange-Corr. energy = -72.239519119278
Nuclear repulsion energy = 581.457013103160
Numeric. integr. density = 79.999990975720
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000008 0.000005 0.000013
2 C -2.313534 2.941534 4.270311 0.000022 -0.000014 -0.000007
3 C -0.986322 1.897836 2.057269 -0.000205 -0.000027 -0.000059
4 C 0.161134 3.479622 0.280951 -0.000021 0.000038 -0.000023
5 C 1.400201 2.419840 -1.754051 0.000044 0.000013 0.000099
6 C 1.532425 -0.200141 -2.075750 -0.000644 -0.000252 -0.000395
7 O 2.849742 -1.230127 -4.046441 0.000080 0.000001 -0.000082
8 C 0.341014 -1.809811 -0.329742 0.001622 0.000099 0.001379
9 O 0.337225 -4.385569 -0.391945 -0.002803 -0.001064 -0.003732
10 C 0.476590 -5.747223 -2.716777 0.000000 0.000000 0.000000
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 4940.4 date: Fri Nov 21 03:29:28 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29388E-07
Largest S eigenvalue : 8.44600E-06
Time after variat. SCF: 4419.3
Time prior to 1st pass: 4419.3
Total DFT energy = -535.491371294715
One electron energy = -1881.120500562620
Coulomb energy = 836.474663406705
Exchange-Corr. energy = -72.238286075011
Nuclear repulsion energy = 581.392751936211
Numeric. integr. density = 79.999990819958
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000010 0.000006 0.000006
2 C -2.313534 2.941534 4.270311 0.000023 -0.000024 -0.000001
3 C -0.986322 1.897836 2.057269 -0.000137 0.000027 -0.000091
4 C 0.161134 3.479622 0.280951 -0.000021 0.000003 -0.000040
5 C 1.400201 2.419840 -1.754051 0.000082 -0.000002 0.000088
6 C 1.532425 -0.200141 -2.075750 -0.000594 -0.000000 -0.000398
7 O 2.849742 -1.230127 -4.046441 -0.000004 0.000021 0.000003
8 C 0.341014 -1.809811 -0.329742 0.001720 0.000056 0.000398
9 O 0.337225 -4.385569 -0.381945 -0.003676 0.000015 -0.000286
10 C 0.486590 -5.747223 -2.716777 0.007390 0.000038 -0.000008
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 4975.0 date: Fri Nov 21 03:30:03 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30250E-07
Largest S eigenvalue : 8.46517E-06
Time after variat. SCF: 4451.9
Time prior to 1st pass: 4451.9
Total DFT energy = -535.491401977099
One electron energy = -1881.104366545917
Coulomb energy = 836.465300228783
Exchange-Corr. energy = -72.238104053138
Nuclear repulsion energy = 581.385768393174
Numeric. integr. density = 79.999991718786
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000011 0.000006 0.000007
2 C -2.313534 2.941534 4.270311 0.000013 -0.000022 0.000012
3 C -0.986322 1.897836 2.057269 -0.000160 -0.000015 -0.000102
4 C 0.161134 3.479622 0.280951 -0.000028 0.000039 -0.000020
5 C 1.400201 2.419840 -1.754051 0.000103 -0.000016 0.000062
6 C 1.532425 -0.200141 -2.075750 -0.000662 0.000028 -0.000352
7 O 2.849742 -1.230127 -4.046441 0.000060 0.000007 -0.000029
8 C 0.341014 -1.809811 -0.329742 0.001901 -0.000105 0.000395
9 O 0.337225 -4.385569 -0.381945 -0.002639 0.000073 -0.000464
10 C 0.466590 -5.747223 -2.716777 -0.004288 -0.000069 0.000135
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 5010.7 date: Fri Nov 21 03:30:38 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29688E-07
Largest S eigenvalue : 8.45419E-06
Time after variat. SCF: 4484.3
Time prior to 1st pass: 4484.3
Total DFT energy = -535.491387125777
One electron energy = -1881.283822176166
Coulomb energy = 836.550591392151
Exchange-Corr. energy = -72.237980827971
Nuclear repulsion energy = 581.479824486208
Numeric. integr. density = 79.999991326765
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000008 0.000012 0.000010
2 C -2.313534 2.941534 4.270311 0.000020 -0.000025 0.000004
3 C -0.986322 1.897836 2.057269 -0.000142 -0.000006 -0.000094
4 C 0.161134 3.479622 0.280951 -0.000031 0.000043 -0.000020
5 C 1.400201 2.419840 -1.754051 0.000115 -0.000021 0.000054
6 C 1.532425 -0.200141 -2.075750 -0.000657 0.000049 -0.000337
7 O 2.849742 -1.230127 -4.046441 0.000008 -0.000077 -0.000025
8 C 0.341014 -1.809811 -0.329742 0.001844 -0.000409 0.000047
9 O 0.337225 -4.385569 -0.381945 -0.003152 -0.000945 -0.000688
10 C 0.476590 -5.737223 -2.716777 0.001561 0.005566 -0.000672
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 5050.3 date: Fri Nov 21 03:31:18 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29949E-07
Largest S eigenvalue : 8.45733E-06
Time after variat. SCF: 4516.8
Time prior to 1st pass: 4516.8
Total DFT energy = -535.491386243950
One electron energy = -1880.941756729035
Coulomb energy = 836.389709642556
Exchange-Corr. energy = -72.238406319691
Nuclear repulsion energy = 581.299067162219
Numeric. integr. density = 79.999991170620
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000013 -0.000001 0.000002
2 C -2.313534 2.941534 4.270311 0.000015 -0.000016 0.000009
3 C -0.986322 1.897836 2.057269 -0.000155 0.000018 -0.000100
4 C 0.161134 3.479622 0.280951 -0.000017 0.000001 -0.000041
5 C 1.400201 2.419840 -1.754051 0.000070 0.000004 0.000096
6 C 1.532425 -0.200141 -2.075750 -0.000599 -0.000021 -0.000413
7 O 2.849742 -1.230127 -4.046441 0.000047 0.000104 -0.000001
8 C 0.341014 -1.809811 -0.329742 0.001779 0.000355 0.000741
9 O 0.337225 -4.385569 -0.381945 -0.003158 0.001025 -0.000085
10 C 0.476590 -5.757223 -2.716777 0.001425 -0.005719 0.000945
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 5094.3 date: Fri Nov 21 03:32:02 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29532E-07
Largest S eigenvalue : 8.45235E-06
Time after variat. SCF: 4549.3
Time prior to 1st pass: 4549.3
Total DFT energy = -535.491389568371
One electron energy = -1881.228747252850
Coulomb energy = 836.522115971032
Exchange-Corr. energy = -72.237895131104
Nuclear repulsion energy = 581.453136844550
Numeric. integr. density = 79.999991884985
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000007 0.000008 0.000011
2 C -2.313534 2.941534 4.270311 0.000021 -0.000016 0.000001
3 C -0.986322 1.897836 2.057269 -0.000147 0.000006 -0.000085
4 C 0.161134 3.479622 0.280951 -0.000035 0.000048 -0.000014
5 C 1.400201 2.419840 -1.754051 0.000109 -0.000019 0.000051
6 C 1.532425 -0.200141 -2.075750 -0.000657 0.000096 -0.000292
7 O 2.849742 -1.230127 -4.046441 0.000041 -0.000026 -0.000055
8 C 0.341014 -1.809811 -0.329742 0.001803 -0.000217 0.000400
9 O 0.337225 -4.385569 -0.381945 -0.003053 -0.000533 -0.002230
10 C 0.476590 -5.747223 -2.706777 0.001447 -0.000812 0.004884
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 5129.8 date: Fri Nov 21 03:32:38 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30117E-07
Largest S eigenvalue : 8.45917E-06
Time after variat. SCF: 4581.8
Time prior to 1st pass: 4581.8
Total DFT energy = -535.491391813097
One electron energy = -1880.996936389432
Coulomb energy = 836.418225933534
Exchange-Corr. energy = -72.238498304810
Nuclear repulsion energy = 581.325816947610
Numeric. integr. density = 79.999990687218
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000014 0.000003 0.000001
2 C -2.313534 2.941534 4.270311 0.000013 -0.000025 0.000012
3 C -0.986322 1.897836 2.057269 -0.000150 0.000007 -0.000109
4 C 0.161134 3.479622 0.280951 -0.000013 -0.000003 -0.000047
5 C 1.400201 2.419840 -1.754051 0.000077 0.000002 0.000098
6 C 1.532425 -0.200141 -2.075750 -0.000599 -0.000066 -0.000458
7 O 2.849742 -1.230127 -4.046441 0.000014 0.000054 0.000028
8 C 0.341014 -1.809811 -0.329742 0.001819 0.000165 0.000389
9 O 0.337225 -4.385569 -0.381945 -0.003255 0.000588 0.001424
10 C 0.476590 -5.747223 -2.726777 0.001557 0.000807 -0.004636
11 C -0.884758 -0.711198 1.721307 0.000000 0.000000 0.000000
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 5173.8 date: Fri Nov 21 03:33:22 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.22243E-07
Largest S eigenvalue : 8.35746E-06
Time after variat. SCF: 4614.4
Time prior to 1st pass: 4614.4
Total DFT energy = -535.491396145865
One electron energy = -1881.193866242414
Coulomb energy = 836.509833546932
Exchange-Corr. energy = -72.238653750656
Nuclear repulsion energy = 581.431290300274
Numeric. integr. density = 79.999991386139
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000017 0.000020 0.000056
2 C -2.313534 2.941534 4.270311 0.000002 0.000173 0.000019
3 C -0.986322 1.897836 2.057269 -0.000940 -0.000100 0.000191
4 C 0.161134 3.479622 0.280951 0.000121 -0.000103 -0.000136
5 C 1.400201 2.419840 -1.754051 0.000035 0.000065 0.000140
6 C 1.532425 -0.200141 -2.075750 -0.000791 -0.000150 -0.000093
7 O 2.849742 -1.230127 -4.046441 0.000074 -0.000004 -0.000014
8 C 0.341014 -1.809811 -0.329742 0.000561 0.000455 0.001409
9 O 0.337225 -4.385569 -0.381945 -0.003107 0.000175 -0.000352
10 C 0.476590 -5.747223 -2.716777 0.001530 -0.000053 0.000096
11 C -0.874758 -0.711198 1.721307 0.003393 0.000237 -0.002266
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 5226.1 date: Fri Nov 21 03:34:14 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.38919E-07
Largest S eigenvalue : 8.56261E-06
Time after variat. SCF: 4646.8
Time prior to 1st pass: 4646.8
Total DFT energy = -535.491405276989
One electron energy = -1881.030636153258
Coulomb energy = 836.429889223272
Exchange-Corr. energy = -72.237711899217
Nuclear repulsion energy = 581.347053552214
Numeric. integr. density = 79.999991152348
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000004 -0.000009 -0.000043
2 C -2.313534 2.941534 4.270311 0.000031 -0.000215 -0.000007
3 C -0.986322 1.897836 2.057269 0.000642 0.000120 -0.000383
4 C 0.161134 3.479622 0.280951 -0.000168 0.000147 0.000074
5 C 1.400201 2.419840 -1.754051 0.000150 -0.000082 0.000009
6 C 1.532425 -0.200141 -2.075750 -0.000466 0.000176 -0.000653
7 O 2.849742 -1.230127 -4.046441 -0.000019 0.000032 -0.000012
8 C 0.341014 -1.809811 -0.329742 0.003059 -0.000494 -0.000599
9 O 0.337225 -4.385569 -0.381945 -0.003204 -0.000087 -0.000404
10 C 0.476590 -5.747223 -2.716777 0.001501 -0.000007 0.000123
11 C -0.894758 -0.711198 1.721307 -0.002477 -0.000310 0.002829
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 5271.6 date: Fri Nov 21 03:34:59 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.23411E-07
Largest S eigenvalue : 8.32581E-06
Time after variat. SCF: 4679.2
Time prior to 1st pass: 4679.2
Total DFT energy = -535.491377942253
One electron energy = -1881.196989704159
Coulomb energy = 836.511779154259
Exchange-Corr. energy = -72.238631678051
Nuclear repulsion energy = 581.432464285698
Numeric. integr. density = 79.999990799280
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 -0.000002 0.000067 0.000031
2 C -2.313534 2.941534 4.270311 0.000132 -0.000306 -0.000204
3 C -0.986322 1.897836 2.057269 -0.000003 -0.003230 -0.000490
4 C 0.161134 3.479622 0.280951 -0.000366 -0.000421 0.000481
5 C 1.400201 2.419840 -1.754051 0.000216 -0.000301 -0.000132
6 C 1.532425 -0.200141 -2.075750 -0.000528 0.000632 -0.000502
7 O 2.849742 -1.230127 -4.046441 -0.000020 -0.000071 0.000046
8 C 0.341014 -1.809811 -0.329742 0.001919 -0.001486 0.000155
9 O 0.337225 -4.385569 -0.381945 -0.002911 -0.000460 -0.000834
10 C 0.476590 -5.747223 -2.716777 0.001530 -0.000051 0.000156
11 C -0.884758 -0.701198 1.721307 0.000719 0.007226 0.000277
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 5315.4 date: Fri Nov 21 03:35:43 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.36155E-07
Largest S eigenvalue : 8.58831E-06
Time after variat. SCF: 4711.7
Time prior to 1st pass: 4711.7
Total DFT energy = -535.491377719293
One electron energy = -1881.028993027614
Coulomb energy = 836.428641120487
Exchange-Corr. energy = -72.237776869949
Nuclear repulsion energy = 581.346751057784
Numeric. integr. density = 79.999991695426
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000023 -0.000055 -0.000017
2 C -2.313534 2.941534 4.270311 -0.000095 0.000260 0.000214
3 C -0.986322 1.897836 2.057269 -0.000289 0.003127 0.000280
4 C 0.161134 3.479622 0.280951 0.000316 0.000461 -0.000539
5 C 1.400201 2.419840 -1.754051 -0.000031 0.000283 0.000281
6 C 1.532425 -0.200141 -2.075750 -0.000727 -0.000603 -0.000250
7 O 2.849742 -1.230127 -4.046441 0.000075 0.000099 -0.000071
8 C 0.341014 -1.809811 -0.329742 0.001695 0.001436 0.000651
9 O 0.337225 -4.385569 -0.381945 -0.003403 0.000553 0.000080
10 C 0.476590 -5.747223 -2.716777 0.001501 -0.000010 0.000063
11 C -0.884758 -0.721198 1.721307 0.000174 -0.007167 0.000328
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 5358.8 date: Fri Nov 21 03:36:27 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.34334E-07
Largest S eigenvalue : 8.53832E-06
Time after variat. SCF: 4744.2
Time prior to 1st pass: 4744.2
Total DFT energy = -535.491384193829
One electron energy = -1880.984116774136
Coulomb energy = 836.408177027800
Exchange-Corr. energy = -72.237663118757
Nuclear repulsion energy = 581.322218671264
Numeric. integr. density = 79.999992025164
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000058 -0.000016 -0.000033
2 C -2.313534 2.941534 4.270311 0.000029 -0.000350 -0.000047
3 C -0.986322 1.897836 2.057269 0.000147 0.000032 -0.001179
4 C 0.161134 3.479622 0.280951 -0.000150 0.000174 0.000261
5 C 1.400201 2.419840 -1.754051 0.000165 -0.000139 -0.000068
6 C 1.532425 -0.200141 -2.075750 -0.000333 0.000293 -0.000778
7 O 2.849742 -1.230127 -4.046441 0.000010 0.000038 0.000043
8 C 0.341014 -1.809811 -0.329742 0.002761 -0.000835 -0.001912
9 O 0.337225 -4.385569 -0.381945 -0.003094 -0.000179 -0.000359
10 C 0.476590 -5.747223 -2.716777 0.001514 -0.000017 0.000123
11 C -0.884758 -0.711198 1.731307 -0.002080 -0.000089 0.005700
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 5403.4 date: Fri Nov 21 03:37:11 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.25956E-07
Largest S eigenvalue : 8.37678E-06
Time after variat. SCF: 4776.7
Time prior to 1st pass: 4776.7
Total DFT energy = -535.491389949080
One electron energy = -1881.241150646616
Coulomb energy = 836.531894824065
Exchange-Corr. energy = -72.238722028050
Nuclear repulsion energy = 581.456587901520
Numeric. integr. density = 79.999990448347
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 -0.000037 0.000027 0.000046
2 C -2.313534 2.941534 4.270311 0.000007 0.000307 0.000061
3 C -0.986322 1.897836 2.057269 -0.000443 -0.000014 0.000988
4 C 0.161134 3.479622 0.280951 0.000102 -0.000130 -0.000324
5 C 1.400201 2.419840 -1.754051 0.000020 0.000122 0.000218
6 C 1.532425 -0.200141 -2.075750 -0.000928 -0.000267 0.000031
7 O 2.849742 -1.230127 -4.046441 0.000045 -0.000010 -0.000068
8 C 0.341014 -1.809811 -0.329742 0.000823 0.000820 0.002753
9 O 0.337225 -4.385569 -0.381945 -0.003219 0.000269 -0.000398
10 C 0.476590 -5.747223 -2.716777 0.001517 -0.000043 0.000096
11 C -0.884758 -0.711198 1.711307 0.003003 -0.000030 -0.005164
12 H -3.142441 1.504619 5.548344 0.000000 0.000000 0.000000
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 5447.8 date: Fri Nov 21 03:37:56 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29634E-07
Largest S eigenvalue : 8.45485E-06
Time after variat. SCF: 4809.2
Time prior to 1st pass: 4809.2
Total DFT energy = -535.491412370307
One electron energy = -1881.137056652059
Coulomb energy = 836.482832022754
Exchange-Corr. energy = -72.238989992823
Nuclear repulsion energy = 581.401802251821
Numeric. integr. density = 79.999991103569
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000203 -0.000031 0.000000
2 C -2.313534 2.941534 4.270311 -0.000943 -0.000534 0.000597
3 C -0.986322 1.897836 2.057269 -0.000095 -0.000104 0.000067
4 C 0.161134 3.479622 0.280951 -0.000023 0.000040 0.000012
5 C 1.400201 2.419840 -1.754051 0.000087 -0.000013 0.000071
6 C 1.532425 -0.200141 -2.075750 -0.000622 0.000011 -0.000376
7 O 2.849742 -1.230127 -4.046441 0.000027 0.000013 -0.000015
8 C 0.341014 -1.809811 -0.329742 0.001803 -0.000030 0.000400
9 O 0.337225 -4.385569 -0.381945 -0.003156 0.000047 -0.000377
10 C 0.476590 -5.747223 -2.716777 0.001516 -0.000031 0.000109
11 C -0.884758 -0.711198 1.721307 0.000444 -0.000023 0.000288
12 H -3.132441 1.504619 5.548344 0.000709 0.000645 -0.000782
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 5493.9 date: Fri Nov 21 03:38:42 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30006E-07
Largest S eigenvalue : 8.45741E-06
Time after variat. SCF: 4841.7
Time prior to 1st pass: 4841.7
Total DFT energy = -535.491412042451
One electron energy = -1881.088250288573
Coulomb energy = 836.457293421127
Exchange-Corr. energy = -72.237386728899
Nuclear repulsion energy = 581.376931553894
Numeric. integr. density = 79.999991390844
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 -0.000182 0.000046 0.000013
2 C -2.313534 2.941534 4.270311 0.000982 0.000484 -0.000579
3 C -0.986322 1.897836 2.057269 -0.000201 0.000115 -0.000260
4 C 0.161134 3.479622 0.280951 -0.000024 0.000004 -0.000074
5 C 1.400201 2.419840 -1.754051 0.000099 -0.000005 0.000079
6 C 1.532425 -0.200141 -2.075750 -0.000634 0.000017 -0.000374
7 O 2.849742 -1.230127 -4.046441 0.000027 0.000015 -0.000011
8 C 0.341014 -1.809811 -0.329742 0.001819 -0.000020 0.000393
9 O 0.337225 -4.385569 -0.381945 -0.003155 0.000041 -0.000380
10 C 0.476590 -5.747223 -2.716777 0.001516 -0.000030 0.000110
11 C -0.884758 -0.711198 1.721307 0.000464 -0.000021 0.000284
12 H -3.152441 1.504619 5.548344 -0.000746 -0.000623 0.000769
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 5528.6 date: Fri Nov 21 03:39:16 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29569E-07
Largest S eigenvalue : 8.47356E-06
Time after variat. SCF: 4874.2
Time prior to 1st pass: 4874.2
Total DFT energy = -535.491406466389
One electron energy = -1881.138516573091
Coulomb energy = 836.485183824622
Exchange-Corr. energy = -72.239933038613
Nuclear repulsion energy = 581.401859320692
Numeric. integr. density = 79.999991148353
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 -0.000121 -0.000477 0.000187
2 C -2.313534 2.941534 4.270311 -0.000516 -0.001367 0.000838
3 C -0.986322 1.897836 2.057269 -0.000120 0.000063 -0.000151
4 C 0.161134 3.479622 0.280951 -0.000021 0.000007 -0.000037
5 C 1.400201 2.419840 -1.754051 0.000094 0.000001 0.000074
6 C 1.532425 -0.200141 -2.075750 -0.000627 0.000009 -0.000377
7 O 2.849742 -1.230127 -4.046441 0.000025 0.000017 -0.000009
8 C 0.341014 -1.809811 -0.329742 0.001801 -0.000020 0.000411
9 O 0.337225 -4.385569 -0.381945 -0.003155 0.000048 -0.000378
10 C 0.476590 -5.747223 -2.716777 0.001515 -0.000032 0.000107
11 C -0.884758 -0.711198 1.721307 0.000457 -0.000001 0.000282
12 H -3.142441 1.514619 5.548344 0.000616 0.001745 -0.000956
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 5574.7 date: Fri Nov 21 03:40:03 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30070E-07
Largest S eigenvalue : 8.43815E-06
Time after variat. SCF: 4906.7
Time prior to 1st pass: 4906.7
Total DFT energy = -535.491406760852
One electron energy = -1881.086951441961
Coulomb energy = 836.455026075412
Exchange-Corr. energy = -72.236450211877
Nuclear repulsion energy = 581.376968817575
Numeric. integr. density = 79.999991346634
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000141 0.000484 -0.000173
2 C -2.313534 2.941534 4.270311 0.000532 0.001308 -0.000796
3 C -0.986322 1.897836 2.057269 -0.000176 -0.000050 -0.000045
4 C 0.161134 3.479622 0.280951 -0.000027 0.000037 -0.000025
5 C 1.400201 2.419840 -1.754051 0.000092 -0.000019 0.000075
6 C 1.532425 -0.200141 -2.075750 -0.000629 0.000019 -0.000373
7 O 2.849742 -1.230127 -4.046441 0.000030 0.000011 -0.000017
8 C 0.341014 -1.809811 -0.329742 0.001821 -0.000031 0.000380
9 O 0.337225 -4.385569 -0.381945 -0.003156 0.000041 -0.000379
10 C 0.476590 -5.747223 -2.716777 0.001516 -0.000028 0.000112
11 C -0.884758 -0.711198 1.721307 0.000451 -0.000044 0.000290
12 H -3.142441 1.494619 5.548344 -0.000629 -0.001706 0.000920
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 5620.1 date: Fri Nov 21 03:40:48 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29985E-07
Largest S eigenvalue : 8.46897E-06
Time after variat. SCF: 4939.2
Time prior to 1st pass: 4939.2
Total DFT energy = -535.491408534697
One electron energy = -1881.073879675970
Coulomb energy = 836.449781342778
Exchange-Corr. energy = -72.236964984760
Nuclear repulsion energy = 581.369654783255
Numeric. integr. density = 79.999991236936
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 -0.000001 0.000034 0.000216
2 C -2.313534 2.941534 4.270311 0.000599 0.000754 -0.001495
3 C -0.986322 1.897836 2.057269 0.000018 0.000180 -0.000205
4 C 0.161134 3.479622 0.280951 0.000017 -0.000011 -0.000072
5 C 1.400201 2.419840 -1.754051 0.000090 -0.000002 0.000072
6 C 1.532425 -0.200141 -2.075750 -0.000629 0.000017 -0.000368
7 O 2.849742 -1.230127 -4.046441 0.000026 0.000016 -0.000011
8 C 0.341014 -1.809811 -0.329742 0.001815 -0.000016 0.000387
9 O 0.337225 -4.385569 -0.381945 -0.003155 0.000038 -0.000381
10 C 0.476590 -5.747223 -2.716777 0.001516 -0.000029 0.000110
11 C -0.884758 -0.711198 1.721307 0.000456 -0.000016 0.000275
12 H -3.142441 1.504619 5.558344 -0.000783 -0.000934 0.001438
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 5661.3 date: Fri Nov 21 03:41:29 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29654E-07
Largest S eigenvalue : 8.44281E-06
Time after variat. SCF: 4971.6
Time prior to 1st pass: 4971.6
Total DFT energy = -535.491408453123
One electron energy = -1881.151550475002
Coulomb energy = 836.490410535657
Exchange-Corr. energy = -72.239417551245
Nuclear repulsion energy = 581.409149037468
Numeric. integr. density = 79.999991247169
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000022 -0.000019 -0.000202
2 C -2.313534 2.941534 4.270311 -0.000579 -0.000822 0.001518
3 C -0.986322 1.897836 2.057269 -0.000317 -0.000169 0.000012
4 C 0.161134 3.479622 0.280951 -0.000065 0.000055 0.000010
5 C 1.400201 2.419840 -1.754051 0.000096 -0.000016 0.000078
6 C 1.532425 -0.200141 -2.075750 -0.000627 0.000011 -0.000382
7 O 2.849742 -1.230127 -4.046441 0.000029 0.000013 -0.000015
8 C 0.341014 -1.809811 -0.329742 0.001807 -0.000033 0.000405
9 O 0.337225 -4.385569 -0.381945 -0.003156 0.000050 -0.000377
10 C 0.476590 -5.747223 -2.716777 0.001515 -0.000032 0.000109
11 C -0.884758 -0.711198 1.721307 0.000453 -0.000029 0.000297
12 H -3.142441 1.504619 5.538344 0.000767 0.000974 -0.001456
13 H 0.071792 5.503131 0.532168 0.000000 0.000000 0.000000
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 5713.1 date: Fri Nov 21 03:42:21 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29821E-07
Largest S eigenvalue : 8.45851E-06
Time after variat. SCF: 5004.1
Time prior to 1st pass: 5004.1
Total DFT energy = -535.491414324460
One electron energy = -1881.110642104363
Coulomb energy = 836.469427025014
Exchange-Corr. energy = -72.238333023443
Nuclear repulsion energy = 581.388133778333
Numeric. integr. density = 79.999991527245
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000009 0.000020 0.000007
2 C -2.313534 2.941534 4.270311 -0.000002 -0.000040 -0.000018
3 C -0.986322 1.897836 2.057269 -0.000103 -0.000120 -0.000129
4 C 0.161134 3.479622 0.280951 -0.000453 0.000115 0.000082
5 C 1.400201 2.419840 -1.754051 0.000121 0.000141 0.000094
6 C 1.532425 -0.200141 -2.075750 -0.000588 0.000021 -0.000324
7 O 2.849742 -1.230127 -4.046441 0.000024 0.000024 -0.000008
8 C 0.341014 -1.809811 -0.329742 0.001804 -0.000020 0.000396
9 O 0.337225 -4.385569 -0.381945 -0.003159 0.000042 -0.000381
10 C 0.476590 -5.747223 -2.716777 0.001515 -0.000031 0.000108
11 C -0.884758 -0.711198 1.721307 0.000480 -0.000039 0.000329
12 H -3.142441 1.504619 5.548344 -0.000013 0.000012 -0.000004
13 H 0.081792 5.503131 0.532168 0.000332 -0.000106 -0.000149
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 5756.2 date: Fri Nov 21 03:43:04 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29874E-07
Largest S eigenvalue : 8.45383E-06
Time after variat. SCF: 5036.5
Time prior to 1st pass: 5036.5
Total DFT energy = -535.491413996609
One electron energy = -1881.114621485262
Coulomb energy = 836.470686087439
Exchange-Corr. energy = -72.238038930968
Nuclear repulsion energy = 581.390560332182
Numeric. integr. density = 79.999990977226
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000012 -0.000011 0.000006
2 C -2.313534 2.941534 4.270311 0.000037 -0.000001 0.000032
3 C -0.986322 1.897836 2.057269 -0.000194 0.000132 -0.000064
4 C 0.161134 3.479622 0.280951 0.000405 -0.000086 -0.000143
5 C 1.400201 2.419840 -1.754051 0.000066 -0.000159 0.000055
6 C 1.532425 -0.200141 -2.075750 -0.000669 0.000005 -0.000426
7 O 2.849742 -1.230127 -4.046441 0.000031 0.000004 -0.000018
8 C 0.341014 -1.809811 -0.329742 0.001817 -0.000031 0.000397
9 O 0.337225 -4.385569 -0.381945 -0.003152 0.000047 -0.000376
10 C 0.476590 -5.747223 -2.716777 0.001516 -0.000029 0.000111
11 C -0.884758 -0.711198 1.721307 0.000428 -0.000005 0.000243
12 H -3.142441 1.504619 5.548344 -0.000018 0.000005 -0.000004
13 H 0.061792 5.503131 0.532168 -0.000363 0.000121 0.000149
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 5797.1 date: Fri Nov 21 03:43:45 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28971E-07
Largest S eigenvalue : 8.44068E-06
Time after variat. SCF: 5069.0
Time prior to 1st pass: 5069.0
Total DFT energy = -535.491396881420
One electron energy = -1881.058596491539
Coulomb energy = 836.442104211866
Exchange-Corr. energy = -72.236156090228
Nuclear repulsion energy = 581.361251488481
Numeric. integr. density = 79.999991589590
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000015 0.000038 0.000002
2 C -2.313534 2.941534 4.270311 0.000021 -0.000040 0.000002
3 C -0.986322 1.897836 2.057269 -0.000150 -0.000167 -0.000103
4 C 0.161134 3.479622 0.280951 0.000084 -0.003273 -0.000360
5 C 1.400201 2.419840 -1.754051 0.000095 -0.000093 0.000065
6 C 1.532425 -0.200141 -2.075750 -0.000628 0.000001 -0.000378
7 O 2.849742 -1.230127 -4.046441 0.000020 0.000022 0.000000
8 C 0.341014 -1.809811 -0.329742 0.001812 -0.000024 0.000398
9 O 0.337225 -4.385569 -0.381945 -0.003158 0.000080 -0.000384
10 C 0.476590 -5.747223 -2.716777 0.001517 -0.000024 0.000112
11 C -0.884758 -0.711198 1.721307 0.000450 -0.000062 0.000286
12 H -3.142441 1.504619 5.548344 -0.000017 0.000003 -0.000002
13 H 0.071792 5.513131 0.532168 -0.000124 0.003534 0.000347
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 5838.5 date: Fri Nov 21 03:44:26 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30674E-07
Largest S eigenvalue : 8.47102E-06
Time after variat. SCF: 5101.5
Time prior to 1st pass: 5101.5
Total DFT energy = -535.491396486673
One electron energy = -1881.167115841023
Coulomb energy = 836.498258845361
Exchange-Corr. energy = -72.240238951316
Nuclear repulsion energy = 581.417699460305
Numeric. integr. density = 79.999990940534
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000007 -0.000027 0.000011
2 C -2.313534 2.941534 4.270311 0.000014 -0.000001 0.000012
3 C -0.986322 1.897836 2.057269 -0.000147 0.000179 -0.000091
4 C 0.161134 3.479622 0.280951 -0.000138 0.003424 0.000315
5 C 1.400201 2.419840 -1.754051 0.000091 0.000074 0.000084
6 C 1.532425 -0.200141 -2.075750 -0.000628 0.000028 -0.000373
7 O 2.849742 -1.230127 -4.046441 0.000035 0.000006 -0.000026
8 C 0.341014 -1.809811 -0.329742 0.001810 -0.000027 0.000394
9 O 0.337225 -4.385569 -0.381945 -0.003154 0.000007 -0.000374
10 C 0.476590 -5.747223 -2.716777 0.001515 -0.000037 0.000107
11 C -0.884758 -0.711198 1.721307 0.000457 0.000018 0.000287
12 H -3.142441 1.504619 5.548344 -0.000014 0.000014 -0.000006
13 H 0.071792 5.493131 0.532168 0.000100 -0.003639 -0.000364
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 5874.5 date: Fri Nov 21 03:45:02 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29611E-07
Largest S eigenvalue : 8.44830E-06
Time after variat. SCF: 5133.9
Time prior to 1st pass: 5133.9
Total DFT energy = -535.491413221567
One electron energy = -1881.112872838538
Coulomb energy = 836.469486756140
Exchange-Corr. energy = -72.237831698660
Nuclear repulsion energy = 581.389804559491
Numeric. integr. density = 79.999991213267
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000009 -0.000011 0.000006
2 C -2.313534 2.941534 4.270311 -0.000006 0.000003 0.000012
3 C -0.986322 1.897836 2.057269 -0.000172 0.000209 -0.000017
4 C 0.161134 3.479622 0.280951 0.000092 -0.000306 -0.000602
5 C 1.400201 2.419840 -1.754051 0.000101 -0.000257 0.000080
6 C 1.532425 -0.200141 -2.075750 -0.000578 0.000005 -0.000383
7 O 2.849742 -1.230127 -4.046441 0.000032 -0.000001 -0.000019
8 C 0.341014 -1.809811 -0.329742 0.001812 -0.000031 0.000388
9 O 0.337225 -4.385569 -0.381945 -0.003160 0.000051 -0.000378
10 C 0.476590 -5.747223 -2.716777 0.001516 -0.000030 0.000109
11 C -0.884758 -0.711198 1.721307 0.000499 -0.000008 0.000268
12 H -3.142441 1.504619 5.548344 -0.000016 0.000003 -0.000001
13 H 0.071792 5.503131 0.542168 -0.000164 0.000360 0.000521
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 5909.0 date: Fri Nov 21 03:45:37 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30052E-07
Largest S eigenvalue : 8.46352E-06
Time after variat. SCF: 5166.3
Time prior to 1st pass: 5166.3
Total DFT energy = -535.491413258301
One electron energy = -1881.112432323153
Coulomb energy = 836.470642743574
Exchange-Corr. energy = -72.238539832624
Nuclear repulsion energy = 581.388916153903
Numeric. integr. density = 79.999991299972
Total iterative time = 14.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000012 0.000021 0.000007
2 C -2.313534 2.941534 4.270311 0.000040 -0.000043 0.000003
3 C -0.986322 1.897836 2.057269 -0.000125 -0.000197 -0.000175
4 C 0.161134 3.479622 0.280951 -0.000140 0.000337 0.000537
5 C 1.400201 2.419840 -1.754051 0.000085 0.000240 0.000068
6 C 1.532425 -0.200141 -2.075750 -0.000679 0.000022 -0.000367
7 O 2.849742 -1.230127 -4.046441 0.000024 0.000029 -0.000007
8 C 0.341014 -1.809811 -0.329742 0.001810 -0.000020 0.000405
9 O 0.337225 -4.385569 -0.381945 -0.003151 0.000038 -0.000380
10 C 0.476590 -5.747223 -2.716777 0.001516 -0.000031 0.000109
11 C -0.884758 -0.711198 1.721307 0.000409 -0.000036 0.000305
12 H -3.142441 1.504619 5.548344 -0.000015 0.000014 -0.000007
13 H 0.071792 5.503131 0.522168 0.000135 -0.000349 -0.000518
14 H 2.325477 3.617924 -3.134571 0.000000 0.000000 0.000000
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 5944.6 date: Fri Nov 21 03:46:12 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29557E-07
Largest S eigenvalue : 8.45619E-06
Time after variat. SCF: 5198.7
Time prior to 1st pass: 5198.7
Total DFT energy = -535.491410758123
One electron energy = -1881.089102491655
Coulomb energy = 836.457592063093
Exchange-Corr. energy = -72.237302934801
Nuclear repulsion energy = 581.377402605239
Numeric. integr. density = 79.999991375919
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000011 0.000006 0.000007
2 C -2.313534 2.941534 4.270311 0.000023 -0.000037 0.000004
3 C -0.986322 1.897836 2.057269 -0.000110 0.000013 -0.000043
4 C 0.161134 3.479622 0.280951 -0.000069 -0.000081 0.000077
5 C 1.400201 2.419840 -1.754051 -0.000848 -0.000713 0.000993
6 C 1.532425 -0.200141 -2.075750 -0.000606 0.000014 -0.000349
7 O 2.849742 -1.230127 -4.046441 0.000015 0.000014 -0.000051
8 C 0.341014 -1.809811 -0.329742 0.001840 -0.000023 0.000420
9 O 0.337225 -4.385569 -0.381945 -0.003157 0.000051 -0.000381
10 C 0.476590 -5.747223 -2.716777 0.001516 -0.000028 0.000113
11 C -0.884758 -0.711198 1.721307 0.000449 -0.000011 0.000280
12 H -3.142441 1.504619 5.548344 -0.000019 0.000013 -0.000006
13 H 0.071792 5.503131 0.532168 -0.000041 0.000005 -0.000026
14 H 2.335477 3.617924 -3.134571 0.000953 0.000771 -0.001034
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 5979.3 date: Fri Nov 21 03:46:47 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30183E-07
Largest S eigenvalue : 8.45537E-06
Time after variat. SCF: 5231.1
Time prior to 1st pass: 5231.1
Total DFT energy = -535.491411307657
One electron energy = -1881.136232674391
Coulomb energy = 836.482556728381
Exchange-Corr. energy = -72.239072282222
Nuclear repulsion energy = 581.401336920576
Numeric. integr. density = 79.999991113662
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000010 0.000005 0.000006
2 C -2.313534 2.941534 4.270311 0.000011 -0.000004 0.000010
3 C -0.986322 1.897836 2.057269 -0.000187 -0.000000 -0.000151
4 C 0.161134 3.479622 0.280951 0.000021 0.000125 -0.000140
5 C 1.400201 2.419840 -1.754051 0.001028 0.000704 -0.000854
6 C 1.532425 -0.200141 -2.075750 -0.000651 0.000015 -0.000400
7 O 2.849742 -1.230127 -4.046441 0.000040 0.000014 0.000024
8 C 0.341014 -1.809811 -0.329742 0.001782 -0.000027 0.000372
9 O 0.337225 -4.385569 -0.381945 -0.003155 0.000037 -0.000376
10 C 0.476590 -5.747223 -2.716777 0.001515 -0.000033 0.000106
11 C -0.884758 -0.711198 1.721307 0.000460 -0.000033 0.000292
12 H -3.142441 1.504619 5.548344 -0.000013 0.000004 -0.000002
13 H 0.071792 5.503131 0.532168 0.000013 -0.000005 0.000025
14 H 2.315477 3.617924 -3.134571 -0.000893 -0.000798 0.001064
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 6014.7 date: Fri Nov 21 03:47:22 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29361E-07
Largest S eigenvalue : 8.45619E-06
Time after variat. SCF: 5263.5
Time prior to 1st pass: 5263.5
Total DFT energy = -535.491407562777
One electron energy = -1881.074892860722
Coulomb energy = 836.450738835040
Exchange-Corr. energy = -72.237013716991
Nuclear repulsion energy = 581.369760179896
Numeric. integr. density = 79.999991456563
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000010 -0.000002 0.000007
2 C -2.313534 2.941534 4.270311 0.000023 -0.000017 -0.000004
3 C -0.986322 1.897836 2.057269 -0.000135 -0.000008 -0.000121
4 C 0.161134 3.479622 0.280951 0.000025 0.000142 -0.000101
5 C 1.400201 2.419840 -1.754051 -0.000612 -0.001534 0.001113
6 C 1.532425 -0.200141 -2.075750 -0.000786 -0.000151 -0.000143
7 O 2.849742 -1.230127 -4.046441 0.000026 0.000035 -0.000010
8 C 0.341014 -1.809811 -0.329742 0.001814 -0.000077 0.000387
9 O 0.337225 -4.385569 -0.381945 -0.003164 0.000039 -0.000371
10 C 0.476590 -5.747223 -2.716777 0.001515 -0.000023 0.000119
11 C -0.884758 -0.711198 1.721307 0.000460 -0.000022 0.000278
12 H -3.142441 1.504619 5.548344 -0.000012 0.000013 -0.000009
13 H 0.071792 5.503131 0.532168 -0.000015 0.000010 0.000004
14 H 2.325477 3.627924 -3.134571 0.000802 0.001592 -0.001127
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 6053.6 date: Fri Nov 21 03:48:01 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30285E-07
Largest S eigenvalue : 8.45537E-06
Time after variat. SCF: 5296.0
Time prior to 1st pass: 5296.0
Total DFT energy = -535.491407350181
One electron energy = -1881.150560955929
Coulomb energy = 836.489465499180
Exchange-Corr. energy = -72.239364384096
Nuclear repulsion energy = 581.409052490663
Numeric. integr. density = 79.999991043734
Total iterative time = 14.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000011 0.000012 0.000006
2 C -2.313534 2.941534 4.270311 0.000011 -0.000024 0.000018
3 C -0.986322 1.897836 2.057269 -0.000162 0.000020 -0.000072
4 C 0.161134 3.479622 0.280951 -0.000073 -0.000099 0.000040
5 C 1.400201 2.419840 -1.754051 0.000814 0.001524 -0.000987
6 C 1.532425 -0.200141 -2.075750 -0.000470 0.000181 -0.000608
7 O 2.849742 -1.230127 -4.046441 0.000029 -0.000007 -0.000017
8 C 0.341014 -1.809811 -0.329742 0.001808 0.000027 0.000405
9 O 0.337225 -4.385569 -0.381945 -0.003147 0.000049 -0.000387
10 C 0.476590 -5.747223 -2.716777 0.001516 -0.000038 0.000100
11 C -0.884758 -0.711198 1.721307 0.000448 -0.000022 0.000295
12 H -3.142441 1.504619 5.548344 -0.000019 0.000004 0.000001
13 H 0.071792 5.503131 0.532168 -0.000014 -0.000010 -0.000005
14 H 2.325477 3.607924 -3.134571 -0.000764 -0.001620 0.001170
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 6092.6 date: Fri Nov 21 03:48:40 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30172E-07
Largest S eigenvalue : 8.45514E-06
Time after variat. SCF: 5328.4
Time prior to 1st pass: 5328.4
Total DFT energy = -535.491406280484
One electron energy = -1881.147685567487
Coulomb energy = 836.488689960678
Exchange-Corr. energy = -72.239517894026
Nuclear repulsion energy = 581.407107220351
Numeric. integr. density = 79.999990995744
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000011 0.000004 0.000006
2 C -2.313534 2.941534 4.270311 0.000015 0.000004 0.000015
3 C -0.986322 1.897836 2.057269 -0.000097 -0.000013 -0.000109
4 C 0.161134 3.479622 0.280951 0.000100 0.000188 -0.000186
5 C 1.400201 2.419840 -1.754051 0.001023 0.001059 -0.001634
6 C 1.532425 -0.200141 -2.075750 -0.000614 -0.000010 -0.000359
7 O 2.849742 -1.230127 -4.046441 -0.000010 0.000016 0.000007
8 C 0.341014 -1.809811 -0.329742 0.001838 -0.000031 0.000398
9 O 0.337225 -4.385569 -0.381945 -0.003158 0.000031 -0.000374
10 C 0.476590 -5.747223 -2.716777 0.001517 -0.000034 0.000106
11 C -0.884758 -0.711198 1.721307 0.000447 -0.000035 0.000288
12 H -3.142441 1.504619 5.548344 -0.000018 0.000002 -0.000006
13 H 0.071792 5.503131 0.532168 -0.000041 -0.000005 -0.000004
14 H 2.325477 3.617924 -3.124571 -0.001034 -0.001174 0.001821
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 6127.4 date: Fri Nov 21 03:49:15 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29508E-07
Largest S eigenvalue : 8.45644E-06
Time after variat. SCF: 5360.8
Time prior to 1st pass: 5360.8
Total DFT energy = -535.491406509052
One electron energy = -1881.077775574208
Coulomb energy = 836.451525489282
Exchange-Corr. energy = -72.236862771454
Nuclear repulsion energy = 581.371706347328
Numeric. integr. density = 79.999991483687
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000010 0.000006 0.000007
2 C -2.313534 2.941534 4.270311 0.000019 -0.000045 -0.000001
3 C -0.986322 1.897836 2.057269 -0.000199 0.000026 -0.000085
4 C 0.161134 3.479622 0.280951 -0.000146 -0.000143 0.000124
5 C 1.400201 2.419840 -1.754051 -0.000813 -0.001047 0.001765
6 C 1.532425 -0.200141 -2.075750 -0.000644 0.000038 -0.000390
7 O 2.849742 -1.230127 -4.046441 0.000066 0.000012 -0.000033
8 C 0.341014 -1.809811 -0.329742 0.001784 -0.000020 0.000394
9 O 0.337225 -4.385569 -0.381945 -0.003153 0.000057 -0.000383
10 C 0.476590 -5.747223 -2.716777 0.001515 -0.000027 0.000113
11 C -0.884758 -0.711198 1.721307 0.000461 -0.000010 0.000285
12 H -3.142441 1.504619 5.548344 -0.000014 0.000015 -0.000002
13 H 0.071792 5.503131 0.532168 0.000011 0.000005 0.000002
14 H 2.325477 3.617924 -3.144571 0.001064 0.001125 -0.001784
15 H 3.538453 0.105941 -5.069475 0.000000 0.000000 0.000000
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 6162.2 date: Fri Nov 21 03:49:50 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30345E-07
Largest S eigenvalue : 8.45859E-06
Time after variat. SCF: 5393.3
Time prior to 1st pass: 5393.3
Total DFT energy = -535.491411303938
One electron energy = -1881.085822089182
Coulomb energy = 836.460442742575
Exchange-Corr. energy = -72.237760093070
Nuclear repulsion energy = 581.371728135740
Numeric. integr. density = 79.999991587258
Total iterative time = 14.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000013 -0.000009 0.000002
2 C -2.313534 2.941534 4.270311 0.000019 -0.000015 0.000005
3 C -0.986322 1.897836 2.057269 -0.000138 0.000001 -0.000113
4 C 0.161134 3.479622 0.280951 -0.000040 0.000011 -0.000019
5 C 1.400201 2.419840 -1.754051 0.000102 -0.000010 0.000056
6 C 1.532425 -0.200141 -2.075750 -0.000781 -0.000157 -0.000193
7 O 2.849742 -1.230127 -4.046441 -0.000758 -0.001128 0.001071
8 C 0.341014 -1.809811 -0.329742 0.001810 -0.000001 0.000432
9 O 0.337225 -4.385569 -0.381945 -0.003158 0.000044 -0.000377
10 C 0.476590 -5.747223 -2.716777 0.001513 -0.000029 0.000114
11 C -0.884758 -0.711198 1.721307 0.000456 -0.000011 0.000304
12 H -3.142441 1.504619 5.548344 -0.000014 0.000012 -0.000006
13 H 0.071792 5.503131 0.532168 -0.000013 -0.000009 -0.000004
14 H 2.325477 3.617924 -3.134571 0.000033 -0.000001 0.000011
15 H 3.548453 0.105941 -5.069475 0.000843 0.001305 -0.001322
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 6222.0 date: Fri Nov 21 03:50:50 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29310E-07
Largest S eigenvalue : 8.45310E-06
Time after variat. SCF: 5425.7
Time prior to 1st pass: 5425.7
Total DFT energy = -535.491409812061
One electron energy = -1881.139530349295
Coulomb energy = 836.479762574394
Exchange-Corr. energy = -72.238618950086
Nuclear repulsion energy = 581.406976912926
Numeric. integr. density = 79.999990930173
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000008 0.000020 0.000011
2 C -2.313534 2.941534 4.270311 0.000016 -0.000025 0.000009
3 C -0.986322 1.897836 2.057269 -0.000159 0.000012 -0.000081
4 C 0.161134 3.479622 0.280951 -0.000008 0.000033 -0.000042
5 C 1.400201 2.419840 -1.754051 0.000084 -0.000008 0.000094
6 C 1.532425 -0.200141 -2.075750 -0.000476 0.000186 -0.000560
7 O 2.849742 -1.230127 -4.046441 0.000798 0.001162 -0.001102
8 C 0.341014 -1.809811 -0.329742 0.001812 -0.000050 0.000360
9 O 0.337225 -4.385569 -0.381945 -0.003154 0.000044 -0.000380
10 C 0.476590 -5.747223 -2.716777 0.001519 -0.000032 0.000105
11 C -0.884758 -0.711198 1.721307 0.000452 -0.000033 0.000269
12 H -3.142441 1.504619 5.548344 -0.000017 0.000005 -0.000002
13 H 0.071792 5.503131 0.532168 -0.000016 0.000009 0.000003
14 H 2.325477 3.617924 -3.134571 0.000022 -0.000018 0.000008
15 H 3.528453 0.105941 -5.069475 -0.000982 -0.001300 0.001245
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 6256.6 date: Fri Nov 21 03:51:24 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30191E-07
Largest S eigenvalue : 8.45997E-06
Time after variat. SCF: 5458.1
Time prior to 1st pass: 5458.1
Total DFT energy = -535.491399698170
One electron energy = -1881.084275435499
Coulomb energy = 836.458820091307
Exchange-Corr. energy = -72.237137053929
Nuclear repulsion energy = 581.371192699950
Numeric. integr. density = 79.999991658012
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000012 -0.000008 0.000003
2 C -2.313534 2.941534 4.270311 0.000018 -0.000017 0.000006
3 C -0.986322 1.897836 2.057269 -0.000138 0.000002 -0.000114
4 C 0.161134 3.479622 0.280951 -0.000033 0.000001 -0.000018
5 C 1.400201 2.419840 -1.754051 0.000126 0.000023 0.000028
6 C 1.532425 -0.200141 -2.075750 -0.000560 0.000164 -0.000478
7 O 2.849742 -1.230127 -4.046441 -0.001367 -0.003059 0.002061
8 C 0.341014 -1.809811 -0.329742 0.001829 -0.000039 0.000369
9 O 0.337225 -4.385569 -0.381945 -0.003158 0.000040 -0.000375
10 C 0.476590 -5.747223 -2.716777 0.001519 -0.000040 0.000114
11 C -0.884758 -0.711198 1.721307 0.000449 0.000005 0.000296
12 H -3.142441 1.504619 5.548344 -0.000015 0.000011 -0.000004
13 H 0.071792 5.503131 0.532168 -0.000013 -0.000010 -0.000003
14 H 2.325477 3.617924 -3.134571 0.000019 -0.000025 0.000022
15 H 3.538453 0.115941 -5.069475 0.001207 0.002958 -0.001949
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 6300.6 date: Fri Nov 21 03:52:08 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29452E-07
Largest S eigenvalue : 8.45158E-06
Time after variat. SCF: 5490.6
Time prior to 1st pass: 5490.6
Total DFT energy = -535.491399657392
One electron energy = -1881.141310535265
Coulomb energy = 836.481500391608
Exchange-Corr. energy = -72.239253912844
Nuclear repulsion energy = 581.407664399109
Numeric. integr. density = 79.999990909563
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000009 0.000019 0.000010
2 C -2.313534 2.941534 4.270311 0.000016 -0.000023 0.000008
3 C -0.986322 1.897836 2.057269 -0.000159 0.000011 -0.000079
4 C 0.161134 3.479622 0.280951 -0.000015 0.000043 -0.000043
5 C 1.400201 2.419840 -1.754051 0.000060 -0.000041 0.000121
6 C 1.532425 -0.200141 -2.075750 -0.000698 -0.000137 -0.000270
7 O 2.849742 -1.230127 -4.046441 0.001469 0.003139 -0.002156
8 C 0.341014 -1.809811 -0.329742 0.001792 -0.000011 0.000424
9 O 0.337225 -4.385569 -0.381945 -0.003154 0.000048 -0.000383
10 C 0.476590 -5.747223 -2.716777 0.001512 -0.000020 0.000105
11 C -0.884758 -0.711198 1.721307 0.000459 -0.000049 0.000276
12 H -3.142441 1.504619 5.548344 -0.000016 0.000006 -0.000003
13 H 0.071792 5.503131 0.532168 -0.000016 0.000010 0.000002
14 H 2.325477 3.617924 -3.134571 0.000036 0.000006 -0.000003
15 H 3.538453 0.095941 -5.069475 -0.001407 -0.002997 0.001929
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 6339.9 date: Fri Nov 21 03:52:48 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29868E-07
Largest S eigenvalue : 8.45682E-06
Time after variat. SCF: 5522.9
Time prior to 1st pass: 5522.9
Total DFT energy = -535.491405516718
One electron energy = -1881.153771234852
Coulomb energy = 836.486116776048
Exchange-Corr. energy = -72.239029421886
Nuclear repulsion energy = 581.415278363971
Numeric. integr. density = 79.999990902367
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000008 0.000023 0.000012
2 C -2.313534 2.941534 4.270311 0.000015 -0.000027 0.000010
3 C -0.986322 1.897836 2.057269 -0.000161 0.000010 -0.000074
4 C 0.161134 3.479622 0.280951 -0.000013 0.000037 -0.000057
5 C 1.400201 2.419840 -1.754051 0.000071 -0.000001 0.000102
6 C 1.532425 -0.200141 -2.075750 -0.000441 0.000272 -0.000675
7 O 2.849742 -1.230127 -4.046441 0.001130 0.001739 -0.001674
8 C 0.341014 -1.809811 -0.329742 0.001847 -0.000067 0.000362
9 O 0.337225 -4.385569 -0.381945 -0.003158 0.000043 -0.000381
10 C 0.476590 -5.747223 -2.716777 0.001516 -0.000031 0.000104
11 C -0.884758 -0.711198 1.721307 0.000467 -0.000032 0.000278
12 H -3.142441 1.504619 5.548344 -0.000018 0.000004 -0.000001
13 H 0.071792 5.503131 0.532168 -0.000017 0.000011 0.000003
14 H 2.325477 3.617924 -3.134571 0.000029 -0.000023 0.000013
15 H 3.538453 0.105941 -5.059475 -0.001374 -0.001948 0.001909
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 6381.5 date: Fri Nov 21 03:53:29 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29784E-07
Largest S eigenvalue : 8.45485E-06
Time after variat. SCF: 5555.4
Time prior to 1st pass: 5555.4
Total DFT energy = -535.491404646339
One electron energy = -1881.071729094824
Coulomb energy = 836.454152569497
Exchange-Corr. energy = -72.237353369918
Nuclear repulsion energy = 581.363525248906
Numeric. integr. density = 79.999991626519
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000013 -0.000012 0.000001
2 C -2.313534 2.941534 4.270311 0.000019 -0.000014 0.000004
3 C -0.986322 1.897836 2.057269 -0.000136 0.000003 -0.000119
4 C 0.161134 3.479622 0.280951 -0.000036 0.000008 -0.000004
5 C 1.400201 2.419840 -1.754051 0.000114 -0.000017 0.000047
6 C 1.532425 -0.200141 -2.075750 -0.000811 -0.000242 -0.000077
7 O 2.849742 -1.230127 -4.046441 -0.001054 -0.001671 0.001643
8 C 0.341014 -1.809811 -0.329742 0.001775 0.000016 0.000430
9 O 0.337225 -4.385569 -0.381945 -0.003154 0.000045 -0.000376
10 C 0.476590 -5.747223 -2.716777 0.001516 -0.000029 0.000114
11 C -0.884758 -0.711198 1.721307 0.000441 -0.000012 0.000295
12 H -3.142441 1.504619 5.548344 -0.000014 0.000013 -0.000007
13 H 0.071792 5.503131 0.532168 -0.000012 -0.000011 -0.000005
14 H 2.325477 3.617924 -3.134571 0.000027 0.000004 0.000005
15 H 3.538453 0.105941 -5.079475 0.001194 0.001919 -0.001988
16 H 0.028978 -7.689715 -2.224926 0.000000 0.000000 0.000000
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 6421.9 date: Fri Nov 21 03:54:10 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29563E-07
Largest S eigenvalue : 8.45322E-06
Time after variat. SCF: 5588.0
Time prior to 1st pass: 5588.0
Total DFT energy = -535.491410572805
One electron energy = -1881.121167547944
Coulomb energy = 836.474370858994
Exchange-Corr. energy = -72.238553861073
Nuclear repulsion energy = 581.393939977219
Numeric. integr. density = 79.999991145568
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000011 0.000005 0.000006
2 C -2.313534 2.941534 4.270311 0.000016 -0.000020 0.000008
3 C -0.986322 1.897836 2.057269 -0.000149 0.000009 -0.000097
4 C 0.161134 3.479622 0.280951 -0.000024 0.000023 -0.000031
5 C 1.400201 2.419840 -1.754051 0.000094 -0.000011 0.000073
6 C 1.532425 -0.200141 -2.075750 -0.000631 0.000016 -0.000372
7 O 2.849742 -1.230127 -4.046441 0.000026 0.000003 -0.000009
8 C 0.341014 -1.809811 -0.329742 0.001814 -0.000014 0.000400
9 O 0.337225 -4.385569 -0.381945 -0.003134 0.000068 -0.000390
10 C 0.476590 -5.747223 -2.716777 0.000852 -0.000595 0.000261
11 C -0.884758 -0.711198 1.721307 0.000454 -0.000021 0.000288
12 H -3.142441 1.504619 5.548344 -0.000016 0.000009 -0.000004
13 H 0.071792 5.503131 0.532168 -0.000015 -0.000000 -0.000001
14 H 2.325477 3.617924 -3.134571 0.000027 -0.000010 0.000010
15 H 3.538453 0.105941 -5.069475 -0.000077 0.000003 -0.000044
16 H 0.038978 -7.689715 -2.224926 0.000839 0.000570 -0.000126
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 16 xyz: 1(-) wall time: 6459.0 date: Fri Nov 21 03:54:47 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30076E-07
Largest S eigenvalue : 8.45829E-06
Time after variat. SCF: 5620.4
Time prior to 1st pass: 5620.4
Total DFT energy = -535.491414994134
One electron energy = -1881.104099259350
Coulomb energy = 836.465737228264
Exchange-Corr. energy = -72.237818680840
Nuclear repulsion energy = 581.384765717792
Numeric. integr. density = 79.999991359984
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000010 0.000007 0.000007
2 C -2.313534 2.941534 4.270311 0.000019 -0.000024 0.000004
3 C -0.986322 1.897836 2.057269 -0.000148 0.000004 -0.000096
4 C 0.161134 3.479622 0.280951 -0.000025 0.000021 -0.000030
5 C 1.400201 2.419840 -1.754051 0.000091 -0.000007 0.000077
6 C 1.532425 -0.200141 -2.075750 -0.000625 0.000012 -0.000378
7 O 2.849742 -1.230127 -4.046441 0.000029 0.000025 -0.000017
8 C 0.341014 -1.809811 -0.329742 0.001807 -0.000036 0.000393
9 O 0.337225 -4.385569 -0.381945 -0.003177 0.000020 -0.000368
10 C 0.476590 -5.747223 -2.716777 0.002186 0.000540 -0.000045
11 C -0.884758 -0.711198 1.721307 0.000454 -0.000022 0.000285
12 H -3.142441 1.504619 5.548344 -0.000016 0.000009 -0.000004
13 H 0.071792 5.503131 0.532168 -0.000015 0.000000 -0.000001
14 H 2.325477 3.617924 -3.134571 0.000028 -0.000009 0.000009
15 H 3.538453 0.105941 -5.069475 -0.000077 0.000010 -0.000043
16 H 0.018978 -7.689715 -2.224926 -0.000402 -0.000648 0.000235
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 16 xyz: 2(+) wall time: 6497.4 date: Fri Nov 21 03:55:25 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29911E-07
Largest S eigenvalue : 8.45550E-06
Time after variat. SCF: 5652.8
Time prior to 1st pass: 5652.8
Total DFT energy = -535.491400117242
One electron energy = -1881.164095609132
Coulomb energy = 836.496487545494
Exchange-Corr. energy = -72.239957934274
Nuclear repulsion energy = 581.416165880670
Numeric. integr. density = 79.999991101530
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000013 -0.000001 0.000003
2 C -2.313534 2.941534 4.270311 0.000013 -0.000016 0.000014
3 C -0.986322 1.897836 2.057269 -0.000146 0.000013 -0.000099
4 C 0.161134 3.479622 0.280951 -0.000022 0.000022 -0.000034
5 C 1.400201 2.419840 -1.754051 0.000093 -0.000005 0.000076
6 C 1.532425 -0.200141 -2.075750 -0.000618 0.000013 -0.000389
7 O 2.849742 -1.230127 -4.046441 0.000021 0.000017 -0.000007
8 C 0.341014 -1.809811 -0.329742 0.001809 0.000006 0.000365
9 O 0.337225 -4.385569 -0.381945 -0.003171 -0.000206 -0.000443
10 C 0.476590 -5.747223 -2.716777 0.000952 -0.002902 0.000797
11 C -0.884758 -0.711198 1.721307 0.000447 -0.000026 0.000296
12 H -3.142441 1.504619 5.548344 -0.000015 0.000009 -0.000005
13 H 0.071792 5.503131 0.532168 -0.000015 -0.000003 -0.000001
14 H 2.325477 3.617924 -3.134571 0.000026 -0.000012 0.000012
15 H 3.538453 0.105941 -5.069475 -0.000078 0.000006 -0.000042
16 H 0.028978 -7.679715 -2.224926 0.000842 0.003138 -0.000610
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 16 xyz: 2(-) wall time: 6534.7 date: Fri Nov 21 03:56:03 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29730E-07
Largest S eigenvalue : 8.45609E-06
Time after variat. SCF: 5685.3
Time prior to 1st pass: 5685.3
Total DFT energy = -535.491399675991
One electron energy = -1881.061550670776
Coulomb energy = 836.443808477986
Exchange-Corr. energy = -72.236433036992
Nuclear repulsion energy = 581.362775553791
Numeric. integr. density = 79.999991404471
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000009 0.000012 0.000010
2 C -2.313534 2.941534 4.270311 0.000022 -0.000027 -0.000001
3 C -0.986322 1.897836 2.057269 -0.000151 -0.000000 -0.000094
4 C 0.161134 3.479622 0.280951 -0.000026 0.000021 -0.000027
5 C 1.400201 2.419840 -1.754051 0.000092 -0.000012 0.000073
6 C 1.532425 -0.200141 -2.075750 -0.000638 0.000015 -0.000362
7 O 2.849742 -1.230127 -4.046441 0.000034 0.000012 -0.000019
8 C 0.341014 -1.809811 -0.329742 0.001812 -0.000056 0.000427
9 O 0.337225 -4.385569 -0.381945 -0.003141 0.000293 -0.000314
10 C 0.476590 -5.747223 -2.716777 0.002055 0.002755 -0.000551
11 C -0.884758 -0.711198 1.721307 0.000461 -0.000018 0.000277
12 H -3.142441 1.504619 5.548344 -0.000016 0.000009 -0.000003
13 H 0.071792 5.503131 0.532168 -0.000014 0.000003 -0.000001
14 H 2.325477 3.617924 -3.134571 0.000029 -0.000007 0.000007
15 H 3.538453 0.105941 -5.069475 -0.000076 0.000007 -0.000044
16 H 0.028978 -7.699715 -2.224926 -0.000374 -0.003127 0.000692
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 16 xyz: 3(+) wall time: 6569.4 date: Fri Nov 21 03:56:37 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29660E-07
Largest S eigenvalue : 8.45241E-06
Time after variat. SCF: 5717.8
Time prior to 1st pass: 5717.8
Total DFT energy = -535.491411416516
One electron energy = -1881.113998476595
Coulomb energy = 836.471287831804
Exchange-Corr. energy = -72.237903505812
Nuclear repulsion energy = 581.389202734087
Numeric. integr. density = 79.999991303598
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000011 0.000004 0.000006
2 C -2.313534 2.941534 4.270311 0.000019 -0.000024 0.000004
3 C -0.986322 1.897836 2.057269 -0.000144 0.000010 -0.000101
4 C 0.161134 3.479622 0.280951 -0.000025 0.000017 -0.000030
5 C 1.400201 2.419840 -1.754051 0.000090 -0.000005 0.000083
6 C 1.532425 -0.200141 -2.075750 -0.000617 0.000006 -0.000393
7 O 2.849742 -1.230127 -4.046441 0.000028 0.000028 -0.000009
8 C 0.341014 -1.809811 -0.329742 0.001800 -0.000031 0.000360
9 O 0.337225 -4.385569 -0.381945 -0.003211 -0.000377 -0.000389
10 C 0.476590 -5.747223 -2.716777 0.001682 0.000774 -0.000574
11 C -0.884758 -0.711198 1.721307 0.000452 -0.000030 0.000290
12 H -3.142441 1.504619 5.548344 -0.000015 0.000010 -0.000004
13 H 0.071792 5.503131 0.532168 -0.000015 -0.000005 -0.000001
14 H 2.325477 3.617924 -3.134571 0.000027 -0.000012 0.000010
15 H 3.538453 0.105941 -5.069475 -0.000077 0.000008 -0.000041
16 H 0.028978 -7.689715 -2.214926 0.000039 -0.000695 0.000843
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 16 xyz: 3(-) wall time: 6604.9 date: Fri Nov 21 03:57:13 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29982E-07
Largest S eigenvalue : 8.45917E-06
Time after variat. SCF: 5750.3
Time prior to 1st pass: 5750.3
Total DFT energy = -535.491412529011
One electron energy = -1881.111308483697
Coulomb energy = 836.468851755327
Exchange-Corr. energy = -72.238471707365
Nuclear repulsion energy = 581.389515906725
Numeric. integr. density = 79.999991198136
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000010 0.000009 0.000008
2 C -2.313534 2.941534 4.270311 0.000017 -0.000021 0.000007
3 C -0.986322 1.897836 2.057269 -0.000153 0.000003 -0.000092
4 C 0.161134 3.479622 0.280951 -0.000024 0.000026 -0.000030
5 C 1.400201 2.419840 -1.754051 0.000096 -0.000013 0.000067
6 C 1.532425 -0.200141 -2.075750 -0.000640 0.000022 -0.000357
7 O 2.849742 -1.230127 -4.046441 0.000027 0.000000 -0.000017
8 C 0.341014 -1.809811 -0.329742 0.001821 -0.000019 0.000433
9 O 0.337225 -4.385569 -0.381945 -0.003101 0.000465 -0.000369
10 C 0.476590 -5.747223 -2.716777 0.001349 -0.000831 0.000787
11 C -0.884758 -0.711198 1.721307 0.000456 -0.000013 0.000283
12 H -3.142441 1.504619 5.548344 -0.000016 0.000008 -0.000004
13 H 0.071792 5.503131 0.532168 -0.000015 0.000004 -0.000000
14 H 2.325477 3.617924 -3.134571 0.000029 -0.000007 0.000008
15 H 3.538453 0.105941 -5.069475 -0.000077 0.000005 -0.000045
16 H 0.028978 -7.689715 -2.234926 0.000403 0.000620 -0.000728
17 H 2.350210 -5.648455 -3.547877 0.000000 0.000000 0.000000
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 17 xyz: 1(+) wall time: 6641.0 date: Fri Nov 21 03:57:49 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29850E-07
Largest S eigenvalue : 8.45627E-06
Time after variat. SCF: 5782.7
Time prior to 1st pass: 5782.7
Total DFT energy = -535.491401388902
One electron energy = -1881.079438803441
Coulomb energy = 836.454004481657
Exchange-Corr. energy = -72.236604159526
Nuclear repulsion energy = 581.370637092408
Numeric. integr. density = 79.999990931733
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000011 0.000003 0.000006
2 C -2.313534 2.941534 4.270311 0.000019 -0.000023 0.000003
3 C -0.986322 1.897836 2.057269 -0.000145 0.000001 -0.000102
4 C 0.161134 3.479622 0.280951 -0.000027 0.000019 -0.000025
5 C 1.400201 2.419840 -1.754051 0.000094 -0.000005 0.000077
6 C 1.532425 -0.200141 -2.075750 -0.000643 0.000029 -0.000359
7 O 2.849742 -1.230127 -4.046441 0.000027 -0.000029 -0.000020
8 C 0.341014 -1.809811 -0.329742 0.001809 -0.000047 0.000402
9 O 0.337225 -4.385569 -0.381945 -0.003085 0.000092 -0.000334
10 C 0.476590 -5.747223 -2.716777 -0.001269 -0.000179 0.001007
11 C -0.884758 -0.711198 1.721307 0.000452 -0.000012 0.000290
12 H -3.142441 1.504619 5.548344 -0.000015 0.000011 -0.000005
13 H 0.071792 5.503131 0.532168 -0.000014 -0.000004 -0.000002
14 H 2.325477 3.617924 -3.134571 0.000028 -0.000008 0.000008
15 H 3.538453 0.105941 -5.069475 -0.000075 0.000000 -0.000045
16 H 0.028978 -7.689715 -2.224926 0.000181 -0.000048 0.000062
17 H 2.360210 -5.648455 -3.547877 0.002893 0.000369 -0.001137
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 17 xyz: 1(-) wall time: 6679.0 date: Fri Nov 21 03:58:27 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29791E-07
Largest S eigenvalue : 8.45528E-06
Time after variat. SCF: 5815.1
Time prior to 1st pass: 5815.1
Total DFT energy = -535.491399938506
One electron energy = -1881.146084686634
Coulomb energy = 836.486228897747
Exchange-Corr. energy = -72.239785570274
Nuclear repulsion energy = 581.408241420655
Numeric. integr. density = 79.999991606321
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000010 0.000009 0.000007
2 C -2.313534 2.941534 4.270311 0.000016 -0.000020 0.000010
3 C -0.986322 1.897836 2.057269 -0.000152 0.000012 -0.000091
4 C 0.161134 3.479622 0.280951 -0.000021 0.000024 -0.000036
5 C 1.400201 2.419840 -1.754051 0.000091 -0.000013 0.000073
6 C 1.532425 -0.200141 -2.075750 -0.000614 -0.000001 -0.000391
7 O 2.849742 -1.230127 -4.046441 0.000028 0.000057 -0.000006
8 C 0.341014 -1.809811 -0.329742 0.001812 -0.000003 0.000390
9 O 0.337225 -4.385569 -0.381945 -0.003227 -0.000003 -0.000422
10 C 0.476590 -5.747223 -2.716777 0.004376 0.000124 -0.000832
11 C -0.884758 -0.711198 1.721307 0.000456 -0.000031 0.000283
12 H -3.142441 1.504619 5.548344 -0.000017 0.000007 -0.000003
13 H 0.071792 5.503131 0.532168 -0.000015 0.000004 0.000001
14 H 2.325477 3.617924 -3.134571 0.000027 -0.000011 0.000011
15 H 3.538453 0.105941 -5.069475 -0.000079 0.000012 -0.000041
16 H 0.028978 -7.689715 -2.224926 0.000261 -0.000026 0.000047
17 H 2.340210 -5.648455 -3.547877 -0.003089 -0.000021 0.000961
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 17 xyz: 2(+) wall time: 6719.2 date: Fri Nov 21 03:59:07 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29839E-07
Largest S eigenvalue : 8.45517E-06
Time after variat. SCF: 5847.6
Time prior to 1st pass: 5847.6
Total DFT energy = -535.491411435520
One electron energy = -1881.133963053119
Coulomb energy = 836.480095013396
Exchange-Corr. energy = -72.238148286198
Nuclear repulsion energy = 581.400604890402
Numeric. integr. density = 79.999990324328
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000009 0.000014 0.000009
2 C -2.313534 2.941534 4.270311 0.000018 -0.000026 0.000006
3 C -0.986322 1.897836 2.057269 -0.000154 0.000008 -0.000091
4 C 0.161134 3.479622 0.280951 -0.000020 0.000023 -0.000037
5 C 1.400201 2.419840 -1.754051 0.000092 -0.000014 0.000076
6 C 1.532425 -0.200141 -2.075750 -0.000609 -0.000002 -0.000401
7 O 2.849742 -1.230127 -4.046441 0.000004 -0.000007 0.000012
8 C 0.341014 -1.809811 -0.329742 0.001830 0.000017 0.000390
9 O 0.337225 -4.385569 -0.381945 -0.002980 0.000014 -0.000543
10 C 0.476590 -5.747223 -2.716777 0.001285 -0.000548 0.000227
11 C -0.884758 -0.711198 1.721307 0.000458 -0.000044 0.000274
12 H -3.142441 1.504619 5.548344 -0.000017 0.000007 -0.000002
13 H 0.071792 5.503131 0.532168 -0.000015 0.000006 0.000001
14 H 2.325477 3.617924 -3.134571 0.000027 -0.000009 0.000010
15 H 3.538453 0.105941 -5.069475 -0.000082 0.000003 -0.000037
16 H 0.028978 -7.689715 -2.224926 -0.000056 -0.000031 0.000160
17 H 2.350210 -5.638455 -3.547877 0.000138 0.000715 -0.000134
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 17 xyz: 2(-) wall time: 6760.7 date: Fri Nov 21 03:59:48 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29801E-07
Largest S eigenvalue : 8.45641E-06
Time after variat. SCF: 5880.1
Time prior to 1st pass: 5880.1
Total DFT energy = -535.491414991430
One electron energy = -1881.091369640255
Coulomb energy = 836.460047220678
Exchange-Corr. energy = -72.238225744001
Nuclear repulsion energy = 581.378133172148
Numeric. integr. density = 79.999992183321
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000012 -0.000003 0.000004
2 C -2.313534 2.941534 4.270311 0.000017 -0.000017 0.000007
3 C -0.986322 1.897836 2.057269 -0.000143 0.000004 -0.000102
4 C 0.161134 3.479622 0.280951 -0.000029 0.000020 -0.000023
5 C 1.400201 2.419840 -1.754051 0.000093 -0.000004 0.000074
6 C 1.532425 -0.200141 -2.075750 -0.000647 0.000030 -0.000349
7 O 2.849742 -1.230127 -4.046441 0.000051 0.000034 -0.000038
8 C 0.341014 -1.809811 -0.329742 0.001791 -0.000067 0.000402
9 O 0.337225 -4.385569 -0.381945 -0.003331 0.000075 -0.000216
10 C 0.476590 -5.747223 -2.716777 0.001735 0.000484 -0.000003
11 C -0.884758 -0.711198 1.721307 0.000450 0.000000 0.000299
12 H -3.142441 1.504619 5.548344 -0.000015 0.000011 -0.000006
13 H 0.071792 5.503131 0.532168 -0.000014 -0.000006 -0.000002
14 H 2.325477 3.617924 -3.134571 0.000028 -0.000009 0.000008
15 H 3.538453 0.105941 -5.069475 -0.000072 0.000010 -0.000050
16 H 0.028978 -7.689715 -2.224926 0.000500 -0.000043 -0.000053
17 H 2.350210 -5.658455 -3.547877 -0.000248 -0.000358 -0.000088
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 17 xyz: 3(+) wall time: 6802.7 date: Fri Nov 21 04:00:30 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29922E-07
Largest S eigenvalue : 8.45828E-06
Time after variat. SCF: 5912.5
Time prior to 1st pass: 5912.5
Total DFT energy = -535.491411874616
One electron energy = -1881.138226861359
Coulomb energy = 836.483150555925
Exchange-Corr. energy = -72.238984278915
Nuclear repulsion energy = 581.402648709733
Numeric. integr. density = 79.999991450903
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000011 0.000007 0.000006
2 C -2.313534 2.941534 4.270311 0.000015 -0.000021 0.000010
3 C -0.986322 1.897836 2.057269 -0.000151 0.000008 -0.000097
4 C 0.161134 3.479622 0.280951 -0.000021 0.000021 -0.000034
5 C 1.400201 2.419840 -1.754051 0.000092 -0.000012 0.000073
6 C 1.532425 -0.200141 -2.075750 -0.000626 -0.000000 -0.000379
7 O 2.849742 -1.230127 -4.046441 0.000027 0.000033 -0.000005
8 C 0.341014 -1.809811 -0.329742 0.001830 0.000028 0.000395
9 O 0.337225 -4.385569 -0.381945 -0.002892 -0.000049 -0.000632
10 C 0.476590 -5.747223 -2.716777 0.002396 0.000034 -0.000740
11 C -0.884758 -0.711198 1.721307 0.000455 -0.000037 0.000280
12 H -3.142441 1.504619 5.548344 -0.000016 0.000008 -0.000003
13 H 0.071792 5.503131 0.532168 -0.000014 0.000002 0.000000
14 H 2.325477 3.617924 -3.134571 0.000027 -0.000010 0.000010
15 H 3.538453 0.105941 -5.069475 -0.000078 0.000008 -0.000042
16 H 0.028978 -7.689715 -2.224926 0.000298 -0.000015 0.000041
17 H 2.350210 -5.648455 -3.537877 -0.001112 0.000154 0.000900
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 17 xyz: 3(-) wall time: 6837.9 date: Fri Nov 21 04:01:06 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29719E-07
Largest S eigenvalue : 8.45320E-06
Time after variat. SCF: 5945.1
Time prior to 1st pass: 5945.1
Total DFT energy = -535.491409673686
One electron energy = -1881.087117297549
Coulomb energy = 836.456998166802
Exchange-Corr. energy = -72.237391026749
Nuclear repulsion energy = 581.376100483809
Numeric. integr. density = 79.999991079176
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000010 0.000005 0.000007
2 C -2.313534 2.941534 4.270311 0.000020 -0.000022 0.000003
3 C -0.986322 1.897836 2.057269 -0.000146 0.000005 -0.000096
4 C 0.161134 3.479622 0.280951 -0.000027 0.000023 -0.000026
5 C 1.400201 2.419840 -1.754051 0.000094 -0.000005 0.000076
6 C 1.532425 -0.200141 -2.075750 -0.000630 0.000028 -0.000371
7 O 2.849742 -1.230127 -4.046441 0.000029 -0.000005 -0.000021
8 C 0.341014 -1.809811 -0.329742 0.001792 -0.000078 0.000398
9 O 0.337225 -4.385569 -0.381945 -0.003417 0.000136 -0.000127
10 C 0.476590 -5.747223 -2.716777 0.000644 -0.000093 0.000964
11 C -0.884758 -0.711198 1.721307 0.000453 -0.000006 0.000293
12 H -3.142441 1.504619 5.548344 -0.000015 0.000010 -0.000005
13 H 0.071792 5.503131 0.532168 -0.000015 -0.000003 -0.000002
14 H 2.325477 3.617924 -3.134571 0.000028 -0.000009 0.000008
15 H 3.538453 0.105941 -5.069475 -0.000076 0.000004 -0.000045
16 H 0.028978 -7.689715 -2.224926 0.000145 -0.000059 0.000067
17 H 2.350210 -5.648455 -3.557877 0.000981 0.000200 -0.001121
18 H -0.915960 -5.042709 -4.063336 0.000000 0.000000 0.000000
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 18 xyz: 1(+) wall time: 6877.8 date: Fri Nov 21 04:01:46 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29828E-07
Largest S eigenvalue : 8.45568E-06
Time after variat. SCF: 5977.6
Time prior to 1st pass: 5977.6
Total DFT energy = -535.491407995911
One electron energy = -1881.141193903653
Coulomb energy = 836.483792897155
Exchange-Corr. energy = -72.239355569998
Nuclear repulsion energy = 581.405348580585
Numeric. integr. density = 79.999990906612
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000010 0.000010 0.000007
2 C -2.313534 2.941534 4.270311 0.000016 -0.000020 0.000009
3 C -0.986322 1.897836 2.057269 -0.000153 0.000011 -0.000091
4 C 0.161134 3.479622 0.280951 -0.000019 0.000023 -0.000037
5 C 1.400201 2.419840 -1.754051 0.000094 -0.000012 0.000073
6 C 1.532425 -0.200141 -2.075750 -0.000619 -0.000002 -0.000400
7 O 2.849742 -1.230127 -4.046441 0.000025 0.000027 0.000007
8 C 0.341014 -1.809811 -0.329742 0.001822 -0.000013 0.000390
9 O 0.337225 -4.385569 -0.381945 -0.003090 -0.000005 -0.000380
10 C 0.476590 -5.747223 -2.716777 -0.000235 0.000632 -0.001004
11 C -0.884758 -0.711198 1.721307 0.000454 -0.000035 0.000282
12 H -3.142441 1.504619 5.548344 -0.000017 0.000006 -0.000003
13 H 0.071792 5.503131 0.532168 -0.000015 0.000004 0.000000
14 H 2.325477 3.617924 -3.134571 0.000026 -0.000010 0.000010
15 H 3.538453 0.105941 -5.069475 -0.000080 0.000006 -0.000040
16 H 0.028978 -7.689715 -2.224926 0.000285 -0.000058 0.000114
17 H 2.350210 -5.648455 -3.547877 -0.000254 0.000302 -0.000295
18 H -0.905960 -5.042709 -4.063336 0.001678 -0.000863 0.001304
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 18 xyz: 1(-) wall time: 6912.4 date: Fri Nov 21 04:02:20 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29812E-07
Largest S eigenvalue : 8.45590E-06
Time after variat. SCF: 6010.0
Time prior to 1st pass: 6010.0
Total DFT energy = -535.491405529920
One electron energy = -1881.084202718869
Coulomb energy = 836.456370255966
Exchange-Corr. energy = -72.237024627791
Nuclear repulsion energy = 581.373451560774
Numeric. integr. density = 79.999991607140
Total iterative time = 14.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000011 0.000002 0.000006
2 C -2.313534 2.941534 4.270311 0.000019 -0.000023 0.000003
3 C -0.986322 1.897836 2.057269 -0.000144 0.000002 -0.000102
4 C 0.161134 3.479622 0.280951 -0.000029 0.000020 -0.000023
5 C 1.400201 2.419840 -1.754051 0.000091 -0.000006 0.000076
6 C 1.532425 -0.200141 -2.075750 -0.000637 0.000030 -0.000351
7 O 2.849742 -1.230127 -4.046441 0.000030 0.000002 -0.000033
8 C 0.341014 -1.809811 -0.329742 0.001799 -0.000037 0.000402
9 O 0.337225 -4.385569 -0.381945 -0.003221 0.000093 -0.000376
10 C 0.476590 -5.747223 -2.716777 0.003248 -0.000675 0.001188
11 C -0.884758 -0.711198 1.721307 0.000454 -0.000009 0.000291
12 H -3.142441 1.504619 5.548344 -0.000015 0.000011 -0.000005
13 H 0.071792 5.503131 0.532168 -0.000014 -0.000004 -0.000002
14 H 2.325477 3.617924 -3.134571 0.000029 -0.000009 0.000008
15 H 3.538453 0.105941 -5.069475 -0.000075 0.000007 -0.000047
16 H 0.028978 -7.689715 -2.224926 0.000158 -0.000017 -0.000005
17 H 2.350210 -5.648455 -3.547877 0.000132 0.000052 0.000076
18 H -0.925960 -5.042709 -4.063336 -0.001912 0.000557 -0.001148
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 18 xyz: 2(+) wall time: 6947.7 date: Fri Nov 21 04:02:56 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29899E-07
Largest S eigenvalue : 8.45541E-06
Time after variat. SCF: 6042.4
Time prior to 1st pass: 6042.4
Total DFT energy = -535.491412865867
One electron energy = -1881.121061179275
Coulomb energy = 836.474090477248
Exchange-Corr. energy = -72.237623524919
Nuclear repulsion energy = 581.393181361079
Numeric. integr. density = 79.999990719785
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000009 0.000013 0.000009
2 C -2.313534 2.941534 4.270311 0.000020 -0.000026 0.000003
3 C -0.986322 1.897836 2.057269 -0.000148 0.000011 -0.000093
4 C 0.161134 3.479622 0.280951 -0.000023 0.000021 -0.000033
5 C 1.400201 2.419840 -1.754051 0.000094 -0.000018 0.000075
6 C 1.532425 -0.200141 -2.075750 -0.000620 0.000015 -0.000372
7 O 2.849742 -1.230127 -4.046441 0.000013 0.000013 -0.000006
8 C 0.341014 -1.809811 -0.329742 0.001790 0.000027 0.000391
9 O 0.337225 -4.385569 -0.381945 -0.003287 0.000079 -0.000588
10 C 0.476590 -5.747223 -2.716777 0.002190 -0.000924 0.000745
11 C -0.884758 -0.711198 1.721307 0.000464 -0.000032 0.000275
12 H -3.142441 1.504619 5.548344 -0.000017 0.000008 -0.000003
13 H 0.071792 5.503131 0.532168 -0.000015 0.000002 -0.000000
14 H 2.325477 3.617924 -3.134571 0.000027 -0.000010 0.000010
15 H 3.538453 0.105941 -5.069475 -0.000080 0.000006 -0.000042
16 H 0.028978 -7.689715 -2.224926 0.000436 -0.000119 0.000234
17 H 2.350210 -5.648455 -3.547877 -0.000089 0.000195 -0.000119
18 H -0.915960 -5.032709 -4.063336 -0.000835 0.000740 -0.000534
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 18 xyz: 2(-) wall time: 6984.7 date: Fri Nov 21 04:03:32 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29739E-07
Largest S eigenvalue : 8.45616E-06
Time after variat. SCF: 6074.9
Time prior to 1st pass: 6074.9
Total DFT energy = -535.491410024667
One electron energy = -1881.104269300518
Coulomb energy = 836.466048340183
Exchange-Corr. energy = -72.238750822921
Nuclear repulsion energy = 581.385561758589
Numeric. integr. density = 79.999991812231
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000012 -0.000002 0.000004
2 C -2.313534 2.941534 4.270311 0.000016 -0.000017 0.000009
3 C -0.986322 1.897836 2.057269 -0.000149 0.000001 -0.000100
4 C 0.161134 3.479622 0.280951 -0.000025 0.000023 -0.000027
5 C 1.400201 2.419840 -1.754051 0.000092 -0.000000 0.000075
6 C 1.532425 -0.200141 -2.075750 -0.000636 0.000013 -0.000378
7 O 2.849742 -1.230127 -4.046441 0.000042 0.000014 -0.000020
8 C 0.341014 -1.809811 -0.329742 0.001831 -0.000077 0.000402
9 O 0.337225 -4.385569 -0.381945 -0.003024 0.000010 -0.000169
10 C 0.476590 -5.747223 -2.716777 0.000838 0.000856 -0.000529
11 C -0.884758 -0.711198 1.721307 0.000444 -0.000012 0.000298
12 H -3.142441 1.504619 5.548344 -0.000015 0.000010 -0.000006
13 H 0.071792 5.503131 0.532168 -0.000014 -0.000003 -0.000001
14 H 2.325477 3.617924 -3.134571 0.000028 -0.000009 0.000008
15 H 3.538453 0.105941 -5.069475 -0.000074 0.000007 -0.000044
16 H 0.028978 -7.689715 -2.224926 0.000006 0.000047 -0.000127
17 H 2.350210 -5.648455 -3.547877 -0.000031 0.000159 -0.000099
18 H -0.915960 -5.052709 -4.063336 0.000584 -0.001022 0.000661
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 18 xyz: 3(+) wall time: 7035.8 date: Fri Nov 21 04:04:24 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29822E-07
Largest S eigenvalue : 8.45552E-06
Time after variat. SCF: 6107.4
Time prior to 1st pass: 6107.4
Total DFT energy = -535.491406484175
One electron energy = -1881.150250460639
Coulomb energy = 836.489157845188
Exchange-Corr. energy = -72.239439881762
Nuclear repulsion energy = 581.409126013038
Numeric. integr. density = 79.999991059147
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000011 0.000007 0.000006
2 C -2.313534 2.941534 4.270311 0.000016 -0.000022 0.000009
3 C -0.986322 1.897836 2.057269 -0.000149 0.000011 -0.000093
4 C 0.161134 3.479622 0.280951 -0.000023 0.000018 -0.000033
5 C 1.400201 2.419840 -1.754051 0.000093 -0.000011 0.000074
6 C 1.532425 -0.200141 -2.075750 -0.000621 -0.000005 -0.000387
7 O 2.849742 -1.230127 -4.046441 0.000023 0.000024 0.000002
8 C 0.341014 -1.809811 -0.329742 0.001807 0.000053 0.000410
9 O 0.337225 -4.385569 -0.381945 -0.003325 0.000006 -0.000724
10 C 0.476590 -5.747223 -2.716777 0.000428 0.000549 -0.001364
11 C -0.884758 -0.711198 1.721307 0.000461 -0.000034 0.000279
12 H -3.142441 1.504619 5.548344 -0.000016 0.000008 -0.000004
13 H 0.071792 5.503131 0.532168 -0.000015 0.000002 -0.000000
14 H 2.325477 3.617924 -3.134571 0.000027 -0.000010 0.000010
15 H 3.538453 0.105941 -5.069475 -0.000079 0.000006 -0.000042
16 H 0.028978 -7.689715 -2.224926 0.000168 0.000005 0.000021
17 H 2.350210 -5.648455 -3.547877 0.000011 0.000143 -0.000004
18 H -0.915960 -5.042709 -4.053336 0.001111 -0.000748 0.001792
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 18 xyz: 3(-) wall time: 7070.7 date: Fri Nov 21 04:04:58 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29818E-07
Largest S eigenvalue : 8.45604E-06
Time after variat. SCF: 6139.8
Time prior to 1st pass: 6139.8
Total DFT energy = -535.491407762158
One electron energy = -1881.075207776225
Coulomb energy = 836.451044616225
Exchange-Corr. energy = -72.236941092770
Nuclear repulsion energy = 581.369696490613
Numeric. integr. density = 79.999991452317
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000010 0.000004 0.000007
2 C -2.313534 2.941534 4.270311 0.000019 -0.000021 0.000004
3 C -0.986322 1.897836 2.057269 -0.000148 0.000001 -0.000100
4 C 0.161134 3.479622 0.280951 -0.000025 0.000026 -0.000028
5 C 1.400201 2.419840 -1.754051 0.000092 -0.000007 0.000076
6 C 1.532425 -0.200141 -2.075750 -0.000636 0.000033 -0.000363
7 O 2.849742 -1.230127 -4.046441 0.000032 0.000004 -0.000028
8 C 0.341014 -1.809811 -0.329742 0.001814 -0.000102 0.000383
9 O 0.337225 -4.385569 -0.381945 -0.002988 0.000081 -0.000037
10 C 0.476590 -5.747223 -2.716777 0.002572 -0.000594 0.001566
11 C -0.884758 -0.711198 1.721307 0.000447 -0.000009 0.000294
12 H -3.142441 1.504619 5.548344 -0.000015 0.000009 -0.000004
13 H 0.071792 5.503131 0.532168 -0.000014 -0.000002 -0.000001
14 H 2.325477 3.617924 -3.134571 0.000028 -0.000009 0.000008
15 H 3.538453 0.105941 -5.069475 -0.000076 0.000007 -0.000044
16 H 0.028978 -7.689715 -2.224926 0.000275 -0.000079 0.000087
17 H 2.350210 -5.648455 -3.547877 -0.000130 0.000210 -0.000213
18 H -0.915960 -5.042709 -4.073336 -0.001334 0.000445 -0.001651
19 H -1.776154 -1.964251 3.069845 0.000000 0.000000 0.000000
atom: 19 xyz: 1(+) wall time: 7116.2 date: Fri Nov 21 04:05:44 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.31053E-07
Largest S eigenvalue : 8.45065E-06
Time after variat. SCF: 6172.3
Time prior to 1st pass: 6172.3
Total DFT energy = -535.491410277850
One electron energy = -1881.136495568158
Coulomb energy = 836.481859114606
Exchange-Corr. energy = -72.239046337547
Nuclear repulsion energy = 581.402272513249
Numeric. integr. density = 79.999991187387
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000016 0.000004 0.000011
2 C -2.313534 2.941534 4.270311 -0.000014 -0.000019 -0.000015
3 C -0.986322 1.897836 2.057269 -0.000114 -0.000008 -0.000110
4 C 0.161134 3.479622 0.280951 0.000007 0.000023 0.000006
5 C 1.400201 2.419840 -1.754051 0.000090 -0.000005 0.000063
6 C 1.532425 -0.200141 -2.075750 -0.000601 0.000020 -0.000330
7 O 2.849742 -1.230127 -4.046441 0.000026 0.000004 -0.000014
8 C 0.341014 -1.809811 -0.329742 0.001790 -0.000129 0.000527
9 O 0.337225 -4.385569 -0.381945 -0.003178 0.000047 -0.000406
10 C 0.476590 -5.747223 -2.716777 0.001511 -0.000032 0.000107
11 C -0.884758 -0.711198 1.721307 -0.000491 -0.000750 0.001186
12 H -3.142441 1.504619 5.548344 -0.000012 0.000012 -0.000009
13 H 0.071792 5.503131 0.532168 -0.000010 0.000010 0.000002
14 H 2.325477 3.617924 -3.134571 0.000032 -0.000002 0.000001
15 H 3.538453 0.105941 -5.069475 -0.000077 0.000011 -0.000048
16 H 0.028978 -7.689715 -2.224926 0.000222 -0.000036 0.000053
17 H 2.350210 -5.648455 -3.547877 -0.000058 0.000177 -0.000110
18 H -0.915960 -5.042709 -4.063336 -0.000127 -0.000146 0.000059
19 H -1.766154 -1.964251 3.069845 0.000987 0.000820 -0.000973
atom: 19 xyz: 1(-) wall time: 7153.9 date: Fri Nov 21 04:06:22 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.28622E-07
Largest S eigenvalue : 8.46110E-06
Time after variat. SCF: 6204.9
Time prior to 1st pass: 6204.9
Total DFT energy = -535.491411740176
One electron energy = -1881.088839285466
Coulomb energy = 836.458294935868
Exchange-Corr. energy = -72.237329029094
Nuclear repulsion energy = 581.376461638515
Numeric. integr. density = 79.999991306067
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000005 0.000006 0.000002
2 C -2.313534 2.941534 4.270311 0.000048 -0.000022 0.000029
3 C -0.986322 1.897836 2.057269 -0.000183 0.000021 -0.000084
4 C 0.161134 3.479622 0.280951 -0.000055 0.000022 -0.000068
5 C 1.400201 2.419840 -1.754051 0.000096 -0.000012 0.000086
6 C 1.532425 -0.200141 -2.075750 -0.000655 0.000008 -0.000420
7 O 2.849742 -1.230127 -4.046441 0.000029 0.000024 -0.000012
8 C 0.341014 -1.809811 -0.329742 0.001833 0.000078 0.000266
9 O 0.337225 -4.385569 -0.381945 -0.003134 0.000041 -0.000352
10 C 0.476590 -5.747223 -2.716777 0.001520 -0.000029 0.000112
11 C -0.884758 -0.711198 1.721307 0.001405 0.000698 -0.000604
12 H -3.142441 1.504619 5.548344 -0.000020 0.000004 0.000001
13 H 0.071792 5.503131 0.532168 -0.000019 -0.000011 -0.000003
14 H 2.325477 3.617924 -3.134571 0.000023 -0.000016 0.000017
15 H 3.538453 0.105941 -5.069475 -0.000077 0.000002 -0.000039
16 H 0.028978 -7.689715 -2.224926 0.000221 -0.000038 0.000055
17 H 2.350210 -5.648455 -3.547877 -0.000062 0.000177 -0.000108
18 H -0.915960 -5.042709 -4.063336 -0.000127 -0.000142 0.000063
19 H -1.786154 -1.964251 3.069845 -0.000847 -0.000812 0.001057
atom: 19 xyz: 2(+) wall time: 7191.8 date: Fri Nov 21 04:07:00 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30560E-07
Largest S eigenvalue : 8.47073E-06
Time after variat. SCF: 6237.3
Time prior to 1st pass: 6237.3
Total DFT energy = -535.491406836300
One electron energy = -1881.143352819018
Coulomb energy = 836.485598211724
Exchange-Corr. energy = -72.239480173060
Nuclear repulsion energy = 581.405827944055
Numeric. integr. density = 79.999991187963
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000014 0.000017 0.000001
2 C -2.313534 2.941534 4.270311 0.000005 -0.000041 0.000030
3 C -0.986322 1.897836 2.057269 -0.000286 -0.000134 0.000114
4 C 0.161134 3.479622 0.280951 -0.000030 -0.000038 -0.000029
5 C 1.400201 2.419840 -1.754051 0.000102 -0.000007 0.000061
6 C 1.532425 -0.200141 -2.075750 -0.000628 -0.000011 -0.000380
7 O 2.849742 -1.230127 -4.046441 0.000037 0.000013 -0.000027
8 C 0.341014 -1.809811 -0.329742 0.001859 0.000072 0.000318
9 O 0.337225 -4.385569 -0.381945 -0.003154 0.000061 -0.000374
10 C 0.476590 -5.747223 -2.716777 0.001514 -0.000033 0.000107
11 C -0.884758 -0.711198 1.721307 -0.000300 -0.001621 0.001407
12 H -3.142441 1.504619 5.548344 -0.000005 0.000022 -0.000020
13 H 0.071792 5.503131 0.532168 -0.000021 0.000001 0.000010
14 H 2.325477 3.617924 -3.134571 0.000033 -0.000001 0.000001
15 H 3.538453 0.105941 -5.069475 -0.000071 0.000010 -0.000050
16 H 0.028978 -7.689715 -2.224926 0.000222 -0.000035 0.000053
17 H 2.350210 -5.648455 -3.547877 -0.000058 0.000177 -0.000109
18 H -0.915960 -5.042709 -4.063336 -0.000127 -0.000144 0.000061
19 H -1.776154 -1.954251 3.069845 0.000896 0.001692 -0.001174
atom: 19 xyz: 2(-) wall time: 7230.9 date: Fri Nov 21 04:07:39 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29084E-07
Largest S eigenvalue : 8.44055E-06
Time after variat. SCF: 6269.7
Time prior to 1st pass: 6269.7
Total DFT energy = -535.491406913195
One electron energy = -1881.082121056309
Coulomb energy = 836.454628022331
Exchange-Corr. energy = -72.236899959726
Nuclear repulsion energy = 581.372986080509
Numeric. integr. density = 79.999991322135
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000008 -0.000007 0.000011
2 C -2.313534 2.941534 4.270311 0.000029 0.000001 -0.000015
3 C -0.986322 1.897836 2.057269 -0.000013 0.000146 -0.000306
4 C 0.161134 3.479622 0.280951 -0.000018 0.000082 -0.000032
5 C 1.400201 2.419840 -1.754051 0.000084 -0.000010 0.000088
6 C 1.532425 -0.200141 -2.075750 -0.000628 0.000039 -0.000371
7 O 2.849742 -1.230127 -4.046441 0.000018 0.000015 0.000001
8 C 0.341014 -1.809811 -0.329742 0.001764 -0.000122 0.000471
9 O 0.337225 -4.385569 -0.381945 -0.003157 0.000028 -0.000383
10 C 0.476590 -5.747223 -2.716777 0.001518 -0.000027 0.000112
11 C -0.884758 -0.711198 1.721307 0.001190 0.001565 -0.000808
12 H -3.142441 1.504619 5.548344 -0.000026 -0.000005 0.000013
13 H 0.071792 5.503131 0.532168 -0.000008 -0.000002 -0.000011
14 H 2.325477 3.617924 -3.134571 0.000022 -0.000018 0.000017
15 H 3.538453 0.105941 -5.069475 -0.000083 0.000003 -0.000036
16 H 0.028978 -7.689715 -2.224926 0.000221 -0.000039 0.000055
17 H 2.350210 -5.648455 -3.547877 -0.000062 0.000176 -0.000109
18 H -0.915960 -5.042709 -4.063336 -0.000127 -0.000144 0.000062
19 H -1.776154 -1.974251 3.069845 -0.000731 -0.001680 0.001241
atom: 19 xyz: 3(+) wall time: 7270.8 date: Fri Nov 21 04:08:19 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29137E-07
Largest S eigenvalue : 8.46231E-06
Time after variat. SCF: 6302.1
Time prior to 1st pass: 6302.1
Total DFT energy = -535.491405869615
One electron energy = -1881.075680451572
Coulomb energy = 836.451723201733
Exchange-Corr. energy = -72.236882780460
Nuclear repulsion energy = 581.369434160683
Numeric. integr. density = 79.999991512930
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000015 0.000008 0.000008
2 C -2.313534 2.941534 4.270311 -0.000006 -0.000022 0.000000
3 C -0.986322 1.897836 2.057269 -0.000171 0.000021 -0.000036
4 C 0.161134 3.479622 0.280951 0.000008 0.000012 -0.000029
5 C 1.400201 2.419840 -1.754051 0.000083 -0.000019 0.000079
6 C 1.532425 -0.200141 -2.075750 -0.000582 0.000000 -0.000395
7 O 2.849742 -1.230127 -4.046441 0.000029 0.000030 -0.000017
8 C 0.341014 -1.809811 -0.329742 0.001943 0.000159 0.000261
9 O 0.337225 -4.385569 -0.381945 -0.003183 0.000044 -0.000371
10 C 0.476590 -5.747223 -2.716777 0.001512 -0.000032 0.000109
11 C -0.884758 -0.711198 1.721307 0.001342 0.001028 -0.001438
12 H -3.142441 1.504619 5.548344 -0.000020 0.000004 0.000003
13 H 0.071792 5.503131 0.532168 -0.000013 -0.000016 0.000002
14 H 2.325477 3.617924 -3.134571 0.000020 -0.000019 0.000019
15 H 3.538453 0.105941 -5.069475 -0.000081 0.000001 -0.000041
16 H 0.028978 -7.689715 -2.224926 0.000221 -0.000039 0.000054
17 H 2.350210 -5.648455 -3.547877 -0.000062 0.000179 -0.000106
18 H -0.915960 -5.042709 -4.063336 -0.000127 -0.000144 0.000062
19 H -1.776154 -1.964251 3.079845 -0.000929 -0.001194 0.001836
atom: 19 xyz: 3(-) wall time: 7306.3 date: Fri Nov 21 04:08:54 2014
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.30516E-07
Largest S eigenvalue : 8.44928E-06
Time after variat. SCF: 6334.6
Time prior to 1st pass: 6334.6
Total DFT energy = -535.491406754639
One electron energy = -1881.149797733569
Coulomb energy = 836.488505995677
Exchange-Corr. energy = -72.239498443695
Nuclear repulsion energy = 581.409383426949
Numeric. integr. density = 79.999990982218
Total iterative time = 14.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -2.532073 5.172021 4.738995 0.000006 0.000002 0.000005
2 C -2.313534 2.941534 4.270311 0.000040 -0.000018 0.000014
3 C -0.986322 1.897836 2.057269 -0.000126 -0.000007 -0.000158
4 C 0.161134 3.479622 0.280951 -0.000056 0.000032 -0.000033
5 C 1.400201 2.419840 -1.754051 0.000102 0.000001 0.000070
6 C 1.532425 -0.200141 -2.075750 -0.000675 0.000028 -0.000355
7 O 2.849742 -1.230127 -4.046441 0.000026 -0.000002 -0.000009
8 C 0.341014 -1.809811 -0.329742 0.001678 -0.000211 0.000531
9 O 0.337225 -4.385569 -0.381945 -0.003128 0.000044 -0.000386
10 C 0.476590 -5.747223 -2.716777 0.001520 -0.000028 0.000110
11 C -0.884758 -0.711198 1.721307 -0.000456 -0.001102 0.002027
12 H -3.142441 1.504619 5.548344 -0.000012 0.000013 -0.000011
13 H 0.071792 5.503131 0.532168 -0.000016 0.000016 -0.000004
14 H 2.325477 3.617924 -3.134571 0.000035 0.000000 -0.000001
15 H 3.538453 0.105941 -5.069475 -0.000073 0.000012 -0.000045
16 H 0.028978 -7.689715 -2.224926 0.000222 -0.000035 0.000054
17 H 2.350210 -5.648455 -3.547877 -0.000058 0.000175 -0.000112
18 H -0.915960 -5.042709 -4.063336 -0.000128 -0.000144 0.000061
19 H -1.776154 -1.964251 3.059845 0.001100 0.001224 -0.001759
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6 7 8
1 0.0483 -0.0661 -0.0415 -0.0789 0.0485 0.0290 0.0123 0.0270
2 -0.0661 0.7687 0.1442 0.0451 -0.6822 -0.1047 0.0234 -0.0400
3 -0.0415 0.1442 0.0995 0.0288 -0.1102 -0.1151 0.0098 -0.0472
4 -0.0789 0.0451 0.0288 0.2887 -0.0038 -0.1662 -0.1091 0.0098
5 0.0485 -0.6822 -0.1102 -0.0038 0.9235 0.0435 -0.0006 -0.1000
6 0.0290 -0.1047 -0.1151 -0.1662 0.0435 0.4598 0.0612 -0.0170
7 0.0123 0.0234 0.0098 -0.1091 -0.0006 0.0612 0.2761 0.0257
8 0.0270 -0.0400 -0.0472 0.0098 -0.1000 -0.0170 0.0257 0.6869
9 0.0102 -0.0420 -0.0011 0.0611 0.0014 -0.1708 -0.2245 -0.0106
10 0.0003 -0.0047 -0.0012 -0.0110 0.0016 0.0208 -0.1127 -0.0389
11 0.0001 -0.0045 -0.0004 0.0011 0.0251 -0.0004 -0.0634 -0.1991
12 -0.0010 0.0077 0.0018 0.0205 -0.0013 -0.0320 0.0718 0.0577
13 -0.0003 0.0041 -0.0001 0.0044 -0.0083 0.0020 -0.0124 -0.0170
14 0.0010 -0.0035 -0.0017 -0.0049 0.0026 0.0080 0.0093 0.0484
15 -0.0003 -0.0065 -0.0004 0.0026 0.0126 0.0027 0.0349 0.0291
16 0.0009 -0.0033 -0.0018 -0.0031 0.0019 0.0041 -0.0038 -0.0165
17 0.0005 0.0025 -0.0007 0.0012 -0.0069 -0.0020 -0.0182 -0.0487
18 -0.0014 0.0045 0.0023 0.0033 -0.0027 -0.0061 0.0002 0.0218
19 -0.0015 0.0074 0.0030 0.0022 -0.0055 -0.0047 -0.0046 0.0041
20 0.0003 0.0001 -0.0005 -0.0021 0.0021 0.0035 0.0021 0.0003
21 0.0022 -0.0102 -0.0040 -0.0041 0.0078 0.0062 0.0054 -0.0051
22 -0.0019 0.0020 0.0003 0.0077 -0.0011 -0.0001 0.0090 0.0397
23 -0.0002 0.0029 0.0005 0.0011 -0.0070 -0.0024 0.0163 -0.0095
24 0.0002 -0.0029 -0.0023 0.0003 0.0009 0.0077 -0.0063 -0.0637
25 -0.0002 -0.0010 -0.0001 0.0008 -0.0009 -0.0008 0.0028 -0.0065
26 0.0017 -0.0032 -0.0026 -0.0033 0.0027 0.0051 -0.0006 0.0009
27 0.0002 0.0000 -0.0007 -0.0005 -0.0007 0.0014 0.0057 0.0033
28 -0.0001 -0.0000 -0.0001 0.0005 -0.0001 -0.0006 0.0012 0.0021
29 -0.0003 0.0006 0.0004 0.0003 -0.0005 -0.0002 0.0007 -0.0012
30 -0.0004 0.0003 0.0005 0.0004 0.0004 -0.0005 0.0001 -0.0000
31 0.0007 0.0015 0.0049 -0.0015 0.0194 0.0013 -0.0791 -0.0110
32 -0.0012 0.0061 0.0024 0.0113 -0.0283 -0.0209 0.0143 -0.3178
33 0.0047 -0.0022 -0.0040 0.0011 -0.0328 -0.0054 0.0295 0.0023
34 0.0192 -0.0038 -0.0007 -0.0963 -0.0509 0.0588 0.0053 -0.0110
35 -0.0131 -0.0480 0.0180 -0.0524 -0.1337 0.0817 0.0028 0.0057
36 -0.0012 0.0026 0.0209 0.0589 0.0788 -0.1506 0.0168 0.0175
37 -0.0002 0.0016 0.0000 -0.0020 -0.0020 -0.0025 0.0045 -0.0126
38 0.0004 0.0033 -0.0004 0.0004 -0.0020 -0.0005 -0.0002 -0.0173
39 -0.0002 -0.0016 -0.0000 -0.0023 0.0023 0.0004 -0.0023 0.0203
40 0.0001 0.0001 0.0001 0.0006 -0.0016 -0.0003 0.0038 0.0007
41 -0.0001 -0.0007 0.0000 0.0006 0.0004 -0.0011 0.0013 -0.0014
42 0.0001 -0.0001 -0.0000 -0.0002 0.0024 0.0008 0.0051 -0.0020
43 0.0002 -0.0014 -0.0004 0.0002 0.0005 -0.0002 0.0011 -0.0006
44 0.0002 -0.0014 -0.0004 0.0001 0.0003 -0.0001 0.0010 -0.0005
45 -0.0003 0.0018 0.0005 -0.0002 -0.0007 0.0003 -0.0012 0.0003
46 0.0000 -0.0001 -0.0001 -0.0001 0.0002 0.0002 -0.0000 0.0002
47 0.0002 -0.0006 -0.0004 -0.0004 0.0006 0.0008 0.0003 0.0006
48 0.0001 -0.0002 -0.0001 0.0001 -0.0001 -0.0002 0.0005 0.0003
49 0.0000 -0.0003 -0.0000 0.0002 -0.0002 -0.0004 0.0003 -0.0006
50 -0.0001 0.0009 0.0003 0.0000 -0.0004 -0.0001 -0.0005 0.0002
51 0.0000 0.0001 -0.0001 -0.0002 0.0000 0.0003 -0.0003 0.0001
52 -0.0000 0.0004 0.0001 -0.0002 0.0001 0.0003 -0.0004 0.0004
53 -0.0002 0.0008 0.0003 0.0002 -0.0005 -0.0003 0.0001 0.0005
54 0.0000 0.0002 -0.0000 -0.0002 -0.0000 0.0003 -0.0001 0.0005
55 0.0006 -0.0001 0.0004 -0.0031 0.0002 -0.0022 0.0035 -0.0014
56 0.0003 0.0012 -0.0005 -0.0012 -0.0021 0.0022 -0.0137 -0.0140
57 0.0004 0.0003 0.0001 -0.0023 -0.0002 -0.0007 -0.0022 0.0014
9 10 11 12 13 14 15 16
1 0.0102 0.0003 0.0001 -0.0010 -0.0003 0.0010 -0.0003 0.0009
2 -0.0420 -0.0047 -0.0045 0.0077 0.0041 -0.0035 -0.0065 -0.0033
3 -0.0011 -0.0012 -0.0004 0.0018 -0.0001 -0.0017 -0.0004 -0.0018
4 0.0611 -0.0110 0.0011 0.0205 0.0044 -0.0049 0.0026 -0.0031
5 0.0014 0.0016 0.0251 -0.0013 -0.0083 0.0026 0.0126 0.0019
6 -0.1708 0.0208 -0.0004 -0.0320 0.0020 0.0080 0.0027 0.0041
7 -0.2245 -0.1127 -0.0634 0.0718 -0.0124 0.0093 0.0349 -0.0038
8 -0.0106 -0.0389 -0.1991 0.0577 -0.0170 0.0484 0.0291 -0.0165
9 0.5011 0.0735 0.0965 -0.1810 0.0336 -0.0118 -0.0446 -0.0012
10 0.0735 0.2863 -0.0011 -0.2435 -0.1292 0.0260 0.1134 0.0097
11 0.0965 -0.0011 0.7405 0.0326 0.0578 -0.1638 -0.0984 0.0196
12 -0.1810 -0.2435 0.0326 0.5283 0.1160 -0.0485 -0.2455 -0.0105
13 0.0336 -0.1292 0.0578 0.1160 0.3017 0.0180 -0.2811 -0.0819
14 -0.0118 0.0260 -0.1638 -0.0485 0.0180 0.6596 -0.0011 0.0207
15 -0.0446 0.1134 -0.0984 -0.2455 -0.2811 -0.0011 0.5638 0.0323
16 -0.0012 0.0097 0.0196 -0.0105 -0.0819 0.0207 0.0323 0.3060
17 0.0261 0.0457 -0.0156 -0.0729 -0.0231 -0.2980 0.0252 0.0154
18 -0.0024 -0.0085 -0.0303 0.0147 0.0277 -0.0429 -0.1095 -0.2422
19 0.0064 0.0071 0.0004 -0.0004 -0.0005 0.0061 0.0128 -0.1042
20 -0.0033 -0.0042 -0.0030 0.0064 0.0305 -0.0239 -0.0474 0.0222
21 -0.0103 -0.0010 -0.0011 0.0085 0.0149 -0.0122 -0.0134 0.0975
22 -0.0039 -0.0192 -0.0061 0.0273 0.0153 -0.0315 -0.0205 -0.1105
23 -0.0269 -0.0054 0.0041 0.0089 -0.0116 -0.0376 0.0135 -0.0684
24 0.0099 0.0273 0.0086 -0.0446 -0.0177 0.0489 0.0358 0.0643
25 0.0031 -0.0015 0.0017 0.0009 0.0013 0.0022 0.0065 0.0025
26 -0.0018 0.0010 -0.0056 -0.0017 -0.0019 0.0080 0.0029 0.0040
27 -0.0038 -0.0003 -0.0016 -0.0008 0.0048 -0.0022 -0.0024 0.0015
28 0.0006 0.0004 -0.0018 -0.0010 -0.0010 0.0007 0.0013 0.0034
29 0.0003 -0.0007 0.0021 0.0010 0.0022 -0.0013 -0.0021 -0.0029
30 0.0012 -0.0011 0.0025 0.0017 0.0016 -0.0010 -0.0024 -0.0029
31 0.0287 0.0145 -0.0125 -0.0105 -0.0057 0.0074 0.0066 -0.0162
32 -0.0385 -0.0341 -0.0441 0.0510 0.0124 -0.0292 -0.0207 0.0099
33 -0.1084 -0.0126 0.0152 0.0293 0.0073 -0.0131 -0.0143 0.0298
34 0.0163 0.0001 0.0018 0.0043 -0.0006 -0.0004 -0.0004 0.0006
35 -0.0053 0.0003 -0.0015 -0.0006 0.0001 0.0010 -0.0000 0.0001
36 -0.0108 0.0041 -0.0033 -0.0041 -0.0003 0.0007 -0.0003 -0.0001
37 -0.0032 -0.0429 0.0100 0.0112 0.0027 0.0150 0.0019 0.0040
38 -0.0006 0.0111 -0.3348 -0.0337 0.0002 -0.0083 -0.0009 -0.0000
39 0.0079 0.0116 -0.0321 -0.0569 0.0008 -0.0249 0.0006 0.0050
40 0.0054 -0.0045 -0.0103 0.0108 -0.0938 -0.0709 0.0923 0.0022
41 -0.0024 0.0049 0.0121 -0.0071 -0.0713 -0.1529 0.1050 -0.0158
42 -0.0012 0.0123 0.0166 -0.0155 0.0918 0.1053 -0.1700 0.0015
43 -0.0016 -0.0016 -0.0011 0.0012 0.0009 -0.0001 -0.0019 -0.0153
44 -0.0018 -0.0009 -0.0021 0.0012 0.0033 0.0032 -0.0046 0.0069
45 0.0022 0.0012 0.0014 -0.0026 -0.0022 0.0008 0.0028 0.0185
46 -0.0000 0.0000 0.0001 -0.0001 0.0001 -0.0002 -0.0002 -0.0003
47 -0.0003 0.0002 0.0001 -0.0003 0.0000 0.0003 0.0002 0.0010
48 -0.0005 -0.0001 -0.0004 0.0000 -0.0003 0.0004 0.0008 0.0011
49 -0.0005 -0.0003 -0.0003 0.0006 0.0001 0.0004 0.0002 -0.0014
50 0.0005 0.0005 0.0001 -0.0007 -0.0000 -0.0005 0.0001 0.0019
51 -0.0000 0.0003 -0.0001 -0.0004 -0.0001 -0.0004 -0.0001 0.0002
52 0.0005 0.0005 0.0002 -0.0007 0.0001 -0.0003 -0.0001 0.0009
53 0.0004 0.0001 -0.0001 -0.0003 0.0001 -0.0009 -0.0000 0.0008
54 0.0004 0.0001 -0.0004 -0.0002 0.0001 -0.0002 -0.0001 0.0008
55 -0.0013 0.0031 0.0000 0.0037 -0.0003 0.0004 -0.0012 0.0027
56 0.0210 -0.0006 -0.0060 0.0002 0.0009 0.0001 -0.0014 0.0000
57 0.0061 0.0032 -0.0010 0.0002 -0.0009 -0.0010 0.0004 0.0046
17 18 19 20 21 22 23 24
1 0.0005 -0.0014 -0.0015 0.0003 0.0022 -0.0019 -0.0002 0.0002
2 0.0025 0.0045 0.0074 0.0001 -0.0102 0.0020 0.0029 -0.0029
3 -0.0007 0.0023 0.0030 -0.0005 -0.0040 0.0003 0.0005 -0.0023
4 0.0012 0.0033 0.0022 -0.0021 -0.0041 0.0077 0.0011 0.0003
5 -0.0069 -0.0027 -0.0055 0.0021 0.0078 -0.0011 -0.0070 0.0009
6 -0.0020 -0.0061 -0.0047 0.0035 0.0062 -0.0001 -0.0024 0.0077
7 -0.0182 0.0002 -0.0046 0.0021 0.0054 0.0090 0.0163 -0.0063
8 -0.0487 0.0218 0.0041 0.0003 -0.0051 0.0397 -0.0095 -0.0637
9 0.0261 -0.0024 0.0064 -0.0033 -0.0103 -0.0039 -0.0269 0.0099
10 0.0457 -0.0085 0.0071 -0.0042 -0.0010 -0.0192 -0.0054 0.0273
11 -0.0156 -0.0303 0.0004 -0.0030 -0.0011 -0.0061 0.0041 0.0086
12 -0.0729 0.0147 -0.0004 0.0064 0.0085 0.0273 0.0089 -0.0446
13 -0.0231 0.0277 -0.0005 0.0305 0.0149 0.0153 -0.0116 -0.0177
14 -0.2980 -0.0429 0.0061 -0.0239 -0.0122 -0.0315 -0.0376 0.0489
15 0.0252 -0.1095 0.0128 -0.0474 -0.0134 -0.0205 0.0135 0.0358
16 0.0154 -0.2422 -0.1042 0.0222 0.0975 -0.1105 -0.0684 0.0643
17 0.6721 -0.0033 0.0502 -0.1420 -0.0750 -0.0254 -0.1771 0.0301
18 -0.0033 0.5145 0.0998 -0.0363 -0.1865 0.0646 0.0996 -0.1674
19 0.0502 0.0998 0.1934 0.0813 -0.2487 -0.0150 0.0146 0.0304
20 -0.1420 -0.0363 0.0813 0.4679 -0.1135 -0.0101 0.0108 0.0174
21 -0.0750 -0.1865 -0.2487 -0.1135 0.3941 0.0315 -0.0217 -0.0380
22 -0.0254 0.0646 -0.0150 -0.0101 0.0315 0.2862 0.0094 -0.2299
23 -0.1771 0.0996 0.0146 0.0108 -0.0217 0.0094 0.6556 0.0224
24 0.0301 -0.1674 0.0304 0.0174 -0.0380 -0.2299 0.0224 0.5440
25 -0.0183 0.0053 0.0036 -0.0018 -0.0095 -0.0437 -0.0016 0.0183
26 -0.0512 -0.0067 -0.0041 0.0089 0.0078 -0.0025 -0.2852 0.0178
27 0.0266 0.0019 -0.0052 0.0012 0.0068 0.0189 -0.0120 -0.0983
28 -0.0014 -0.0023 -0.0032 0.0007 0.0016 -0.0090 0.0080 0.0002
29 0.0035 0.0038 -0.0019 -0.0091 -0.0012 0.0032 -0.0382 -0.0347
30 0.0081 0.0083 0.0013 -0.0040 -0.0042 -0.0008 -0.0191 0.0006
31 -0.0163 0.0280 0.0047 -0.0018 -0.0001 -0.1249 0.0475 0.1004
32 0.0618 -0.0126 -0.0048 -0.0085 0.0059 0.0112 -0.1461 -0.0248
33 0.0280 -0.0404 -0.0017 0.0024 0.0055 0.0969 -0.0827 -0.2332
34 -0.0003 -0.0001 0.0000 -0.0001 -0.0002 -0.0008 -0.0005 0.0004
35 -0.0005 -0.0002 -0.0002 0.0003 0.0004 -0.0010 0.0006 0.0016
36 0.0003 0.0007 -0.0001 0.0002 0.0002 0.0004 0.0009 -0.0009
37 0.0008 0.0051 -0.0003 0.0010 0.0005 -0.0006 0.0006 -0.0001
38 -0.0013 -0.0003 -0.0007 0.0008 0.0013 0.0001 0.0001 0.0002
39 -0.0008 -0.0008 0.0004 -0.0015 -0.0006 0.0001 -0.0005 -0.0008
40 -0.0000 0.0025 -0.0012 0.0000 -0.0037 0.0029 0.0002 0.0024
41 -0.0166 0.0232 -0.0001 0.0021 0.0004 0.0003 -0.0052 -0.0009
42 -0.0024 0.0015 -0.0038 0.0002 0.0020 0.0027 -0.0006 0.0002
43 -0.0171 0.0184 -0.0778 -0.1145 0.1087 -0.0001 0.0024 0.0036
44 0.0150 -0.0104 -0.1418 -0.3099 0.2108 0.0019 -0.0014 -0.0028
45 0.0257 -0.0299 0.1092 0.1705 -0.1658 0.0036 -0.0042 -0.0034
46 0.0002 0.0003 -0.0001 -0.0011 0.0004 0.0004 0.0011 0.0004
47 -0.0001 -0.0014 -0.0007 0.0003 0.0006 -0.0002 0.0031 -0.0031
48 -0.0008 -0.0018 0.0001 0.0014 0.0004 -0.0011 -0.0006 -0.0037
49 0.0015 0.0016 -0.0000 -0.0043 -0.0007 -0.0001 -0.0022 0.0006
50 -0.0016 -0.0026 -0.0023 -0.0020 0.0025 0.0020 0.0042 -0.0006
51 -0.0014 -0.0004 -0.0001 0.0019 0.0008 0.0019 0.0053 -0.0002
52 -0.0016 -0.0024 -0.0002 0.0013 0.0020 0.0011 0.0012 -0.0006
53 0.0001 0.0003 -0.0014 -0.0000 0.0007 -0.0020 0.0052 -0.0005
54 -0.0019 -0.0012 -0.0005 0.0010 0.0015 -0.0003 0.0077 0.0013
55 0.0006 0.0045 -0.0001 -0.0010 -0.0001 -0.0022 -0.0103 0.0131
56 -0.0025 -0.0005 0.0009 -0.0001 -0.0014 0.0048 0.0097 -0.0077
57 -0.0014 -0.0020 0.0001 0.0016 -0.0004 0.0132 0.0185 -0.0135
25 26 27 28 29 30 31 32
1 -0.0002 0.0017 0.0002 -0.0001 -0.0003 -0.0004 0.0007 -0.0012
2 -0.0010 -0.0032 0.0000 -0.0000 0.0006 0.0003 0.0015 0.0061
3 -0.0001 -0.0026 -0.0007 -0.0001 0.0004 0.0005 0.0049 0.0024
4 0.0008 -0.0033 -0.0005 0.0005 0.0003 0.0004 -0.0015 0.0113
5 -0.0009 0.0027 -0.0007 -0.0001 -0.0005 0.0004 0.0194 -0.0283
6 -0.0008 0.0051 0.0014 -0.0006 -0.0002 -0.0005 0.0013 -0.0209
7 0.0028 -0.0006 0.0057 0.0012 0.0007 0.0001 -0.0791 0.0143
8 -0.0065 0.0009 0.0033 0.0021 -0.0012 -0.0000 -0.0110 -0.3178
9 0.0031 -0.0018 -0.0038 0.0006 0.0003 0.0012 0.0287 -0.0385
10 -0.0015 0.0010 -0.0003 0.0004 -0.0007 -0.0011 0.0145 -0.0341
11 0.0017 -0.0056 -0.0016 -0.0018 0.0021 0.0025 -0.0125 -0.0441
12 0.0009 -0.0017 -0.0008 -0.0010 0.0010 0.0017 -0.0105 0.0510
13 0.0013 -0.0019 0.0048 -0.0010 0.0022 0.0016 -0.0057 0.0124
14 0.0022 0.0080 -0.0022 0.0007 -0.0013 -0.0010 0.0074 -0.0292
15 0.0065 0.0029 -0.0024 0.0013 -0.0021 -0.0024 0.0066 -0.0207
16 0.0025 0.0040 0.0015 0.0034 -0.0029 -0.0029 -0.0162 0.0099
17 -0.0183 -0.0512 0.0266 -0.0014 0.0035 0.0081 -0.0163 0.0618
18 0.0053 -0.0067 0.0019 -0.0023 0.0038 0.0083 0.0280 -0.0126
19 0.0036 -0.0041 -0.0052 -0.0032 -0.0019 0.0013 0.0047 -0.0048
20 -0.0018 0.0089 0.0012 0.0007 -0.0091 -0.0040 -0.0018 -0.0085
21 -0.0095 0.0078 0.0068 0.0016 -0.0012 -0.0042 -0.0001 0.0059
22 -0.0437 -0.0025 0.0189 -0.0090 0.0032 -0.0008 -0.1249 0.0112
23 -0.0016 -0.2852 -0.0120 0.0080 -0.0382 -0.0191 0.0475 -0.1461
24 0.0183 0.0178 -0.0983 0.0002 -0.0347 0.0006 0.1004 -0.0248
25 0.0652 -0.0084 -0.0352 -0.0518 0.0003 0.0101 0.0049 0.0246
26 -0.0084 0.4906 0.1095 -0.0029 -0.0985 -0.0560 0.0131 -0.0507
27 -0.0352 0.1095 0.3326 0.0089 -0.0301 -0.1827 0.0026 -0.0457
28 -0.0518 -0.0029 0.0089 0.5839 0.0061 -0.0063 0.0014 0.0014
29 0.0003 -0.0985 -0.0301 0.0061 0.5643 -0.0809 -0.0023 -0.0021
30 0.0101 -0.0560 -0.1827 -0.0063 -0.0809 0.4760 -0.0013 0.0047
31 0.0049 0.0131 0.0026 0.0014 -0.0023 -0.0013 0.2935 0.0273
32 0.0246 -0.0507 -0.0457 0.0014 -0.0021 0.0047 0.0273 0.7196
33 0.0062 -0.0224 0.0019 -0.0002 0.0013 0.0013 -0.2544 -0.0027
34 -0.0000 0.0003 0.0001 -0.0000 -0.0001 -0.0000 -0.0010 -0.0001
35 0.0000 0.0004 0.0000 -0.0001 -0.0002 -0.0003 0.0003 0.0021
36 0.0001 -0.0006 -0.0002 0.0000 0.0001 0.0001 0.0002 0.0007
37 -0.0003 -0.0003 -0.0003 -0.0000 -0.0001 -0.0001 0.0026 -0.0017
38 -0.0002 0.0037 -0.0005 0.0001 0.0006 0.0003 -0.0003 -0.0040
39 -0.0004 0.0006 0.0001 -0.0000 0.0000 0.0000 0.0045 0.0014
40 -0.0001 0.0007 -0.0003 0.0001 0.0003 0.0004 -0.0005 0.0011
41 -0.0009 -0.0005 0.0008 -0.0001 0.0007 0.0010 0.0006 0.0000
42 -0.0003 -0.0013 0.0004 0.0001 -0.0003 -0.0004 -0.0007 -0.0012
43 -0.0002 -0.0000 0.0002 -0.0003 0.0002 0.0004 0.0002 0.0011
44 -0.0002 -0.0004 0.0004 0.0003 -0.0010 0.0004 -0.0005 0.0027
45 -0.0002 -0.0001 -0.0003 -0.0000 -0.0001 -0.0005 0.0013 -0.0010
46 0.0022 0.0024 -0.0011 -0.0667 -0.0568 0.0153 0.0000 0.0000
47 -0.0015 -0.0249 -0.0064 -0.0551 -0.2829 0.0674 -0.0007 -0.0004
48 -0.0055 -0.0421 -0.0010 0.0167 0.0803 -0.0681 -0.0002 -0.0009
49 0.0071 0.0048 0.0044 -0.2823 -0.0152 0.0920 -0.0002 0.0010
50 0.0176 -0.0030 -0.0163 -0.0225 -0.0516 0.0115 0.0004 -0.0022
51 0.0263 -0.0093 -0.0252 0.0876 0.0064 -0.0852 0.0001 -0.0016
52 0.0065 -0.0049 -0.0002 -0.1741 0.0654 -0.1096 0.0000 -0.0013
53 -0.0132 0.0034 -0.0209 0.0676 -0.0890 0.0637 0.0010 -0.0010
54 -0.0168 -0.0038 -0.0344 -0.1072 0.0571 -0.1465 0.0007 -0.0012
55 -0.0022 0.0003 -0.0027 -0.0005 -0.0001 -0.0003 -0.0948 -0.0724
56 0.0001 0.0017 0.0005 -0.0002 -0.0003 -0.0003 -0.0745 -0.1593
57 -0.0028 0.0000 0.0008 -0.0004 -0.0002 -0.0001 0.0899 0.1065
33 34 35 36 37 38 39 40
1 0.0047 0.0192 -0.0131 -0.0012 -0.0002 0.0004 -0.0002 0.0001
2 -0.0022 -0.0038 -0.0480 0.0026 0.0016 0.0033 -0.0016 0.0001
3 -0.0040 -0.0007 0.0180 0.0209 0.0000 -0.0004 -0.0000 0.0001
4 0.0011 -0.0963 -0.0524 0.0589 -0.0020 0.0004 -0.0023 0.0006
5 -0.0328 -0.0509 -0.1337 0.0788 -0.0020 -0.0020 0.0023 -0.0016
6 -0.0054 0.0588 0.0817 -0.1506 -0.0025 -0.0005 0.0004 -0.0003
7 0.0295 0.0053 0.0028 0.0168 0.0045 -0.0002 -0.0023 0.0038
8 0.0023 -0.0110 0.0057 0.0175 -0.0126 -0.0173 0.0203 0.0007
9 -0.1084 0.0163 -0.0053 -0.0108 -0.0032 -0.0006 0.0079 0.0054
10 -0.0126 0.0001 0.0003 0.0041 -0.0429 0.0111 0.0116 -0.0045
11 0.0152 0.0018 -0.0015 -0.0033 0.0100 -0.3348 -0.0321 -0.0103
12 0.0293 0.0043 -0.0006 -0.0041 0.0112 -0.0337 -0.0569 0.0108
13 0.0073 -0.0006 0.0001 -0.0003 0.0027 0.0002 0.0008 -0.0938
14 -0.0131 -0.0004 0.0010 0.0007 0.0150 -0.0083 -0.0249 -0.0709
15 -0.0143 -0.0004 -0.0000 -0.0003 0.0019 -0.0009 0.0006 0.0923
16 0.0298 0.0006 0.0001 -0.0001 0.0040 -0.0000 0.0050 0.0022
17 0.0280 -0.0003 -0.0005 0.0003 0.0008 -0.0013 -0.0008 -0.0000
18 -0.0404 -0.0001 -0.0002 0.0007 0.0051 -0.0003 -0.0008 0.0025
19 -0.0017 0.0000 -0.0002 -0.0001 -0.0003 -0.0007 0.0004 -0.0012
20 0.0024 -0.0001 0.0003 0.0002 0.0010 0.0008 -0.0015 0.0000
21 0.0055 -0.0002 0.0004 0.0002 0.0005 0.0013 -0.0006 -0.0037
22 0.0969 -0.0008 -0.0010 0.0004 -0.0006 0.0001 0.0001 0.0029
23 -0.0827 -0.0005 0.0006 0.0009 0.0006 0.0001 -0.0005 0.0002
24 -0.2332 0.0004 0.0016 -0.0009 -0.0001 0.0002 -0.0008 0.0024
25 0.0062 -0.0000 0.0000 0.0001 -0.0003 -0.0002 -0.0004 -0.0001
26 -0.0224 0.0003 0.0004 -0.0006 -0.0003 0.0037 0.0006 0.0007
27 0.0019 0.0001 0.0000 -0.0002 -0.0003 -0.0005 0.0001 -0.0003
28 -0.0002 -0.0000 -0.0001 0.0000 -0.0000 0.0001 -0.0000 0.0001
29 0.0013 -0.0001 -0.0002 0.0001 -0.0001 0.0006 0.0000 0.0003
30 0.0013 -0.0000 -0.0003 0.0001 -0.0001 0.0003 0.0000 0.0004
31 -0.2544 -0.0010 0.0003 0.0002 0.0026 -0.0003 0.0045 -0.0005
32 -0.0027 -0.0001 0.0021 0.0007 -0.0017 -0.0040 0.0014 0.0011
33 0.5432 0.0002 -0.0004 -0.0011 0.0043 -0.0000 -0.0019 -0.0006
34 0.0002 0.0727 0.0628 -0.0775 0.0003 -0.0001 -0.0000 -0.0003
35 -0.0004 0.0628 0.1725 -0.0946 0.0004 -0.0005 -0.0006 0.0005
36 -0.0011 -0.0775 -0.0946 0.1447 0.0000 0.0002 0.0003 -0.0002
37 0.0043 0.0003 0.0004 0.0000 0.0348 -0.0113 -0.0149 -0.0027
38 -0.0000 -0.0001 -0.0005 0.0002 -0.0113 0.3586 0.0355 0.0005
39 -0.0019 -0.0000 -0.0006 0.0003 -0.0149 0.0355 0.0519 -0.0025
40 -0.0006 -0.0003 0.0005 -0.0002 -0.0027 0.0005 -0.0025 0.0923
41 -0.0008 0.0003 0.0004 -0.0005 -0.0001 0.0010 0.0005 0.0784
42 0.0001 -0.0002 -0.0007 -0.0002 -0.0026 -0.0005 -0.0003 -0.1049
43 0.0017 0.0001 0.0004 -0.0002 0.0001 -0.0009 -0.0003 0.0006
44 0.0010 0.0000 0.0003 -0.0000 0.0002 -0.0010 -0.0003 -0.0008
45 -0.0009 -0.0002 -0.0005 0.0003 -0.0002 0.0011 0.0004 0.0001
46 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000
47 0.0009 0.0000 0.0000 -0.0001 -0.0000 -0.0003 -0.0000 -0.0002
48 0.0003 0.0000 0.0001 -0.0000 0.0000 -0.0004 -0.0000 -0.0001
49 0.0003 0.0001 0.0002 -0.0001 0.0000 -0.0004 -0.0001 0.0001
50 -0.0013 -0.0001 -0.0002 0.0002 -0.0001 0.0006 0.0001 -0.0001
51 -0.0007 -0.0001 -0.0001 0.0001 0.0000 0.0002 0.0001 -0.0001
52 -0.0005 -0.0001 -0.0002 0.0001 -0.0001 0.0004 0.0001 -0.0001
53 -0.0011 -0.0001 -0.0001 0.0001 -0.0000 0.0002 0.0001 -0.0001
54 -0.0008 -0.0000 -0.0000 0.0000 -0.0000 0.0002 0.0001 -0.0001
55 0.0895 0.0004 0.0004 -0.0005 0.0005 0.0010 0.0002 0.0004
56 0.1107 0.0011 0.0014 -0.0016 -0.0007 0.0002 0.0010 0.0005
57 -0.1732 -0.0004 -0.0004 0.0007 0.0002 -0.0016 0.0003 -0.0007
41 42 43 44 45 46 47 48
1 -0.0001 0.0001 0.0002 0.0002 -0.0003 0.0000 0.0002 0.0001
2 -0.0007 -0.0001 -0.0014 -0.0014 0.0018 -0.0001 -0.0006 -0.0002
3 0.0000 -0.0000 -0.0004 -0.0004 0.0005 -0.0001 -0.0004 -0.0001
4 0.0006 -0.0002 0.0002 0.0001 -0.0002 -0.0001 -0.0004 0.0001
5 0.0004 0.0024 0.0005 0.0003 -0.0007 0.0002 0.0006 -0.0001
6 -0.0011 0.0008 -0.0002 -0.0001 0.0003 0.0002 0.0008 -0.0002
7 0.0013 0.0051 0.0011 0.0010 -0.0012 -0.0000 0.0003 0.0005
8 -0.0014 -0.0020 -0.0006 -0.0005 0.0003 0.0002 0.0006 0.0003
9 -0.0024 -0.0012 -0.0016 -0.0018 0.0022 -0.0000 -0.0003 -0.0005
10 0.0049 0.0123 -0.0016 -0.0009 0.0012 0.0000 0.0002 -0.0001
11 0.0121 0.0166 -0.0011 -0.0021 0.0014 0.0001 0.0001 -0.0004
12 -0.0071 -0.0155 0.0012 0.0012 -0.0026 -0.0001 -0.0003 0.0000
13 -0.0713 0.0918 0.0009 0.0033 -0.0022 0.0001 0.0000 -0.0003
14 -0.1529 0.1053 -0.0001 0.0032 0.0008 -0.0002 0.0003 0.0004
15 0.1050 -0.1700 -0.0019 -0.0046 0.0028 -0.0002 0.0002 0.0008
16 -0.0158 0.0015 -0.0153 0.0069 0.0185 -0.0003 0.0010 0.0011
17 -0.0166 -0.0024 -0.0171 0.0150 0.0257 0.0002 -0.0001 -0.0008
18 0.0232 0.0015 0.0184 -0.0104 -0.0299 0.0003 -0.0014 -0.0018
19 -0.0001 -0.0038 -0.0778 -0.1418 0.1092 -0.0001 -0.0007 0.0001
20 0.0021 0.0002 -0.1145 -0.3099 0.1705 -0.0011 0.0003 0.0014
21 0.0004 0.0020 0.1087 0.2108 -0.1658 0.0004 0.0006 0.0004
22 0.0003 0.0027 -0.0001 0.0019 0.0036 0.0004 -0.0002 -0.0011
23 -0.0052 -0.0006 0.0024 -0.0014 -0.0042 0.0011 0.0031 -0.0006
24 -0.0009 0.0002 0.0036 -0.0028 -0.0034 0.0004 -0.0031 -0.0037
25 -0.0009 -0.0003 -0.0002 -0.0002 -0.0002 0.0022 -0.0015 -0.0055
26 -0.0005 -0.0013 -0.0000 -0.0004 -0.0001 0.0024 -0.0249 -0.0421
27 0.0008 0.0004 0.0002 0.0004 -0.0003 -0.0011 -0.0064 -0.0010
28 -0.0001 0.0001 -0.0003 0.0003 -0.0000 -0.0667 -0.0551 0.0167
29 0.0007 -0.0003 0.0002 -0.0010 -0.0001 -0.0568 -0.2829 0.0803
30 0.0010 -0.0004 0.0004 0.0004 -0.0005 0.0153 0.0674 -0.0681
31 0.0006 -0.0007 0.0002 -0.0005 0.0013 0.0000 -0.0007 -0.0002
32 0.0000 -0.0012 0.0011 0.0027 -0.0010 0.0000 -0.0004 -0.0009
33 -0.0008 0.0001 0.0017 0.0010 -0.0009 0.0001 0.0009 0.0003
34 0.0003 -0.0002 0.0001 0.0000 -0.0002 -0.0000 0.0000 0.0000
35 0.0004 -0.0007 0.0004 0.0003 -0.0005 -0.0000 0.0000 0.0001
36 -0.0005 -0.0002 -0.0002 -0.0000 0.0003 0.0000 -0.0001 -0.0000
37 -0.0001 -0.0026 0.0001 0.0002 -0.0002 -0.0000 -0.0000 0.0000
38 0.0010 -0.0005 -0.0009 -0.0010 0.0011 -0.0000 -0.0003 -0.0004
39 0.0005 -0.0003 -0.0003 -0.0003 0.0004 0.0000 -0.0000 -0.0000
40 0.0784 -0.1049 0.0006 -0.0008 0.0001 -0.0000 -0.0002 -0.0001
41 0.1606 -0.1149 0.0008 -0.0015 -0.0013 -0.0000 -0.0003 -0.0003
42 -0.1149 0.1803 0.0002 0.0013 0.0004 0.0001 0.0002 0.0001
43 0.0008 0.0002 0.0912 0.1305 -0.1284 0.0000 -0.0001 0.0000
44 -0.0015 0.0013 0.1305 0.2978 -0.1936 -0.0004 -0.0001 0.0002
45 -0.0013 0.0004 -0.1284 -0.1936 0.1948 -0.0001 0.0001 0.0002
46 -0.0000 0.0001 0.0000 -0.0004 -0.0001 0.0620 0.0608 -0.0181
47 -0.0003 0.0002 -0.0001 -0.0001 0.0001 0.0608 0.3132 -0.0654
48 -0.0003 0.0001 0.0000 0.0002 0.0002 -0.0181 -0.0654 0.0786
49 0.0001 -0.0002 0.0002 -0.0006 -0.0002 -0.0040 -0.0011 0.0008
50 -0.0000 0.0001 -0.0005 -0.0004 0.0007 -0.0278 0.0006 0.0107
51 -0.0001 0.0001 -0.0001 0.0002 0.0001 0.0077 0.0022 -0.0013
52 -0.0001 0.0001 -0.0002 -0.0001 0.0003 0.0063 -0.0020 0.0060
53 -0.0001 0.0001 -0.0003 -0.0001 0.0001 0.0215 -0.0083 0.0181
54 -0.0001 0.0001 -0.0001 -0.0001 0.0001 -0.0053 0.0042 -0.0033
55 0.0007 -0.0008 0.0000 0.0004 -0.0005 0.0001 0.0001 -0.0001
56 0.0008 -0.0008 0.0006 0.0003 -0.0007 0.0001 0.0002 -0.0001
57 -0.0010 0.0010 -0.0004 -0.0006 0.0002 -0.0000 -0.0002 0.0000
49 50 51 52 53 54 55 56
1 0.0000 -0.0001 0.0000 -0.0000 -0.0002 0.0000 0.0006 0.0003
2 -0.0003 0.0009 0.0001 0.0004 0.0008 0.0002 -0.0001 0.0012
3 -0.0000 0.0003 -0.0001 0.0001 0.0003 -0.0000 0.0004 -0.0005
4 0.0002 0.0000 -0.0002 -0.0002 0.0002 -0.0002 -0.0031 -0.0012
5 -0.0002 -0.0004 0.0000 0.0001 -0.0005 -0.0000 0.0002 -0.0021
6 -0.0004 -0.0001 0.0003 0.0003 -0.0003 0.0003 -0.0022 0.0022
7 0.0003 -0.0005 -0.0003 -0.0004 0.0001 -0.0001 0.0035 -0.0137
8 -0.0006 0.0002 0.0001 0.0004 0.0005 0.0005 -0.0014 -0.0140
9 -0.0005 0.0005 -0.0000 0.0005 0.0004 0.0004 -0.0013 0.0210
10 -0.0003 0.0005 0.0003 0.0005 0.0001 0.0001 0.0031 -0.0006
11 -0.0003 0.0001 -0.0001 0.0002 -0.0001 -0.0004 0.0000 -0.0060
12 0.0006 -0.0007 -0.0004 -0.0007 -0.0003 -0.0002 0.0037 0.0002
13 0.0001 -0.0000 -0.0001 0.0001 0.0001 0.0001 -0.0003 0.0009
14 0.0004 -0.0005 -0.0004 -0.0003 -0.0009 -0.0002 0.0004 0.0001
15 0.0002 0.0001 -0.0001 -0.0001 -0.0000 -0.0001 -0.0012 -0.0014
16 -0.0014 0.0019 0.0002 0.0009 0.0008 0.0008 0.0027 0.0000
17 0.0015 -0.0016 -0.0014 -0.0016 0.0001 -0.0019 0.0006 -0.0025
18 0.0016 -0.0026 -0.0004 -0.0024 0.0003 -0.0012 0.0045 -0.0005
19 -0.0000 -0.0023 -0.0001 -0.0002 -0.0014 -0.0005 -0.0001 0.0009
20 -0.0043 -0.0020 0.0019 0.0013 -0.0000 0.0010 -0.0010 -0.0001
21 -0.0007 0.0025 0.0008 0.0020 0.0007 0.0015 -0.0001 -0.0014
22 -0.0001 0.0020 0.0019 0.0011 -0.0020 -0.0003 -0.0022 0.0048
23 -0.0022 0.0042 0.0053 0.0012 0.0052 0.0077 -0.0103 0.0097
24 0.0006 -0.0006 -0.0002 -0.0006 -0.0005 0.0013 0.0131 -0.0077
25 0.0071 0.0176 0.0263 0.0065 -0.0132 -0.0168 -0.0022 0.0001
26 0.0048 -0.0030 -0.0093 -0.0049 0.0034 -0.0038 0.0003 0.0017
27 0.0044 -0.0163 -0.0252 -0.0002 -0.0209 -0.0344 -0.0027 0.0005
28 -0.2823 -0.0225 0.0876 -0.1741 0.0676 -0.1072 -0.0005 -0.0002
29 -0.0152 -0.0516 0.0064 0.0654 -0.0890 0.0571 -0.0001 -0.0003
30 0.0920 0.0115 -0.0852 -0.1096 0.0637 -0.1465 -0.0003 -0.0003
31 -0.0002 0.0004 0.0001 0.0000 0.0010 0.0007 -0.0948 -0.0745
32 0.0010 -0.0022 -0.0016 -0.0013 -0.0010 -0.0012 -0.0724 -0.1593
33 0.0003 -0.0013 -0.0007 -0.0005 -0.0011 -0.0008 0.0895 0.1107
34 0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0000 0.0004 0.0011
35 0.0002 -0.0002 -0.0001 -0.0002 -0.0001 -0.0000 0.0004 0.0014
36 -0.0001 0.0002 0.0001 0.0001 0.0001 0.0000 -0.0005 -0.0016
37 0.0000 -0.0001 0.0000 -0.0001 -0.0000 -0.0000 0.0005 -0.0007
38 -0.0004 0.0006 0.0002 0.0004 0.0002 0.0002 0.0010 0.0002
39 -0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0002 0.0010
40 0.0001 -0.0001 -0.0001 -0.0001 -0.0001 -0.0001 0.0004 0.0005
41 0.0001 -0.0000 -0.0001 -0.0001 -0.0001 -0.0001 0.0007 0.0008
42 -0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 -0.0008 -0.0008
43 0.0002 -0.0005 -0.0001 -0.0002 -0.0003 -0.0001 0.0000 0.0006
44 -0.0006 -0.0004 0.0002 -0.0001 -0.0001 -0.0001 0.0004 0.0003
45 -0.0002 0.0007 0.0001 0.0003 0.0001 0.0001 -0.0005 -0.0007
46 -0.0040 -0.0278 0.0077 0.0063 0.0215 -0.0053 0.0001 0.0001
47 -0.0011 0.0006 0.0022 -0.0020 -0.0083 0.0042 0.0001 0.0002
48 0.0008 0.0107 -0.0013 0.0060 0.0181 -0.0033 -0.0001 -0.0001
49 0.2991 0.0194 -0.1048 -0.0193 -0.0029 0.0071 0.0002 0.0002
50 0.0194 0.0537 -0.0023 0.0125 0.0018 -0.0034 0.0000 0.0001
51 -0.1048 -0.0023 0.1010 -0.0185 -0.0010 0.0104 -0.0001 -0.0000
52 -0.0193 0.0125 -0.0185 0.1795 -0.0710 0.1224 0.0000 -0.0000
53 -0.0029 0.0018 -0.0010 -0.0710 0.0881 -0.0597 -0.0002 -0.0000
54 0.0071 -0.0034 0.0104 0.1224 -0.0597 0.1721 -0.0002 -0.0000
55 0.0002 0.0000 -0.0001 0.0000 -0.0002 -0.0002 0.0917 0.0815
56 0.0002 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0815 0.1686
57 -0.0002 0.0002 0.0003 0.0000 -0.0000 0.0000 -0.1015 -0.1208
57
1 0.0004
2 0.0003
3 0.0001
4 -0.0023
5 -0.0002
6 -0.0007
7 -0.0022
8 0.0014
9 0.0061
10 0.0032
11 -0.0010
12 0.0002
13 -0.0009
14 -0.0010
15 0.0004
16 0.0046
17 -0.0014
18 -0.0020
19 0.0001
20 0.0016
21 -0.0004
22 0.0132
23 0.0185
24 -0.0135
25 -0.0028
26 0.0000
27 0.0008
28 -0.0004
29 -0.0002
30 -0.0001
31 0.0899
32 0.1065
33 -0.1732
34 -0.0004
35 -0.0004
36 0.0007
37 0.0002
38 -0.0016
39 0.0003
40 -0.0007
41 -0.0010
42 0.0010
43 -0.0004
44 -0.0006
45 0.0002
46 -0.0000
47 -0.0002
48 0.0000
49 -0.0002
50 0.0002
51 0.0003
52 0.0000
53 -0.0000
54 0.0000
55 -0.1015
56 -0.1208
57 0.1797
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.4583 [ -2.2012]
d_dipole_x/ = 0.3690 [ 1.7725]
d_dipole_x/ = 0.1968 [ 0.9454]
d_dipole_x/ = 0.5518 [ 2.6502]
d_dipole_x/ = -0.3146 [ -1.5110]
d_dipole_x/ = -0.6311 [ -3.0314]
d_dipole_x/ = -0.2493 [ -1.1976]
d_dipole_x/ = 0.1470 [ 0.7062]
d_dipole_x/ = 0.3526 [ 1.6937]
d_dipole_x/ = -0.0896 [ -0.4301]
d_dipole_x/ = -0.0050 [ -0.0239]
d_dipole_x/ = -0.0151 [ -0.0725]
d_dipole_x/ = -0.1490 [ -0.7159]
d_dipole_x/ = 0.1992 [ 0.9567]
d_dipole_x/ = -0.0316 [ -0.1518]
d_dipole_x/ = 0.5006 [ 2.4045]
d_dipole_x/ = -0.2145 [ -1.0303]
d_dipole_x/ = -0.6216 [ -2.9856]
d_dipole_x/ = -0.7537 [ -3.6202]
d_dipole_x/ = 0.2014 [ 0.9676]
d_dipole_x/ = 0.6324 [ 3.0373]
d_dipole_x/ = -0.0610 [ -0.2928]
d_dipole_x/ = -0.1557 [ -0.7478]
d_dipole_x/ = 0.1699 [ 0.8162]
d_dipole_x/ = -0.2027 [ -0.9734]
d_dipole_x/ = 0.1045 [ 0.5020]
d_dipole_x/ = -0.0280 [ -0.1344]
d_dipole_x/ = 0.2732 [ 1.3121]
d_dipole_x/ = 0.0128 [ 0.0616]
d_dipole_x/ = 0.0184 [ 0.0882]
d_dipole_x/ = -0.0318 [ -0.1528]
d_dipole_x/ = -0.0848 [ -0.4074]
d_dipole_x/ = -0.1532 [ -0.7360]
d_dipole_x/ = 0.0178 [ 0.0856]
d_dipole_x/ = -0.1114 [ -0.5350]
d_dipole_x/ = 0.0787 [ 0.3779]
d_dipole_x/ = 0.1176 [ 0.5648]
d_dipole_x/ = -0.0254 [ -0.1221]
d_dipole_x/ = 0.0271 [ 0.1301]
d_dipole_x/ = 0.0880 [ 0.4229]
d_dipole_x/ = -0.0099 [ -0.0476]
d_dipole_x/ = 0.0832 [ 0.3996]
d_dipole_x/ = 0.3715 [ 1.7844]
d_dipole_x/ = -0.0098 [ -0.0470]
d_dipole_x/ = -0.0646 [ -0.3104]
d_dipole_x/ = 0.0789 [ 0.3790]
d_dipole_x/ = -0.0361 [ -0.1736]
d_dipole_x/ = 0.0205 [ 0.0985]
d_dipole_x/ = -0.0680 [ -0.3267]
d_dipole_x/ = -0.0472 [ -0.2269]
d_dipole_x/ = 0.0254 [ 0.1219]
d_dipole_x/ = -0.0574 [ -0.2755]
d_dipole_x/ = 0.0654 [ 0.3142]
d_dipole_x/ = -0.0719 [ -0.3455]
d_dipole_x/ = 0.1262 [ 0.6064]
d_dipole_x/ = -0.0015 [ -0.0074]
d_dipole_x/ = 0.0343 [ 0.1645]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.1050 [ 0.5045]
d_dipole_y/ = -1.2101 [ -5.8125]
d_dipole_y/ = -0.2341 [ -1.1245]
d_dipole_y/ = -0.2623 [ -1.2597]
d_dipole_y/ = 1.2897 [ 6.1947]
d_dipole_y/ = 0.4961 [ 2.3827]
d_dipole_y/ = 0.0662 [ 0.3181]
d_dipole_y/ = -0.2013 [ -0.9670]
d_dipole_y/ = -0.1151 [ -0.5526]
d_dipole_y/ = -0.0868 [ -0.4168]
d_dipole_y/ = 0.0640 [ 0.3074]
d_dipole_y/ = 0.1364 [ 0.6550]
d_dipole_y/ = 0.1967 [ 0.9449]
d_dipole_y/ = -0.1316 [ -0.6321]
d_dipole_y/ = -0.2970 [ -1.4263]
d_dipole_y/ = -0.3173 [ -1.5240]
d_dipole_y/ = 0.1291 [ 0.6202]
d_dipole_y/ = 0.5484 [ 2.6341]
d_dipole_y/ = 0.3789 [ 1.8199]
d_dipole_y/ = -0.2838 [ -1.3633]
d_dipole_y/ = -0.5531 [ -2.6567]
d_dipole_y/ = 0.0026 [ 0.0123]
d_dipole_y/ = 1.6629 [ 7.9872]
d_dipole_y/ = -0.0786 [ -0.3773]
d_dipole_y/ = 0.1842 [ 0.8846]
d_dipole_y/ = -1.7172 [ -8.2482]
d_dipole_y/ = -0.4090 [ -1.9646]
d_dipole_y/ = -0.1786 [ -0.8579]
d_dipole_y/ = 0.7184 [ 3.4505]
d_dipole_y/ = 0.6039 [ 2.9008]
d_dipole_y/ = 0.1197 [ 0.5751]
d_dipole_y/ = -0.0762 [ -0.3661]
d_dipole_y/ = -0.2762 [ -1.3269]
d_dipole_y/ = -0.0319 [ -0.1532]
d_dipole_y/ = -0.0553 [ -0.2654]
d_dipole_y/ = 0.0513 [ 0.2465]
d_dipole_y/ = 0.0064 [ 0.0309]
d_dipole_y/ = 0.0886 [ 0.4254]
d_dipole_y/ = -0.0091 [ -0.0437]
d_dipole_y/ = -0.0062 [ -0.0299]
d_dipole_y/ = 0.0577 [ 0.2771]
d_dipole_y/ = 0.0060 [ 0.0288]
d_dipole_y/ = -0.0567 [ -0.2722]
d_dipole_y/ = 0.0898 [ 0.4315]
d_dipole_y/ = 0.0659 [ 0.3164]
d_dipole_y/ = -0.0611 [ -0.2934]
d_dipole_y/ = -0.1865 [ -0.8959]
d_dipole_y/ = 0.0157 [ 0.0753]
d_dipole_y/ = 0.0346 [ 0.1660]
d_dipole_y/ = 0.0967 [ 0.4643]
d_dipole_y/ = -0.1069 [ -0.5133]
d_dipole_y/ = 0.0380 [ 0.1825]
d_dipole_y/ = 0.0335 [ 0.1607]
d_dipole_y/ = -0.0950 [ -0.4562]
d_dipole_y/ = -0.0050 [ -0.0239]
d_dipole_y/ = 0.0924 [ 0.4436]
d_dipole_y/ = 0.0005 [ 0.0024]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.1877 [ 0.9014]
d_dipole_z/ = -0.6554 [ -3.1479]
d_dipole_z/ = -0.6953 [ -3.3398]
d_dipole_z/ = -0.6447 [ -3.0966]
d_dipole_z/ = 0.5720 [ 2.7476]
d_dipole_z/ = 1.2429 [ 5.9700]
d_dipole_z/ = 0.3473 [ 1.6681]
d_dipole_z/ = -0.2385 [ -1.1457]
d_dipole_z/ = -0.6465 [ -3.1051]
d_dipole_z/ = -0.0089 [ -0.0425]
d_dipole_z/ = -0.0144 [ -0.0691]
d_dipole_z/ = -0.0639 [ -0.3069]
d_dipole_z/ = -0.0277 [ -0.1329]
d_dipole_z/ = -0.2916 [ -1.4008]
d_dipole_z/ = -0.1241 [ -0.5961]
d_dipole_z/ = -0.6429 [ -3.0881]
d_dipole_z/ = 0.2839 [ 1.3636]
d_dipole_z/ = 0.9970 [ 4.7889]
d_dipole_z/ = 0.6715 [ 3.2253]
d_dipole_z/ = -0.3176 [ -1.5253]
d_dipole_z/ = -1.2642 [ -6.0720]
d_dipole_z/ = 0.1871 [ 0.8986]
d_dipole_z/ = 0.4814 [ 2.3122]
d_dipole_z/ = -0.2925 [ -1.4049]
d_dipole_z/ = -0.0901 [ -0.4328]
d_dipole_z/ = -0.6017 [ -2.8899]
d_dipole_z/ = -0.4808 [ -2.3095]
d_dipole_z/ = 0.0329 [ 0.1581]
d_dipole_z/ = 0.1960 [ 0.9416]
d_dipole_z/ = 0.5978 [ 2.8713]
d_dipole_z/ = -0.1386 [ -0.6657]
d_dipole_z/ = 0.1007 [ 0.4839]
d_dipole_z/ = 0.1100 [ 0.5283]
d_dipole_z/ = 0.0830 [ 0.3984]
d_dipole_z/ = 0.1767 [ 0.8487]
d_dipole_z/ = -0.0595 [ -0.2860]
d_dipole_z/ = 0.0325 [ 0.1563]
d_dipole_z/ = 0.0275 [ 0.1319]
d_dipole_z/ = 0.0995 [ 0.4778]
d_dipole_z/ = 0.0779 [ 0.3742]
d_dipole_z/ = 0.0020 [ 0.0095]
d_dipole_z/ = 0.0183 [ 0.0880]
d_dipole_z/ = -0.0805 [ -0.3866]
d_dipole_z/ = 0.0017 [ 0.0082]
d_dipole_z/ = 0.4188 [ 2.0116]
d_dipole_z/ = 0.0110 [ 0.0528]
d_dipole_z/ = 0.0011 [ 0.0051]
d_dipole_z/ = 0.0386 [ 0.1855]
d_dipole_z/ = 0.0451 [ 0.2167]
d_dipole_z/ = 0.0254 [ 0.1220]
d_dipole_z/ = -0.0014 [ -0.0067]
d_dipole_z/ = -0.0684 [ -0.3287]
d_dipole_z/ = 0.0793 [ 0.3809]
d_dipole_z/ = -0.0517 [ -0.2485]
d_dipole_z/ = 0.0294 [ 0.1411]
d_dipole_z/ = 0.0026 [ 0.0123]
d_dipole_z/ = 0.0931 [ 0.4472]
triangle hessian written to
/dtemp/bylaska/SNWC/tntjob_10409/dft-b3lyp-H8C8O3-10409.hess
derivative dipole written to
/dtemp/bylaska/SNWC/tntjob_10409/dft-b3lyp-H8C8O3-10409.fd_ddipole
Deleting state for dft with suffix hess
/dtemp/bylaska/SNWC/tntjob_10409/dft-b3lyp-H8C8O3-10409.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 -2.5320728D+00 5.1720212D+00 4.7389951D+00 1.5994910D+01
C 2 -2.3135341D+00 2.9415343D+00 4.2703110D+00 1.2000000D+01
C 3 -9.8632211D-01 1.8978355D+00 2.0572695D+00 1.2000000D+01
C 4 1.6113401D-01 3.4796218D+00 2.8095081D-01 1.2000000D+01
C 5 1.4002012D+00 2.4198401D+00 -1.7540511D+00 1.2000000D+01
C 6 1.5324245D+00 -2.0014096D-01 -2.0757504D+00 1.2000000D+01
O 7 2.8497418D+00 -1.2301274D+00 -4.0464411D+00 1.5994910D+01
C 8 3.4101405D-01 -1.8098105D+00 -3.2974185D-01 1.2000000D+01
O 9 3.3722505D-01 -4.3855693D+00 -3.8194472D-01 1.5994910D+01
C 10 4.7658991D-01 -5.7472233D+00 -2.7167770D+00 1.2000000D+01
C 11 -8.8475776D-01 -7.1119810D-01 1.7213065D+00 1.2000000D+01
H 12 -3.1424414D+00 1.5046193D+00 5.5483440D+00 1.0078250D+00
H 13 7.1791542D-02 5.5031310D+00 5.3216754D-01 1.0078250D+00
H 14 2.3254772D+00 3.6179237D+00 -3.1345707D+00 1.0078250D+00
H 15 3.5384525D+00 1.0594140D-01 -5.0694753D+00 1.0078250D+00
H 16 2.8977638D-02 -7.6897146D+00 -2.2249262D+00 1.0078250D+00
H 17 2.3502098D+00 -5.6484548D+00 -3.5478770D+00 1.0078250D+00
H 18 -9.1596030D-01 -5.0427086D+00 -4.0633358D+00 1.0078250D+00
H 19 -1.7761543D+00 -1.9642509D+00 3.0698452D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 3.01794D+00
2 -4.13523D+00 4.80592D+01
3 -2.59710D+00 9.01242D+00 6.22203D+00
4 -5.69423D+00 3.25269D+00 2.07855D+00 2.40544D+01
5 3.50062D+00 -4.92403D+01 -7.95517D+00 -3.18929D-01 7.69551D+01
6 2.09106D+00 -7.55820D+00 -8.30981D+00 -1.38505D+01 3.62152D+00 3.83135D+01
7 8.85132D-01 1.68914D+00 7.05259D-01 -9.09164D+00 -5.24730D-02 5.10396D+00 2.30045D+01
8 1.95113D+00 -2.88982D+00 -3.40482D+00 8.13663D-01 -8.33319D+00 -1.41949D+00 2.14030D+00 5.72424D+01
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33 4.00082D-01 8.07723D+00 -6.89440D+00 -1.94374D+01 4.49967D-01 -1.61874D+00 1.39819D-01 -1.59906D-02 1.09003D-01 1.11586D-01
34 -4.68516D-02 -2.18379D-01 -1.46513D-01 1.01467D-01 -9.96005D-03 7.88811D-02 3.03360D-02 -1.68324D-03 -2.23628D-02 -6.19552D-03
35 9.60358D-02 -2.83203D-01 1.67519D-01 4.48079D-01 1.04703D-02 8.75895D-02 7.43041D-03 -1.83753D-02 -5.43222D-02 -7.22040D-02
36 4.37084D-02 1.16396D-01 2.46169D-01 -2.66162D-01 1.47560D-02 -1.42102D-01 -4.80543D-02 1.23433D-02 3.56584D-02 2.13753D-02
37 1.22723D-01 -1.85893D-01 1.60567D-01 -1.52551D-02 -8.46540D-02 -6.24316D-02 -6.97388D-02 -5.36293D-03 -2.84328D-02 -3.48159D-02
38 3.29451D-01 3.90604D-02 4.12903D-02 5.55692D-02 -5.65762D-02 9.09502D-01 -1.22582D-01 2.34073D-02 1.80859D-01 7.86201D-02
39 -1.56926D-01 2.67898D-02 -1.46032D-01 -2.43139D-01 -1.09357D-01 1.56936D-01 2.96512D-02 -3.62347D-03 1.41617D-02 7.83280D-04
40 -9.30378D-01 8.43538D-01 5.97892D-02 6.78333D-01 -2.08286D-02 1.84352D-01 -6.63482D-02 1.75106D-02 7.46884D-02 1.01922D-01
41 9.17336D-02 7.76780D-02 -1.49328D+00 -2.52069D-01 -2.14187D-01 -1.17243D-01 2.00703D-01 -1.93387D-02 2.09100D-01 2.73200D-01
42 4.99789D-01 7.79559D-01 -1.59149D-01 6.25307D-02 -6.54719D-02 -3.14988D-01 1.05337D-01 2.66208D-02 -9.88800D-02 -1.06805D-01
43 2.70635D+01 -2.02715D-02 7.02504D-01 1.04721D+00 -5.49348D-02 -6.65657D-03 4.50393D-02 -8.20704D-02 4.54299D-02 1.22251D-01
44 5.25119D+01 5.35083D-01 -4.03891D-01 -7.90824D-01 -4.59198D-02 -9.23401D-02 1.03344D-01 9.51664D-02 -2.90698D-01 1.22782D-01
45 -4.12968D+01 1.02894D+00 -1.20120D+00 -9.79559D-01 -4.51237D-02 -2.22717D-02 -6.93706D-02 -7.31528D-04 -3.02780D-02 -1.47299D-01
46 1.04049D-01 1.06000D-01 3.18322D-01 1.03875D-01 5.38352D-01 6.06877D-01 -2.73424D-01 -1.91789D+01 -1.63191D+01 4.39723D+00
47 1.44819D-01 -4.63314D-02 8.95537D-01 -8.92435D-01 -3.72384D-01 -6.21007D+00 -1.60164D+00 -1.58518D+01 -8.13390D+01 1.93756D+01
48 9.78163D-02 -3.07218D-01 -1.82363D-01 -1.05164D+00 -1.36821D+00 -1.04812D+01 -2.49968D-01 4.79279D+00 2.30786D+01 -1.95729D+01
49 -1.71099D-01 -4.19049D-02 -6.35655D-01 1.70729D-01 1.76806D+00 1.18805D+00 1.09693D+00 -8.11630D+01 -4.36189D+00 2.64449D+01
50 6.29783D-01 5.66934D-01 1.19628D+00 -1.69873D-01 4.37553D+00 -7.58759D-01 -4.07128D+00 -6.45711D+00 -1.48352D+01 3.31729D+00
51 1.92994D-01 5.41121D-01 1.52671D+00 -4.79573D-02 6.53954D+00 -2.30902D+00 -6.28715D+00 2.51830D+01 1.82743D+00 -2.44940D+01
52 4.96997D-01 3.26487D-01 3.48511D-01 -1.69917D-01 1.62527D+00 -1.21992D+00 -4.18947D-02 -5.00764D+01 1.87980D+01 -3.15297D+01
53 1.69458D-01 -5.87638D-01 1.49777D+00 -1.53860D-01 -3.27763D+00 8.56921D-01 -5.21291D+00 1.94383D+01 -2.55879D+01 1.83114D+01
54 3.63451D-01 -9.40946D-02 2.22684D+00 3.85610D-01 -4.19041D+00 -9.35309D-01 -8.55640D+00 -3.08204D+01 1.64312D+01 -4.21274D+01
55 -2.87769D-02 -6.22560D-01 -2.96356D+00 3.75406D+00 -5.48517D-01 6.74775D-02 -6.69704D-01 -1.34071D-01 -4.11300D-02 -8.09998D-02
56 -3.57052D-01 1.37264D+00 2.79005D+00 -2.20161D+00 3.67893D-02 4.10962D-01 1.17738D-01 -5.51155D-02 -8.16765D-02 -7.53046D-02
57 -9.72968D-02 3.80441D+00 5.32408D+00 -3.87306D+00 -6.85545D-01 1.11983D-02 1.91638D-01 -1.10419D-01 -5.64139D-02 -2.27626D-02
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 2.44560D+01
32 2.27463D+00 5.99703D+01
33 -2.12032D+01 -2.29162D-01 4.52685D+01
34 -2.89964D-01 -3.23294D-02 6.14778D-02 7.21500D+01
35 8.82419D-02 6.16980D-01 -1.20368D-01 6.23064D+01 1.71204D+02
36 4.34435D-02 1.91722D-01 -3.14588D-01 -7.69343D+01 -9.38893D+01 1.43601D+02
37 7.49025D-01 -4.93916D-01 1.22849D+00 2.60104D-01 3.62915D-01 3.62773D-02 3.44942D+01
38 -9.91368D-02 -1.15356D+00 -6.83472D-03 -1.29790D-01 -5.19409D-01 1.67837D-01 -1.11745D+01 3.55861D+02
39 1.28556D+00 4.02715D-01 -5.33729D-01 -1.93181D-02 -5.47659D-01 2.60454D-01 -1.48165D+01 3.52418D+01 5.15260D+01
40 -1.57841D-01 3.05521D-01 -1.71039D-01 -3.10870D-01 4.70568D-01 -2.19620D-01 -2.67900D+00 5.23458D-01 -2.50212D+00 9.15974D+01
41 1.61588D-01 2.58785D-03 -2.37647D-01 3.26993D-01 4.12303D-01 -4.67562D-01 -6.82205D-02 1.00891D+00 4.56254D-01 7.77719D+01
42 -1.90462D-01 -3.56028D-01 4.14622D-02 -2.10839D-01 -6.66395D-01 -1.60829D-01 -2.57798D+00 -5.16257D-01 -2.99851D-01 -1.04095D+02
43 6.53779D-02 3.06824D-01 5.01796D-01 1.37740D-01 3.77649D-01 -2.29205D-01 1.25422D-01 -8.96258D-01 -3.18077D-01 5.76758D-01
44 -1.33708D-01 7.72234D-01 2.84784D-01 3.57694D-02 2.67802D-01 -4.60552D-02 1.54853D-01 -9.97656D-01 -2.55167D-01 -8.15463D-01
45 3.76552D-01 -2.80934D-01 -2.45235D-01 -1.95103D-01 -4.66366D-01 2.63777D-01 -2.06974D-01 1.07053D+00 3.94762D-01 8.58460D-02
46 1.19169D-02 8.31793D-03 4.05825D-02 -2.66786D-03 -3.33124D-02 6.57964D-03 -1.76408D-03 -2.04102D-02 2.36298D-03 -4.07847D-02
47 -2.13012D-01 -1.10324D-01 2.69675D-01 3.89150D-02 6.86907D-04 -6.62437D-02 -1.70654D-02 -2.99111D-01 -1.19215D-02 -1.63833D-01
48 -5.50437D-02 -2.55177D-01 9.33241D-02 1.13696D-02 6.39124D-02 -1.16825D-02 9.81337D-04 -4.41753D-01 -4.82916D-02 -1.02258D-01
49 -6.02244D-02 2.77464D-01 9.30224D-02 8.75468D-02 2.19418D-01 -1.28245D-01 1.44920D-02 -3.88051D-01 -1.22877D-01 8.23085D-02
50 1.20051D-01 -6.38931D-01 -3.66684D-01 -1.09183D-01 -2.12552D-01 1.58404D-01 -6.45193D-02 5.75566D-01 1.41986D-01 -6.79508D-02
51 4.09024D-02 -4.48798D-01 -1.89873D-01 -5.48671D-02 -9.43574D-02 7.28362D-02 1.07647D-02 2.44657D-01 9.06889D-02 -7.57766D-02
52 1.35092D-02 -3.80239D-01 -1.32405D-01 -8.60608D-02 -2.24958D-01 1.19281D-01 -5.10818D-02 3.92294D-01 9.95590D-02 -1.19900D-01
53 2.74788D-01 -2.92512D-01 -3.20808D-01 -9.05465D-02 -1.28596D-01 1.43563D-01 -4.05999D-02 2.37047D-01 5.90498D-02 -7.15208D-02
54 2.01227D-01 -3.56575D-01 -2.16470D-01 -3.05868D-02 -4.61775D-02 3.67765D-02 -4.30629D-02 2.19445D-01 4.99224D-02 -7.22501D-02
55 -2.72547D+01 -2.08311D+01 2.57310D+01 3.74385D-01 3.91721D-01 -5.05913D-01 4.78277D-01 1.02071D+00 2.42635D-01 4.08913D-01
56 -2.14296D+01 -4.58095D+01 3.18434D+01 1.04937D+00 1.35224D+00 -1.63519D+00 -6.77258D-01 1.49258D-01 1.03918D+00 5.43050D-01
57 2.58525D+01 3.06175D+01 -4.98162D+01 -3.87514D-01 -4.20068D-01 6.59158D-01 1.80083D-01 -1.60637D+00 3.12660D-01 -7.12194D-01
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 1.59333D+02
42 -1.14005D+02 1.78862D+02
43 8.41752D-01 1.60424D-01 9.05070D+01
44 -1.53273D+00 1.26648D+00 1.29465D+02 2.95439D+02
45 -1.32312D+00 3.84099D-01 -1.27364D+02 -1.92138D+02 1.93316D+02
46 -1.59197D-02 5.88833D-02 2.82746D-02 -3.56915D-01 -6.99034D-02 6.15613D+01
47 -2.64653D-01 2.40039D-01 -7.21499D-02 -9.28109D-02 1.11171D-01 6.03754D+01 3.10815D+02
48 -2.63228D-01 1.34102D-01 2.43585D-02 1.63607D-01 2.01617D-01 -1.79734D+01 -6.49144D+01 7.79575D+01
49 1.27221D-01 -1.50024D-01 1.90055D-01 -6.05003D-01 -1.84215D-01 -3.97633D+00 -1.11034D+00 7.62288D-01 2.96774D+02
50 -7.56659D-03 9.82923D-02 -5.06780D-01 -3.58595D-01 6.45396D-01 -2.76303D+01 6.03823D-01 1.05904D+01 1.92494D+01 5.32444D+01
51 -7.46360D-02 8.65129D-02 -1.07065D-01 1.99088D-01 1.29385D-01 7.62731D+00 2.15230D+00 -1.30631D+00 -1.03939D+02 -2.28045D+00
52 -7.38447D-02 1.28569D-01 -2.35185D-01 -6.44284D-02 3.35816D-01 6.29041D+00 -2.02236D+00 5.92886D+00 -1.91380D+01 1.24177D+01
53 -6.53070D-02 1.17397D-01 -2.77268D-01 -7.52050D-02 8.90728D-02 2.13536D+01 -8.25010D+00 1.79329D+01 -2.87415D+00 1.78269D+00
54 -7.40044D-02 7.43863D-02 -1.44186D-01 -6.47229D-02 9.44181D-02 -5.29341D+00 4.12743D+00 -3.27042D+00 7.01981D+00 -3.35351D+00
55 6.94469D-01 -7.89574D-01 1.08843D-02 4.12935D-01 -4.57003D-01 5.96871D-02 1.19441D-01 -1.37150D-01 2.02213D-01 1.46632D-02
56 8.34799D-01 -8.04180D-01 5.61483D-01 3.42243D-01 -6.91663D-01 6.63640D-02 2.08689D-01 -6.81993D-02 1.86497D-01 5.08426D-02
57 -9.63441D-01 9.78429D-01 -3.72651D-01 -5.78131D-01 1.86033D-01 -4.09659D-02 -2.37667D-01 3.38728D-02 -1.73356D-01 1.95692D-01
51 52 53 54 55 56 57
----- ----- ----- ----- -----
51 1.00263D+02
52 -1.83729D+01 1.78105D+02
53 -9.57567D-01 -7.04247D+01 8.73926D+01
54 1.03573D+01 1.21495D+02 -5.92007D+01 1.70802D+02
55 -6.00733D-02 2.37992D-02 -1.98190D-01 -1.83148D-01 9.09709D+01
56 -3.01150D-02 -1.35278D-02 -8.61668D-03 -2.44749D-02 8.08379D+01 1.67276D+02
57 3.05264D-01 4.46690D-02 -2.40236D-04 2.57187D-02 -1.00703D+02 -1.19880D+02 1.78331D+02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -119.66 -52.35 -26.68 17.68 30.42 32.15
1 -0.00630 0.00245 0.03202 -0.13031 0.05883 -0.00088
2 -0.00940 -0.09312 0.01174 0.01062 0.02838 -0.02341
3 0.01428 -0.01500 -0.02200 -0.08205 0.00663 0.07048
4 -0.02358 0.01420 0.04462 -0.10476 0.05587 -0.00853
5 -0.01609 -0.08874 0.00988 0.00989 0.02671 -0.01917
6 0.03485 -0.03130 -0.00623 -0.06629 0.01356 0.04534
7 -0.02871 0.01786 0.05319 -0.07287 0.01329 -0.00609
8 -0.04321 -0.06599 0.00066 0.00875 0.01919 0.00164
9 0.04411 -0.03732 0.00266 -0.04679 -0.00913 0.03694
10 -0.01763 0.01538 0.04582 -0.07279 -0.04137 0.00715
11 -0.05358 -0.05120 -0.00839 0.00802 0.01333 0.02045
12 0.04081 -0.02523 -0.01074 -0.04781 -0.04992 0.06216
13 -0.02258 0.01206 0.05247 -0.04115 -0.08306 0.01062
14 -0.06596 -0.04098 -0.02147 0.00584 0.00405 0.04106
15 0.04463 -0.03105 -0.00073 -0.02787 -0.07121 0.05425
16 -0.03857 0.01075 0.06771 -0.00810 -0.07001 0.00148
17 -0.06835 -0.04042 -0.02395 0.00474 0.00228 0.04456
18 0.05003 -0.05008 0.02329 -0.00610 -0.05302 0.01812
19 -0.03903 0.00774 0.07240 0.02273 -0.11502 0.00508
20 -0.06993 -0.02475 -0.03550 0.00488 -0.00058 0.07642
21 0.04640 -0.06149 0.03339 0.01424 -0.08199 0.00041
22 -0.05252 0.01286 0.07683 -0.00608 -0.00877 -0.01077
23 -0.05784 -0.05393 -0.01571 0.00461 0.00719 0.02572
24 0.05216 -0.05997 0.03736 -0.00479 -0.00657 -0.00628
25 -0.08442 0.00050 0.09146 0.02399 0.00747 -0.04590
26 -0.05542 -0.05369 -0.01517 0.00510 0.00782 0.02884
27 0.05054 -0.07018 0.06452 0.01926 0.02774 -0.02866
28 0.01098 0.05298 0.10086 0.07853 0.06496 0.16526
29 -0.05757 -0.05097 -0.03869 -0.01720 -0.03515 0.02457
30 0.05588 -0.06859 0.07941 0.03588 0.05726 -0.01267
31 -0.04563 0.01701 0.06871 -0.03965 0.02866 -0.01427
32 -0.04362 -0.06356 -0.00203 0.00741 0.01743 0.00689
33 0.05049 -0.05265 0.02545 -0.02626 0.01102 0.00360
34 -0.03757 0.02038 0.05095 -0.10313 0.08644 -0.01798
35 0.00364 -0.10217 0.01372 0.00999 0.03034 -0.02963
36 0.04740 -0.04133 0.00237 -0.06532 0.03745 0.02707
37 -0.00419 0.01462 0.03505 -0.09716 -0.05049 0.01378
38 -0.05245 -0.05319 -0.00648 0.00904 0.01498 0.01753
39 0.03512 -0.01152 -0.02949 -0.06414 -0.06563 0.08760
40 -0.01477 0.01147 0.04656 -0.04131 -0.12694 0.01974
41 -0.07511 -0.03421 -0.02945 0.00554 -0.00091 0.05515
42 0.04256 -0.02556 -0.01152 -0.02836 -0.10507 0.07211
43 -0.03547 0.00489 0.06974 0.01939 -0.15108 0.00621
44 -0.06757 -0.01617 -0.04211 0.00503 -0.00152 0.09525
45 0.05227 -0.05254 0.02304 0.01217 -0.10719 0.02551
46 -0.00666 0.05516 0.11411 0.09897 0.09137 0.14845
47 -0.05664 -0.05363 -0.03665 -0.01852 -0.03290 0.02118
48 0.04115 -0.07695 0.09915 0.04922 0.09004 -0.04077
49 0.04359 0.06832 0.10077 0.09001 0.07629 0.23434
50 -0.05642 -0.03989 -0.03512 0.00051 -0.02081 0.04239
51 0.13105 -0.03270 0.07965 0.06389 0.08436 0.14534
52 0.06459 0.07449 0.09710 0.08946 0.07438 0.27128
53 -0.05950 -0.05849 -0.06202 -0.05095 -0.08652 0.00218
54 0.00021 -0.09462 0.07099 0.00691 0.02114 -0.13297
55 -0.05623 0.01657 0.07450 -0.03839 0.07112 -0.02453
56 -0.03479 -0.06976 0.00561 0.00762 0.02186 -0.00742
57 0.05170 -0.05859 0.03641 -0.02521 0.04324 -0.01628
7 8 9 10 11 12
Frequency 60.36 102.55 143.88 177.18 192.96 264.31
1 0.06238 -0.13275 0.01700 -0.08750 -0.02587 -0.03353
2 0.07315 0.00952 -0.03136 -0.07634 0.01510 0.00863
3 -0.06126 -0.08367 0.06192 0.10034 -0.04472 -0.03687
4 0.01188 0.00504 -0.06657 0.03431 0.07061 0.09347
5 0.06867 0.00536 -0.01923 -0.04528 0.00633 -0.00182
6 -0.05975 0.00128 -0.03390 0.01663 0.04039 0.06847
7 0.01032 0.07608 -0.02705 0.03519 0.02324 -0.02644
8 0.03945 0.00312 0.01054 0.05246 -0.00508 -0.01248
9 -0.04704 0.04508 -0.02429 -0.02921 0.01811 0.00024
10 0.07016 0.08785 0.06797 0.01082 -0.01573 0.02173
11 0.01558 0.00223 0.01067 0.04077 0.00258 -0.00502
12 -0.02865 0.05218 0.03630 -0.05951 0.00061 0.03766
13 0.07308 0.05752 0.07023 0.00680 -0.02449 -0.00052
14 -0.01246 0.00079 0.00966 0.00902 0.00748 0.01515
15 -0.01389 0.03461 0.03671 -0.05245 -0.00454 0.01248
16 0.01507 0.00029 0.00252 0.01378 -0.00644 -0.03830
17 -0.01565 0.00212 0.01106 0.00151 0.00748 0.01862
18 -0.01553 -0.00174 -0.01100 -0.02087 -0.00344 -0.02318
19 0.01559 -0.08782 -0.05208 0.03706 0.05846 0.00252
20 -0.04304 0.00652 0.01250 -0.03892 0.03270 0.00035
21 -0.00247 -0.06382 -0.04646 0.01574 0.02546 0.01868
22 -0.04415 0.02240 -0.01180 -0.00611 -0.03122 -0.06105
23 0.00951 0.00275 0.01130 0.02792 -0.00131 0.01076
24 -0.03276 0.01449 -0.02133 -0.01290 -0.02588 -0.05003
25 -0.11310 -0.02409 0.04151 -0.07501 -0.06796 0.08823
26 0.00995 0.00326 0.00929 0.02830 -0.00239 0.00978
27 -0.02709 -0.00066 0.03414 0.02478 -0.02585 -0.00278
28 0.02834 -0.00822 -0.01643 -0.03566 0.00220 -0.00454
29 -0.01773 0.00386 -0.06076 -0.02488 -0.04303 -0.04774
30 -0.00226 0.00034 0.07400 0.06283 0.00308 0.02608
31 -0.04588 0.06596 -0.06199 0.02906 0.00842 -0.10075
32 0.03850 0.00409 0.01386 0.05502 -0.00309 -0.00987
33 -0.04854 0.04036 -0.05533 -0.01538 0.00175 -0.06334
34 -0.03407 0.06525 -0.17771 0.13786 0.19767 0.31315
35 0.08659 0.00352 -0.04011 -0.13406 0.01558 0.00550
36 -0.06948 0.03829 -0.12851 -0.01270 0.13302 0.21882
37 0.11437 0.10239 0.12423 0.01020 -0.02448 0.09194
38 0.01721 0.00192 0.00945 0.04523 0.00192 -0.00912
39 -0.02731 0.05954 0.07065 -0.09271 0.00321 0.09958
40 0.11898 0.05720 0.11735 0.00430 -0.02777 0.04642
41 -0.03356 -0.00084 0.00892 -0.00854 0.01031 0.02568
42 -0.00125 0.03295 0.06752 -0.06909 -0.00448 0.05324
43 0.05334 -0.10870 -0.04328 0.05444 0.06397 0.10184
44 -0.05665 0.00959 0.01194 -0.06310 0.04850 -0.01435
45 0.00524 -0.07367 -0.04094 -0.00379 0.04961 0.06672
46 -0.03195 -0.03324 0.20571 -0.12581 0.43524 -0.19454
47 -0.00548 0.00829 -0.08450 0.00203 -0.11522 0.00189
48 -0.00821 -0.00473 0.18131 0.08740 0.10932 0.05161
49 0.08733 0.00364 -0.09513 0.00182 -0.10020 0.02482
50 -0.05471 -0.01523 0.08322 -0.11230 0.30229 -0.23577
51 0.12652 0.02457 -0.08511 0.13434 -0.17984 0.06313
52 0.13177 0.01663 -0.19617 0.04403 -0.27292 0.09134
53 -0.01555 0.01709 -0.24068 -0.00488 -0.36209 0.05357
54 -0.10730 -0.01775 0.16338 -0.00889 0.11540 -0.01782
55 -0.09148 0.06302 -0.10685 0.03518 0.02689 -0.10360
56 0.05827 0.00538 0.01351 0.07169 -0.00729 -0.02235
57 -0.06025 0.03959 -0.08557 0.00391 0.01024 -0.07695
13 14 15 16 17 18
Frequency 281.82 336.26 351.05 366.75 389.89 432.33
1 0.04643 -0.00212 -0.02034 -0.01533 -0.05180 -0.01087
2 -0.00855 0.01685 0.04797 0.03253 0.07535 -0.00722
3 -0.05543 0.01552 0.04747 0.03519 0.07929 0.01608
4 -0.01740 -0.06128 -0.02333 -0.00107 -0.02657 0.03266
5 -0.02307 0.01696 0.04750 0.03324 0.08074 0.01021
6 -0.01657 -0.02041 0.03196 0.02854 0.05091 -0.05055
7 -0.00219 0.08863 -0.02936 -0.05644 -0.00067 0.03540
8 -0.03766 0.00111 0.01656 0.01324 0.01919 0.05408
9 0.01213 0.06801 0.01299 -0.01761 0.03794 -0.05418
10 -0.03943 0.06063 -0.04676 -0.05988 0.03266 0.03135
11 -0.00316 0.00522 0.01221 0.00023 -0.04124 0.07837
12 0.02293 0.05060 -0.00693 -0.03253 0.00777 -0.03266
13 -0.01489 -0.08106 0.03505 0.05357 -0.03247 -0.00783
14 0.03104 0.02045 0.02109 -0.00981 -0.07072 -0.00023
15 0.02766 -0.04830 0.02849 0.03662 -0.02298 0.00566
16 0.03126 -0.06045 0.02808 0.05844 0.01316 -0.04469
17 0.03110 0.01978 0.02130 -0.00828 -0.06338 -0.01107
18 -0.00527 -0.03507 0.01573 0.02332 -0.05610 0.07355
19 0.04964 0.00861 -0.00050 -0.06364 0.08485 -0.02994
20 0.11001 -0.02603 -0.05018 -0.00067 0.04655 0.09774
21 -0.03584 0.04013 0.03917 -0.06406 -0.08433 0.05364
22 0.03321 -0.03184 0.01811 0.03512 0.01128 -0.02014
23 0.00036 0.01209 0.00911 -0.00917 -0.03964 -0.07534
24 -0.02092 -0.03141 -0.01502 0.00686 -0.01685 0.03985
25 -0.05878 0.02821 0.02585 -0.00294 0.00407 0.02195
26 -0.00392 0.01137 0.00443 -0.01433 -0.05030 -0.09894
27 0.01703 -0.04816 -0.09573 -0.02591 0.02576 0.00182
28 -0.06551 0.00088 -0.00068 -0.00509 -0.00489 0.00038
29 -0.08947 -0.06262 -0.11271 -0.04048 -0.00010 -0.06298
30 0.07867 -0.01118 -0.04334 -0.01856 -0.00950 -0.04999
31 0.04279 0.03272 0.03781 0.02818 -0.01948 -0.00617
32 -0.02557 -0.00207 0.00102 0.00201 0.00867 0.02590
33 -0.00296 0.01911 0.01859 0.00981 -0.02678 -0.00055
34 -0.07990 -0.27543 -0.01303 0.07857 -0.03804 0.05592
35 0.01501 0.02719 0.04982 0.02951 0.07621 -0.03715
36 -0.01519 -0.14819 0.04010 0.07555 0.03675 -0.08692
37 -0.09071 0.07469 -0.08268 -0.11088 0.09862 0.04611
38 -0.00674 0.00439 0.01430 0.00489 -0.03277 0.08048
39 0.03668 0.06718 -0.03004 -0.08179 -0.02964 -0.04329
40 -0.03662 -0.16098 0.06869 0.04638 -0.05288 0.02077
41 0.05807 0.02991 0.03289 -0.00356 -0.05771 -0.08350
42 0.03560 -0.09330 0.06159 0.03645 -0.02831 -0.04924
43 -0.02622 0.34846 -0.37853 0.58596 -0.07140 -0.08003
44 0.15620 -0.05824 -0.10269 0.00494 0.12633 0.15892
45 -0.02551 0.22706 -0.28473 0.38067 -0.08772 0.10173
46 -0.23623 -0.03427 -0.03492 -0.00816 -0.02666 -0.03472
47 -0.03944 -0.03741 -0.07487 -0.03323 -0.01042 -0.06617
48 0.12242 0.05829 0.07906 0.00816 -0.07081 -0.09484
49 -0.01469 0.00399 0.00282 -0.00451 0.00009 0.00683
50 -0.26081 -0.12540 -0.19808 -0.05472 0.00822 -0.06863
51 0.16054 -0.01379 -0.04869 -0.01976 -0.00053 -0.03856
52 0.05389 0.01312 0.00846 -0.00486 0.00731 0.01718
53 -0.03202 -0.08665 -0.17371 -0.05493 0.05720 -0.00326
54 -0.01447 -0.03614 -0.08409 -0.02584 0.00756 -0.03362
55 0.05712 0.04376 0.06449 0.06355 -0.04540 -0.04515
56 -0.05371 -0.00859 -0.01158 -0.00605 -0.00623 0.11960
57 -0.01988 0.02055 0.02479 0.02646 -0.05638 0.06152
19 20 21 22 23 24
Frequency 485.90 590.42 615.46 664.85 737.86 767.57
1 -0.00493 0.01058 0.00898 -0.03579 0.00095 0.01781
2 -0.00029 0.00328 -0.00209 0.04437 0.00222 -0.02495
3 -0.00916 -0.00950 -0.02192 0.05920 0.00391 -0.03071
4 0.01538 -0.01946 -0.01116 0.02885 -0.00727 -0.02982
5 -0.00351 -0.00599 -0.01498 0.05930 0.00297 -0.03428
6 0.01337 0.01827 0.03158 -0.04120 -0.00691 0.04848
7 0.03465 -0.11220 0.08930 0.03483 -0.06970 -0.01327
8 -0.00108 0.02051 0.02823 -0.07909 -0.00049 0.02351
9 0.02549 -0.05742 0.07050 -0.02333 -0.04558 0.02899
10 0.02035 0.03693 -0.08403 -0.00328 0.06493 0.01125
11 0.01079 0.06352 0.08246 -0.05410 0.00331 0.02850
12 0.02594 0.07911 0.01328 -0.02047 0.04525 -0.02296
13 -0.07410 -0.05799 0.01204 0.05646 -0.03144 0.04964
14 0.02422 0.05417 0.03557 0.10562 0.01347 0.08521
15 -0.04223 0.00789 0.07472 -0.06352 -0.02165 -0.07407
16 0.11903 -0.04794 0.02551 -0.00256 0.12647 0.01099
17 0.01313 0.02453 0.00529 0.08262 0.00018 0.03258
18 0.07750 -0.05484 -0.00884 -0.01346 0.07835 -0.02464
19 -0.03715 0.01387 0.00103 -0.02579 -0.00983 0.05016
20 -0.01976 -0.04912 -0.05084 0.00603 -0.00494 -0.02069
21 -0.00812 0.00804 -0.01915 0.03805 -0.01429 -0.07439
22 0.10879 0.10055 -0.04889 0.00677 -0.12912 -0.04420
23 0.00231 -0.02706 -0.03156 -0.01731 -0.00258 0.01922
24 0.05632 0.01096 -0.07880 -0.02226 -0.08059 0.07254
25 -0.02279 -0.03426 0.00791 -0.02384 0.01191 0.00647
26 0.00008 -0.06137 -0.07144 -0.05725 -0.01339 -0.04324
27 -0.01723 0.02920 0.05623 0.04474 0.01562 0.02701
28 -0.00370 -0.00149 0.00563 -0.00207 0.00193 0.00252
29 -0.01822 -0.00748 0.00932 0.01338 0.00742 -0.04783
30 -0.01290 -0.01768 -0.00680 0.01519 0.00673 -0.04879
31 -0.08469 0.06712 0.01013 -0.00713 0.03866 -0.07910
32 0.00493 0.01883 0.03805 -0.10433 -0.00701 0.00509
33 -0.06164 -0.03507 -0.08523 -0.01228 0.01806 0.12364
34 0.01320 0.09324 -0.12882 0.02075 0.04871 -0.04714
35 0.00105 0.00828 0.01078 0.04055 0.00101 -0.00895
36 0.01658 0.10511 -0.01887 -0.06623 0.02728 0.06764
37 -0.02865 0.20753 -0.22850 -0.10236 0.01003 -0.00120
38 0.01068 0.05584 0.08784 -0.07074 0.00353 0.02994
39 0.01091 0.20968 -0.07575 0.08918 0.02715 0.00849
40 -0.29041 0.01612 -0.02034 0.05510 -0.28644 0.05350
41 0.03822 0.06690 0.04826 0.14072 0.02650 0.11415
42 -0.17474 0.06869 0.06412 -0.03314 -0.18118 -0.05002
43 -0.02222 0.06682 0.02148 0.02388 -0.04605 0.05057
44 -0.04618 -0.11018 -0.09784 -0.07326 -0.00967 -0.01614
45 -0.03272 -0.03658 -0.06805 -0.03000 -0.04523 -0.06874
46 0.01103 0.02064 0.01385 0.01304 0.00014 0.00116
47 -0.01433 -0.02947 -0.02186 -0.01510 -0.00289 -0.05488
48 0.01656 -0.08516 -0.12378 -0.08352 -0.03558 -0.07770
49 -0.00247 -0.00097 0.00247 0.00044 0.00130 0.00294
50 -0.01738 0.04901 0.07377 0.07122 0.02416 -0.01748
51 -0.00934 -0.00549 -0.00155 0.02972 0.00741 -0.03975
52 -0.00771 -0.00456 0.00437 0.00351 0.00511 0.00550
53 -0.04821 0.02689 0.08919 0.06457 0.03554 -0.00909
54 -0.02439 0.00327 0.03821 0.03573 0.01969 -0.02763
55 -0.29963 0.09721 0.00619 -0.00250 0.28275 -0.10504
56 0.00944 0.00907 0.03840 -0.14171 -0.01763 0.07214
57 -0.19977 -0.02312 -0.08577 -0.04411 0.17042 0.17341
25 26 27 28 29 30
Frequency 799.46 822.43 912.64 946.41 961.38 1029.66
1 0.02199 -0.00321 0.00958 -0.00004 0.00562 0.03485
2 -0.00259 0.00033 0.00098 0.01830 0.00092 -0.00092
3 -0.03556 -0.00302 0.00497 -0.00113 0.00340 0.02151
4 -0.08291 0.00505 -0.03297 -0.03951 -0.01968 -0.14541
5 -0.04161 -0.00100 -0.00042 -0.00820 -0.00013 0.00447
6 0.13186 0.00848 -0.01040 0.07043 -0.00797 -0.08883
7 -0.02661 0.02800 -0.02273 0.01992 -0.00161 0.06887
8 0.01281 -0.00059 0.00039 -0.03159 -0.00115 -0.00342
9 0.04030 0.01838 -0.01695 -0.02761 -0.00348 0.04159
10 0.04213 -0.05240 0.02071 0.01434 0.09622 -0.02161
11 -0.05775 -0.00067 0.01008 0.13890 0.00520 0.00168
12 -0.06405 -0.03330 0.01125 -0.03203 0.05840 -0.01388
13 0.05700 -0.09546 -0.01427 0.01810 -0.07091 0.00450
14 -0.00528 0.00339 0.00245 0.02139 0.00179 -0.00038
15 -0.08232 -0.06477 -0.01287 -0.01824 -0.04490 0.00335
16 -0.00252 0.08291 0.00499 -0.02152 0.00577 0.00249
17 0.01362 -0.00006 -0.00148 -0.02907 -0.00101 -0.00030
18 0.00632 0.05375 0.00474 0.02965 0.00609 0.00221
19 -0.04943 -0.01876 0.00068 0.01436 -0.00205 -0.00017
20 0.04562 0.00126 -0.00083 -0.01181 -0.00116 -0.00019
21 0.07499 -0.00859 -0.00222 -0.02142 -0.00393 -0.00046
22 0.01782 -0.02755 -0.05859 0.00880 0.01589 0.00232
23 0.00901 -0.00004 -0.00499 -0.07965 -0.00416 0.00066
24 -0.03227 -0.01867 -0.03345 -0.00439 0.00916 0.00117
25 -0.00765 0.00226 0.01245 0.00236 -0.00295 -0.00085
26 -0.02411 -0.00242 -0.00483 0.00799 0.00241 0.00176
27 0.01710 0.00317 -0.00158 -0.07849 -0.00413 0.00192
28 0.00063 0.00006 0.00035 -0.00351 -0.00042 0.00005
29 -0.00259 0.00158 0.00706 0.06687 0.00253 -0.00128
30 -0.00465 0.00148 0.01278 0.08628 0.00167 -0.00251
31 0.03650 0.01172 0.11813 -0.01837 -0.03198 -0.02292
32 0.04136 0.00091 -0.01205 -0.10301 -0.00526 0.00029
33 -0.05846 -0.00035 0.07044 0.00369 -0.01782 -0.01424
34 -0.11390 -0.08603 0.15194 -0.09165 0.08819 0.59408
35 0.03592 0.00399 0.00021 0.06727 0.00063 -0.01861
36 0.19331 -0.04504 0.10938 0.11569 0.06255 0.36510
37 0.06880 0.40035 -0.11659 0.05139 -0.57821 0.12121
38 -0.04722 -0.01509 0.01470 0.13733 0.02681 -0.00311
39 -0.15719 0.24433 -0.07250 0.01342 -0.35667 0.07543
40 0.04456 0.53709 0.06603 0.05468 0.40193 -0.03040
41 -0.03437 -0.01854 -0.01064 -0.14199 -0.02578 -0.00110
42 -0.11796 0.34015 0.02866 -0.14269 0.24749 -0.02053
43 -0.04035 0.00954 0.00902 -0.01740 0.00473 -0.00260
44 0.02216 -0.00163 0.00077 0.04131 0.00179 0.00096
45 0.05279 0.00678 0.00495 0.02274 0.00425 -0.00061
46 0.00494 0.00144 -0.00076 -0.01235 0.00019 0.00007
47 -0.01510 -0.00091 0.00201 0.07897 0.00513 -0.00045
48 -0.04669 -0.00697 -0.00714 0.13331 0.01249 0.00019
49 0.00341 0.00112 -0.00036 -0.01109 -0.00015 0.00045
50 0.01578 0.00564 0.01170 0.00417 -0.00298 -0.00067
51 0.00099 0.00369 0.01036 0.05258 0.00163 -0.00108
52 0.00281 0.00199 0.00264 -0.01384 -0.00144 -0.00002
53 0.01597 0.00528 0.01546 0.01166 -0.00473 -0.00118
54 0.00121 0.00225 0.01466 0.06065 -0.00129 -0.00208
55 0.07472 0.01398 -0.66146 0.02536 0.14818 0.11031
56 -0.02115 -0.00212 0.02634 -0.10583 -0.01412 -0.00717
57 -0.09195 -0.00173 -0.41014 0.03494 0.09365 0.06714
31 32 33 34 35 36
Frequency 1063.38 1120.34 1171.86 1186.72 1193.71 1211.82
1 -0.00355 0.00283 0.00020 0.00080 -0.00193 0.00228
2 0.01024 -0.01018 -0.00003 -0.00339 0.01354 -0.00494
3 0.00525 -0.00491 -0.00038 -0.00147 0.00362 -0.00386
4 -0.00446 0.01484 -0.00109 0.00123 -0.03152 0.01074
5 0.00040 -0.00105 -0.00046 -0.00000 -0.00522 -0.00076
6 0.01176 -0.02516 0.00197 -0.00213 0.05181 -0.01803
7 0.00692 -0.02491 0.00111 0.00067 0.05675 -0.02185
8 -0.03942 0.04576 0.00373 0.01106 -0.05907 0.04335
9 -0.01541 0.04418 -0.00234 -0.00062 -0.09645 0.03837
10 0.01154 0.01714 -0.00217 -0.02715 0.01103 -0.01448
11 0.09038 0.02926 -0.00004 0.01811 -0.01598 0.00107
12 -0.01508 -0.02517 0.00357 0.04361 -0.01792 0.02283
13 -0.00713 -0.03094 0.00186 0.01680 -0.03161 0.01548
14 -0.03815 -0.05137 -0.00330 -0.06973 -0.03347 -0.01328
15 0.01000 0.04609 -0.00179 -0.03024 0.04918 -0.02369
16 -0.00392 0.03990 -0.00068 0.02878 0.01099 0.01666
17 -0.01092 0.05492 0.00336 0.02776 0.05815 0.01715
18 0.00720 -0.05711 -0.00095 -0.04224 -0.01257 -0.02463
19 -0.00033 -0.02082 0.00107 -0.01417 -0.00486 -0.00499
20 -0.00001 0.03011 0.00045 0.03800 0.02725 0.02452
21 0.00147 0.03032 -0.00075 0.02123 0.00687 0.00776
22 0.00408 0.01621 -0.00146 0.00380 0.00135 -0.02784
23 0.06334 0.04112 -0.00386 0.03784 -0.04288 -0.03057
24 -0.01253 -0.02214 0.00706 0.00187 -0.01028 0.02558
25 -0.01115 -0.00082 0.05102 0.00081 -0.00589 -0.00745
26 0.07482 -0.04886 -0.00785 -0.01855 0.03620 -0.04880
27 0.11502 -0.02962 0.00248 -0.02571 0.03590 0.03063
28 0.00312 -0.00484 -0.11706 -0.00006 0.00337 0.01908
29 -0.06387 0.00177 0.01939 -0.01907 -0.00261 0.09629
30 -0.11533 0.04694 -0.00968 0.03495 -0.03716 -0.05261
31 -0.00014 -0.04052 0.00127 -0.01126 0.00284 0.00725
32 -0.07498 -0.05988 -0.00129 0.01750 -0.02161 -0.00823
33 0.00277 0.05909 -0.00424 0.01662 -0.00565 -0.00966
34 -0.03058 0.03622 -0.00197 0.00423 -0.07853 0.03424
35 0.03740 -0.04017 0.00069 -0.00541 0.08628 -0.04938
36 0.03201 -0.05707 0.00205 -0.00668 0.12796 -0.05567
37 0.03016 0.28594 -0.01158 -0.25556 0.07673 -0.01792
38 0.09392 0.09116 -0.00248 -0.03205 -0.00476 0.00453
39 -0.03627 -0.45326 0.01917 0.41302 -0.12088 0.03031
40 0.05528 -0.05930 0.00538 0.16197 -0.05829 0.03395
41 -0.21393 0.02257 -0.01983 -0.47452 0.02149 -0.07394
42 -0.10533 0.09342 -0.01358 -0.28730 0.08770 -0.06471
43 -0.01947 0.12650 0.01211 0.14156 0.16661 0.10263
44 0.03022 -0.21672 -0.01627 -0.22644 -0.26049 -0.15451
45 0.02452 -0.18876 -0.01536 -0.21130 -0.24258 -0.14731
46 0.00318 0.01401 0.25123 -0.00133 -0.01212 -0.03166
47 -0.03940 -0.05353 -0.06612 -0.07350 0.03773 0.24865
48 -0.04467 -0.13505 -0.00889 -0.16854 0.09299 0.50305
49 0.01935 -0.01010 0.11149 -0.01926 0.01051 0.03324
50 -0.02323 0.06606 0.25841 0.07723 -0.03325 -0.33420
51 -0.05833 0.03331 0.54884 -0.00238 -0.01497 -0.07809
52 0.00173 0.01775 0.19117 0.01951 -0.01492 -0.09933
53 -0.03735 0.06255 -0.25773 0.09601 -0.03679 -0.31871
54 -0.08858 0.04858 -0.47577 0.07103 -0.03039 -0.14854
55 0.07268 0.02098 0.00710 -0.02104 -0.17184 0.03955
56 -0.30539 -0.21345 0.00046 0.06410 0.44224 -0.11129
57 -0.16322 -0.04035 0.00120 0.05146 0.30335 -0.07976
37 38 39 40 41 42
Frequency 1270.52 1308.44 1325.37 1378.30 1413.14 1458.53
1 -0.00239 -0.00160 0.00444 -0.00369 -0.01359 0.00014
2 0.00217 -0.00793 0.00469 -0.00289 -0.05943 0.04845
3 0.00402 0.00233 -0.00701 0.00595 0.01926 0.00216
4 -0.00308 0.03319 -0.01223 0.00611 0.04417 -0.00876
5 -0.00310 0.00727 -0.01029 -0.00013 0.01833 -0.01282
6 0.00457 -0.05385 0.01938 -0.01020 -0.07111 0.01373
7 0.01316 -0.07687 0.01564 -0.01018 -0.01374 -0.01130
8 -0.03835 -0.01512 0.07892 -0.06351 -0.04251 -0.11930
9 -0.02300 0.12376 -0.02141 0.01354 0.01949 0.01175
10 0.00744 -0.01213 -0.00146 0.06396 -0.01992 -0.02031
11 0.05574 0.02067 0.01778 -0.00505 0.02427 0.03778
12 -0.00938 0.01967 0.00369 -0.10355 0.03339 0.03450
13 -0.00119 0.02351 0.02401 -0.03414 0.02119 0.01707
14 -0.01535 0.05374 -0.02618 0.06408 -0.00353 0.03633
15 -0.00003 -0.03469 -0.03854 0.05660 -0.03348 -0.02544
16 0.07489 0.01429 0.03451 -0.04134 0.00960 0.00619
17 -0.09448 -0.05220 -0.06647 -0.08621 -0.02316 -0.08656
18 -0.11569 -0.02253 -0.05501 0.06089 -0.01637 -0.01409
19 -0.04072 -0.01564 -0.02194 0.00492 -0.00281 -0.00299
20 0.00870 0.01450 0.04327 0.02930 0.01433 0.02804
21 0.06067 0.02331 0.03330 -0.00821 0.00454 0.00483
22 0.03692 0.04670 -0.03210 0.03378 -0.03862 -0.05115
23 0.07756 -0.10927 -0.10071 0.00826 0.00785 0.04629
24 -0.06171 -0.08498 0.05293 -0.05876 0.06717 0.09163
25 -0.00293 -0.00308 0.00143 0.00277 0.00398 0.00537
26 -0.04584 0.06809 0.07160 -0.01273 -0.00041 0.00204
27 0.00790 0.02454 0.00082 -0.00246 -0.01235 -0.00963
28 0.00109 -0.00426 -0.00207 -0.00042 -0.00004 -0.00008
29 0.03490 -0.02190 -0.03611 0.00721 -0.00417 0.01095
30 0.00184 -0.02792 -0.01189 -0.00035 0.00872 0.03581
31 -0.03417 -0.00933 0.00050 -0.03038 0.02231 0.03607
32 -0.00405 -0.00495 -0.02762 0.09250 0.02871 0.02544
33 0.05505 0.01707 -0.00302 0.05707 -0.03525 -0.05814
34 -0.03259 0.05104 0.01263 -0.02643 -0.22897 0.11419
35 0.06115 -0.03397 -0.06186 0.07388 0.62428 -0.29762
36 0.05660 -0.08320 -0.02405 0.04739 0.40731 -0.20218
37 -0.10220 0.08405 -0.13616 -0.10574 0.07314 0.11545
38 0.03512 0.04670 -0.01098 -0.04598 0.04958 0.07147
39 0.16683 -0.13635 0.21923 0.16539 -0.11841 -0.18848
40 -0.06278 0.08956 -0.12726 -0.01831 0.00013 0.02138
41 0.17997 -0.10838 0.38770 0.02286 0.05431 0.03689
42 0.11284 -0.14229 0.21813 0.04078 0.00243 -0.02782
43 -0.14037 0.00788 0.09965 0.18044 0.03548 0.08764
44 0.17958 -0.02513 -0.16562 -0.27042 -0.05278 -0.12858
45 0.20718 -0.01142 -0.14973 -0.26250 -0.05225 -0.12956
46 0.02541 0.00137 -0.00680 -0.00338 -0.00100 0.01061
47 0.02934 0.00167 -0.03494 0.01808 -0.01430 -0.06119
48 0.02463 0.04125 -0.03316 0.04026 -0.03146 -0.22017
49 0.00747 0.01884 0.00511 0.00047 -0.01399 -0.06920
50 -0.11936 0.07822 0.11028 -0.00591 0.00695 -0.08886
51 -0.02023 0.05038 0.03233 0.00041 -0.02333 -0.14967
52 -0.02270 -0.00058 0.01425 0.00179 0.01792 0.06641
53 -0.11408 0.07472 0.11189 -0.01514 0.00334 -0.12561
54 -0.06061 0.02625 0.05383 -0.01523 -0.00734 -0.11626
55 -0.08786 -0.11518 0.06302 0.06502 0.03979 0.01910
56 0.13560 0.24566 -0.19810 -0.17954 -0.00102 0.09292
57 0.14687 0.19099 -0.11167 -0.12990 -0.05735 -0.01507
43 44 45 46 47 48
Frequency 1491.77 1498.22 1509.03 1549.85 1626.38 1640.47
1 0.00053 0.00043 -0.00019 -0.00183 0.00384 -0.00015
2 -0.01524 -0.00840 0.00028 0.00705 -0.02636 0.00035
3 -0.00162 -0.00111 0.00035 0.00328 -0.00756 0.00034
4 0.00466 0.00166 0.00087 0.01422 -0.00935 -0.00420
5 0.00307 0.00194 -0.00129 -0.00461 0.02974 0.01411
6 -0.00744 -0.00266 -0.00151 -0.02324 0.01661 0.00728
7 -0.00698 -0.00179 -0.00137 -0.05651 0.03933 0.02146
8 0.05913 0.03442 -0.00008 -0.02666 0.07721 -0.09014
9 0.01470 0.00505 0.00206 0.09033 -0.05919 -0.04010
10 0.01035 0.00547 0.00148 0.03136 -0.06625 -0.04565
11 -0.01228 -0.00963 -0.00227 0.06891 -0.02718 0.03818
12 -0.01721 -0.00935 -0.00248 -0.04700 0.10526 0.07543
13 -0.00103 -0.00246 -0.00079 0.03270 0.03695 0.04434
14 -0.00526 0.00019 0.00517 -0.11489 0.02119 -0.09029
15 0.00148 0.00410 0.00141 -0.05730 -0.05787 -0.07449
16 -0.01595 -0.00684 -0.00352 -0.05352 -0.05891 -0.01365
17 0.01450 0.00916 -0.00152 0.03935 -0.10843 0.07194
18 0.02453 0.01080 0.00469 0.08306 0.08589 0.02470
19 0.00454 0.00232 0.00204 0.01423 0.00484 0.00072
20 -0.00467 -0.00230 0.00111 -0.00036 0.02263 -0.00577
21 -0.00685 -0.00309 -0.00287 -0.02097 -0.00691 -0.00104
22 0.01967 0.00881 -0.00366 0.01064 0.04653 0.03340
23 -0.03696 -0.02161 -0.00857 0.06507 0.08379 -0.07110
24 -0.03302 -0.01767 0.00830 -0.01357 -0.07154 -0.06139
25 0.00067 -0.00975 -0.00060 -0.00213 -0.00216 -0.00034
26 0.03389 0.01683 0.01925 -0.02233 -0.01702 0.00556
27 0.02498 0.01507 -0.00497 -0.00052 0.00389 0.00508
28 0.02771 -0.05068 -0.00688 -0.00209 -0.00021 -0.00150
29 0.04056 0.01946 0.03990 -0.00226 0.00026 0.01121
30 0.05538 0.03591 -0.03226 -0.00443 -0.00558 0.00730
31 -0.00384 -0.00233 0.00289 0.02733 -0.00911 -0.04242
32 -0.03470 -0.01844 0.00024 -0.04850 -0.05367 0.12387
33 0.00402 0.00328 -0.00455 -0.04749 0.01207 0.07729
34 -0.02810 -0.01499 -0.00346 0.02581 -0.00565 0.02433
35 0.07982 0.04211 0.00682 -0.02931 0.02199 -0.05496
36 0.05020 0.02694 0.00594 -0.04377 0.01081 -0.04188
37 -0.05001 -0.02477 0.00102 -0.11557 0.08364 0.05643
38 -0.02678 -0.01703 -0.00237 0.04405 0.00925 0.06865
39 0.08102 0.04001 -0.00154 0.19011 -0.13558 -0.09098
40 -0.01446 -0.00374 0.00180 -0.11791 0.01592 -0.03828
41 0.02470 0.00019 -0.00380 0.28374 0.08419 0.13223
42 0.02400 0.00541 -0.00285 0.19874 -0.01965 0.06399
43 0.00392 0.00164 0.01181 0.04302 0.09050 -0.01877
44 -0.00369 -0.00193 -0.01689 -0.05125 -0.13465 0.02450
45 -0.00485 -0.00271 -0.01774 -0.06617 -0.13456 0.02882
46 -0.28193 0.56850 0.27187 0.01631 0.00387 0.01180
47 -0.04201 -0.14110 -0.12383 0.00688 0.00844 -0.00458
48 -0.51727 -0.04328 -0.33530 0.04912 0.03608 -0.04590
49 -0.08994 -0.16378 0.21527 0.01559 0.01545 -0.01671
50 -0.06840 -0.42102 -0.49909 0.01566 0.00432 -0.04811
51 -0.21393 -0.34816 0.41544 0.03600 0.02793 -0.02946
52 -0.02215 0.32861 -0.39294 -0.00883 -0.01634 0.00925
53 -0.54341 0.25199 -0.06617 0.05020 0.02059 -0.04787
54 -0.22922 -0.21988 0.34810 0.03196 0.02096 -0.03168
55 -0.02705 -0.01365 0.00310 -0.06347 -0.04017 0.06294
56 0.01928 0.00310 0.00027 0.20016 0.02443 -0.17085
57 0.04442 0.01891 -0.00429 0.11899 0.06771 -0.11939
49 50 51 52 53 54
Frequency 1755.75 2891.60 3044.74 3117.83 3142.72 3151.17
1 -0.01481 -0.00026 -0.00003 -0.00002 -0.00002 -0.00005
2 0.14051 0.00119 0.00005 0.00008 0.00012 -0.00019
3 0.03113 0.00047 0.00005 0.00004 0.00004 0.00008
4 0.02959 0.03256 0.00003 0.00004 0.00007 0.00013
5 -0.21122 0.05181 -0.00036 -0.00015 -0.00003 -0.00032
6 -0.05893 -0.05046 -0.00006 -0.00009 -0.00011 -0.00022
7 0.00628 -0.00018 0.00011 -0.00004 -0.00013 0.00016
8 0.03236 0.00245 -0.00025 -0.00015 0.00015 -0.00023
9 -0.00897 0.00043 -0.00013 0.00004 0.00022 -0.00023
10 -0.01367 0.00029 -0.00013 -0.00007 -0.00011 0.00023
11 -0.01244 0.00062 -0.00087 0.00009 0.00259 0.00931
12 0.02134 -0.00043 0.00015 0.00015 0.00030 0.00010
13 0.00780 -0.00064 0.00066 0.00123 0.00127 -0.03580
14 -0.00112 -0.00079 0.00083 0.00152 0.00153 -0.04687
15 -0.01227 0.00095 -0.00095 -0.00176 -0.00200 0.05349
16 -0.00868 -0.00024 -0.00037 -0.00018 0.00023 -0.00134
17 -0.00345 0.00016 0.00091 -0.00006 -0.00051 0.00223
18 0.01298 0.00037 0.00085 -0.00003 -0.00030 0.00213
19 0.00233 -0.00005 0.00011 0.00003 0.00005 0.00023
20 -0.00008 -0.00025 -0.00050 -0.00040 0.00066 -0.00071
21 -0.00330 0.00007 -0.00054 0.00008 0.00002 -0.00035
22 0.01063 0.00048 -0.00040 0.00023 0.00005 -0.00026
23 0.00409 -0.00004 -0.00212 -0.00125 -0.00020 0.00052
24 -0.01739 -0.00074 0.00001 -0.00012 -0.00035 0.00042
25 -0.00034 -0.00000 -0.00011 0.00004 -0.00036 -0.00003
26 -0.00294 -0.00018 0.00219 0.00079 -0.00015 -0.00004
27 0.00083 -0.00004 0.00214 0.00092 0.00009 0.00001
28 -0.00012 -0.00019 0.02506 -0.05838 0.06406 0.00126
29 0.00042 -0.00011 0.00346 0.05808 0.05288 0.00409
30 0.00005 0.00044 0.04469 -0.02122 -0.03464 -0.00110
31 -0.00877 -0.00122 -0.00005 -0.00021 -0.00215 0.00725
32 0.00528 -0.00258 0.00055 -0.00031 -0.00343 0.01001
33 0.01475 0.00181 0.00017 0.00028 0.00326 -0.01099
34 -0.09075 -0.38682 0.00153 0.00021 -0.00058 0.00174
35 0.07275 -0.63948 0.00293 0.00049 -0.00116 0.00500
36 0.15240 0.59766 -0.00229 -0.00033 0.00088 -0.00258
37 0.02049 -0.00114 -0.00019 0.00002 0.00115 0.00437
38 -0.00962 -0.00831 0.00915 -0.00035 -0.02778 -0.12707
39 -0.02985 0.00124 0.00069 -0.00025 -0.00309 -0.01341
40 0.00687 0.00469 -0.00701 -0.01318 -0.01443 0.41693
41 -0.00079 0.00585 -0.00926 -0.01704 -0.01874 0.54668
42 -0.01107 -0.00716 0.01062 0.01952 0.02158 -0.62188
43 0.00392 0.00021 -0.00012 0.00046 -0.00116 0.00572
44 -0.00299 0.00222 -0.00164 -0.00022 0.00022 0.00017
45 -0.00661 -0.00062 0.00027 -0.00031 0.00161 -0.00855
46 0.00016 0.00016 -0.07739 -0.14555 -0.13208 -0.01125
47 0.00246 0.00013 -0.36564 -0.55787 -0.60600 -0.04864
48 0.00295 -0.00017 0.09882 0.14788 0.16384 0.01204
49 -0.00044 0.00401 0.34314 0.50073 -0.63770 -0.00473
50 0.00257 0.00127 0.01665 0.05166 -0.03814 -0.00023
51 0.00007 -0.00171 -0.13707 -0.22538 0.26445 0.00141
52 0.00135 -0.00153 -0.55851 0.33613 0.01008 0.00075
53 0.00288 0.00194 0.29207 -0.17814 0.01408 -0.00046
54 0.00043 -0.00211 -0.52603 0.31928 -0.01154 0.00022
55 -0.00198 0.01541 0.00059 0.00256 0.02549 -0.07986
56 -0.01651 0.01564 0.00038 0.00329 0.03594 -0.11177
57 0.00164 -0.02420 -0.00105 -0.00367 -0.03882 0.12097
55 56 57
Frequency 3183.61 3211.93 3813.61
1 -0.00007 0.00006 0.00006
2 0.00026 0.00066 -0.00040
3 0.00013 -0.00006 -0.00011
4 0.00112 -0.00017 -0.00004
5 0.00177 -0.00135 0.00016
6 -0.00174 0.00020 0.00007
7 0.00056 0.00078 0.00035
8 -0.00138 0.00100 -0.00015
9 -0.00104 -0.00114 -0.00060
10 0.00122 0.00355 -0.00040
11 -0.02495 -0.07744 0.00007
12 -0.00327 -0.00980 0.00063
13 0.00460 -0.00784 0.00072
14 0.00689 -0.00754 0.00063
15 -0.00680 0.01190 -0.00103
16 0.00020 -0.00045 -0.00108
17 -0.00004 0.00041 -0.00135
18 -0.00034 0.00074 0.00153
19 -0.00041 -0.00025 -0.02330
20 -0.00026 -0.00049 -0.04314
21 0.00064 0.00040 0.03452
22 -0.00064 0.00021 0.00025
23 0.00222 -0.00073 0.00016
24 0.00134 -0.00033 -0.00034
25 -0.00000 -0.00008 -0.00005
26 -0.00024 0.00080 -0.00003
27 -0.00021 -0.00000 0.00010
28 0.00377 0.00069 0.00012
29 0.00318 0.00117 -0.00002
30 -0.00224 -0.00088 0.00014
31 0.03392 -0.00946 -0.00034
32 0.04621 -0.01349 0.00037
33 -0.05126 0.01426 0.00059
34 -0.01477 0.00106 0.00088
35 -0.02251 0.00199 0.00207
36 0.02290 -0.00161 -0.00131
37 -0.01114 -0.03541 0.00080
38 0.28569 0.89358 -0.00883
39 0.03302 0.10388 -0.00174
40 -0.06353 0.07879 -0.00309
41 -0.08507 0.09944 -0.00276
42 0.09478 -0.11765 0.00487
43 0.00173 0.00280 0.37306
44 0.00687 0.00500 0.69968
45 -0.00309 -0.00465 -0.55332
46 -0.00811 -0.00239 -0.00028
47 -0.03706 -0.01083 -0.00054
48 0.00962 0.00140 -0.00004
49 -0.04044 -0.01093 -0.00044
50 -0.00149 0.00091 -0.00120
51 0.01713 0.00458 0.00006
52 0.00354 0.00565 -0.00122
53 0.00027 -0.00170 -0.00000
54 0.00236 0.00460 -0.00085
55 -0.39256 0.11618 0.00302
56 -0.54685 0.15992 0.00403
57 0.59270 -0.17530 -0.00429
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -119.657 || 0.016 -0.314 0.152
2 -52.349 || -0.050 0.048 -0.034
3 -26.675 || 0.037 -0.103 0.039
4 17.677 || 0.134 -0.058 0.070
5 30.419 || -0.052 -0.136 -0.027
6 32.152 || 0.208 -0.052 0.032
7 60.363 || 0.091 -0.138 0.136
8 102.554 || 0.234 -0.021 0.159
9 143.878 || -0.107 0.006 -0.156
10 177.182 || 0.338 0.001 -0.256
11 192.955 || 0.274 -0.088 0.271
12 264.312 || 0.356 -0.046 0.240
13 281.817 || -0.350 -0.098 0.245
14 336.265 || 0.370 -0.210 0.046
15 351.053 || -0.505 -0.263 -0.660
16 366.749 || 1.058 -0.069 0.617
17 389.887 || -0.414 0.288 0.192
18 432.331 || 0.002 -0.114 -0.258
19 485.901 || 0.140 0.042 0.271
20 590.416 || 0.353 0.192 0.135
21 615.455 || -0.233 0.438 -0.099
22 664.852 || -0.422 -0.153 0.608
23 737.861 || -0.031 0.173 -0.029
24 767.573 || -0.469 0.472 0.574
25 799.456 || -0.210 0.337 0.355
26 822.425 || 0.786 0.031 0.479
27 912.641 || 0.602 -0.118 0.206
28 946.409 || -0.529 0.222 1.338
29 961.378 || 0.033 -0.034 0.068
30 1029.656 || 0.155 -0.017 0.088
31 1063.379 || 0.168 0.871 0.519
32 1120.337 || -0.903 -0.178 1.067
33 1171.856 || -0.084 0.262 -0.030
34 1186.715 || 0.408 0.103 -0.379
35 1193.712 || -0.006 -0.839 -0.159
36 1211.815 || 0.670 -0.405 -1.024
37 1270.520 || 0.311 0.596 -0.182
38 1308.436 || 0.858 -1.871 -1.739
39 1325.367 || 0.825 -2.026 -1.570
40 1378.298 || -0.136 0.331 0.128
41 1413.141 || 0.375 0.352 -0.569
42 1458.526 || 0.636 0.360 -0.935
43 1491.769 || -0.293 -0.048 -0.056
44 1498.218 || 0.294 0.032 0.098
45 1509.027 || 0.182 -0.825 -0.206
46 1549.852 || -0.294 1.265 0.557
47 1626.375 || -0.466 1.512 0.976
48 1640.469 || 0.588 0.042 -0.788
49 1755.754 || 0.806 -2.216 -1.443
50 2891.597 || 0.703 0.534 -1.137
51 3044.742 || -0.370 -0.763 -0.648
52 3117.830 || -0.474 0.833 -0.154
53 3142.716 || 0.429 0.367 -0.184
54 3151.174 || -0.130 0.022 0.165
55 3183.614 || -0.086 -0.003 0.149
56 3211.930 || -0.094 0.377 0.127
57 3813.615 || 0.945 -0.041 -1.456
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -119.657 || 0.005284 0.122 5.151 1.257
2 -52.349 || 0.000261 0.006 0.254 0.062
3 -26.675 || 0.000586 0.014 0.571 0.139
4 17.677 || 0.001140 0.026 1.112 0.271
5 30.419 || 0.000949 0.022 0.925 0.226
6 32.152 || 0.002031 0.047 1.980 0.483
7 60.363 || 0.001989 0.046 1.939 0.473
8 102.554 || 0.003486 0.080 3.398 0.829
9 143.878 || 0.001554 0.036 1.515 0.370
10 177.182 || 0.007797 0.180 7.601 1.854
11 192.955 || 0.006776 0.156 6.606 1.612
12 264.312 || 0.008063 0.186 7.860 1.918
13 281.817 || 0.008335 0.192 8.125 1.982
14 336.265 || 0.007922 0.183 7.723 1.884
15 351.053 || 0.032954 0.760 32.125 7.838
16 366.749 || 0.065224 1.505 63.584 15.513
17 389.887 || 0.012623 0.291 12.306 3.002
18 432.331 || 0.003439 0.079 3.353 0.818
19 485.901 || 0.004116 0.095 4.012 0.979
20 590.416 || 0.007792 0.180 7.596 1.853
21 615.455 || 0.011101 0.256 10.822 2.640
22 664.852 || 0.024743 0.571 24.121 5.885
23 737.861 || 0.001369 0.032 1.335 0.326
24 767.573 || 0.033497 0.773 32.655 7.967
25 799.456 || 0.012302 0.284 11.993 2.926
26 822.425 || 0.036785 0.849 35.860 8.749
27 912.641 || 0.018145 0.419 17.688 4.316
28 946.409 || 0.091869 2.119 89.558 21.851
29 961.378 || 0.000300 0.007 0.293 0.071
30 1029.656 || 0.001386 0.032 1.351 0.330
31 1063.379 || 0.045788 1.056 44.637 10.891
32 1120.337 || 0.086042 1.985 83.878 20.465
33 1171.856 || 0.003325 0.077 3.241 0.791
34 1186.715 || 0.013923 0.321 13.573 3.312
35 1193.712 || 0.031622 0.730 30.827 7.521
36 1211.815 || 0.072015 1.661 70.203 17.128
37 1270.520 || 0.021003 0.485 20.475 4.996
38 1308.436 || 0.314830 7.263 306.912 74.881
39 1325.367 || 0.314376 7.253 306.470 74.773
40 1378.298 || 0.006265 0.145 6.108 1.490
41 1413.141 || 0.025522 0.589 24.881 6.070
42 1458.526 || 0.061036 1.408 59.501 14.517
43 1491.769 || 0.003951 0.091 3.852 0.940
44 1498.218 || 0.004195 0.097 4.089 0.998
45 1509.027 || 0.032762 0.756 31.938 7.792
46 1549.852 || 0.086602 1.998 84.424 20.598
47 1626.375 || 0.149803 3.456 146.035 35.630
48 1640.469 || 0.042022 0.969 40.965 9.995
49 1755.754 || 0.331177 7.641 322.848 78.769
50 2891.597 || 0.089838 2.073 87.579 21.368
51 3044.742 || 0.049323 1.138 48.083 11.731
52 3117.830 || 0.040799 0.941 39.773 9.704
53 3142.716 || 0.015288 0.353 14.903 3.636
54 3151.174 || 0.001942 0.045 1.893 0.462
55 3183.614 || 0.001286 0.030 1.254 0.306
56 3211.930 || 0.007227 0.167 7.045 1.719
57 3813.615 || 0.130722 3.016 127.434 31.092
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:2.0518D-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 3.01808D+00
2 -4.15082D+00 4.79970D+01
3 -2.61234D+00 9.05164D+00 6.24079D+00
4 -5.69876D+00 3.20376D+00 2.08610D+00 2.40481D+01
5 3.52801D+00 -4.92271D+01 -7.99120D+00 -3.34441D-01 7.70584D+01
6 2.09304D+00 -7.46569D+00 -8.31947D+00 -1.38355D+01 3.64858D+00 3.82900D+01
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32 4.46646D-01 9.46756D-01 -1.21338D+01 -2.08998D+00 1.79745D+00 -3.65101D+00 -3.31705D+00 9.05478D-02 -1.59352D-01 4.00996D-01
33 3.97366D-01 8.05175D+00 -6.92962D+00 -1.94066D+01 4.22564D-01 -1.60671D+00 1.51050D-01 -2.18069D-02 1.03681D-01 1.13232D-01
34 4.74410D-02 -1.21610D-01 -1.18177D-01 -1.22466D-02 2.01869D-02 5.09559D-02 -9.95403D-03 -5.37921D-02 4.91361D-03 4.48640D-02
35 2.31345D-01 -2.40985D-01 2.98628D-01 3.88269D-01 1.39067D-01 8.86607D-02 -5.62990D-02 -7.35241D-02 -1.96734D-02 -1.72085D-03
36 -4.87381D-03 6.93106D-02 1.73078D-01 -1.85447D-01 -4.97364D-02 -1.07125D-01 -3.41255D-02 4.19682D-02 2.53519D-02 3.12100D-03
37 1.90652D-01 -1.64174D-01 2.32594D-01 -4.76069D-02 -3.28246D-02 -1.71499D-01 -8.18027D-02 -1.00123D-02 -4.05984D-02 -3.14432D-02
38 4.01130D-01 1.08037D-01 1.78481D-01 -1.75855D-02 4.36972D-02 9.36308D-01 -1.76837D-01 -3.22651D-02 2.14062D-01 1.38739D-01
39 -2.70853D-01 -4.80897D-02 -1.43922D-01 -1.25612D-01 -1.87376D-01 1.97087D-01 6.71653D-02 5.51931D-02 1.73822D-02 -5.69950D-02
40 -8.98953D-01 8.68768D-01 1.08082D-01 6.30503D-01 3.94024D-02 1.33589D-01 -7.68118D-02 2.96432D-02 9.12588D-02 8.05232D-02
41 1.20266D-01 1.56548D-01 -1.34472D+00 -3.40543D-01 -1.41921D-01 -6.86772D-02 1.35033D-01 -7.70032D-02 2.59378D-01 2.96645D-01
42 4.06502D-01 6.80483D-01 -2.16281D-01 1.97287D-01 -1.50814D-01 -2.83758D-01 1.64406D-01 6.50117D-02 -1.24358D-01 -1.44707D-01
43 2.70862D+01 2.39541D-02 6.59178D-01 9.68650D-01 -7.66802D-03 -8.26496D-03 3.62543D-02 -8.26790D-02 6.11280D-02 1.03578D-01
44 5.25219D+01 6.18136D-01 -2.68555D-01 -8.86060D-01 7.98643D-03 -4.80978D-02 3.17088D-02 3.35309D-02 -2.48828D-01 1.26467D-01
45 -4.13623D+01 9.32339D-01 -1.29303D+00 -8.51129D-01 -1.07687D-01 4.65171D-02 2.34130D-03 3.26954D-02 -4.25625D-02 -1.46683D-01
46 1.66471D-01 2.25363D-01 1.11023D-01 -4.38419D-02 5.39209D-01 7.21242D-01 -2.58307D-01 -1.92629D+01 -1.62973D+01 4.49231D+00
47 2.02985D-01 -2.09344D-03 1.04573D+00 -9.36970D-01 -3.07455D-01 -6.22303D+00 -1.64282D+00 -1.59243D+01 -8.13336D+01 1.94238D+01
48 9.93756D-02 -3.36344D-01 -3.66232D-01 -1.03016D+00 -1.37255D+00 -1.03648D+01 -2.54736D-01 4.81581D+00 2.30982D+01 -1.95584D+01
49 -1.32430D-01 5.26997D-02 -7.93172D-01 3.45087D-02 1.77817D+00 1.28019D+00 1.09838D+00 -8.12300D+01 -4.33246D+00 2.64946D+01
50 6.68515D-01 6.33715D-01 1.33139D+00 -2.41115D-01 4.43088D+00 -7.28469D-01 -4.12056D+00 -6.53175D+00 -1.48071D+01 3.35770D+00
51 1.76744D-01 4.90757D-01 1.36024D+00 1.81540D-02 6.53064D+00 -2.20572D+00 -6.25500D+00 2.52293D+01 1.83133D+00 -2.44763D+01
52 5.46663D-01 4.03875D-01 1.91702D-01 -2.82136D-01 1.63010D+00 -1.14613D+00 -2.52681D-02 -5.01454D+01 1.88142D+01 -3.14715D+01
53 1.95915D-01 -5.45731D-01 1.71030D+00 -1.94911D-01 -3.20567D+00 8.32341D-01 -5.26953D+00 1.93956D+01 -2.55665D+01 1.83165D+01
54 3.57870D-01 -1.35575D-01 2.07930D+00 4.33436D-01 -4.22086D+00 -8.38739D-01 -8.54444D+00 -3.08075D+01 1.64429D+01 -4.21069D+01
55 5.16405D-02 -5.16280D-01 -3.03026D+00 3.62300D+00 -5.30721D-01 8.62421D-02 -6.94359D-01 -2.03935D-01 -2.11242D-02 -1.58432D-02
56 -2.68343D-01 1.43194D+00 2.92273D+00 -2.28323D+00 1.52094D-01 4.15855D-01 4.37417D-02 -1.12206D-01 -5.51034D-02 -2.84441D-02
57 -1.27359D-01 3.76433D+00 5.22146D+00 -3.81202D+00 -7.26544D-01 8.80737D-02 2.03603D-01 -8.24258D-02 -4.59747D-02 -2.28347D-02
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 2.44655D+01
32 2.27457D+00 5.99853D+01
33 -2.12176D+01 -2.42242D-01 4.52812D+01
34 -2.87626D-01 -3.70965D-02 3.14036D-02 7.20134D+01
35 8.97034D-02 6.69711D-01 -1.32815D-01 6.22675D+01 1.71108D+02
36 1.87197D-02 1.31548D-01 -2.90256D-01 -7.69829D+01 -9.39617D+01 1.43644D+02
37 7.47923D-01 -4.43238D-01 1.24932D+00 2.71354D-01 2.42544D-01 3.87043D-02 3.44576D+01
38 -8.45874D-02 -1.14421D+00 -2.21392D-02 -1.10986D-01 -5.35949D-01 1.37383D-01 -1.12662D+01 3.55836D+02
39 1.26364D+00 3.89947D-01 -4.88563D-01 2.69555D-02 -4.21839D-01 3.05427D-01 -1.47885D+01 3.52847D+01 5.14513D+01
40 -1.41659D-01 3.80399D-01 -1.64711D-01 -2.13810D-01 4.40955D-01 -2.46748D-01 -2.70686D+00 5.19991D-01 -2.52749D+00 9.15685D+01
41 1.70968D-01 -2.50863D-02 -2.58419D-01 3.01381D-01 3.58113D-01 -4.60650D-01 -1.75314D-01 9.78426D-01 5.54716D-01 7.77863D+01
42 -2.20102D-01 -3.70496D-01 9.78409D-02 -1.57586D-01 -5.68123D-01 -1.02896D-01 -2.51905D+00 -5.48662D-01 -3.54163D-01 -1.04113D+02
43 8.45882D-02 3.33707D-01 4.89478D-01 1.92528D-01 2.79750D-01 -2.54210D-01 9.51104D-02 -9.41093D-01 -2.95731D-01 5.83744D-01
44 -1.29500D-01 7.06131D-01 2.61760D-01 -2.93493D-02 1.30392D-01 -2.14041D-02 5.94603D-02 -1.09654D+00 -1.08041D-01 -7.63788D-01
45 3.57541D-01 -2.56393D-01 -1.95414D-01 -9.10497D-02 -2.58186D-01 2.96798D-01 -1.66925D-01 1.13254D+00 2.82546D-01 1.91866D-02
46 2.70754D-02 -8.61943D-02 4.41224D-03 -1.20730D-01 -1.31794D-01 1.04372D-01 -1.13734D-01 -6.01885D-02 1.30507D-01 -5.41997D-02
47 -2.18993D-01 -1.31307D-01 2.79056D-01 1.18356D-02 -8.09548D-02 -2.92800D-02 -9.34114D-02 -4.35546D-01 9.20225D-02 -1.52752D-01
48 -4.60074D-02 -2.41540D-01 5.89913D-02 8.30948D-02 1.27515D-01 -1.65391D-01 8.75149D-02 -3.09611D-01 -1.39077D-01 -8.76082D-02
49 -4.18825D-02 2.27185D-01 5.65333D-02 4.96059D-02 1.55326D-01 -8.01132D-02 -4.98751D-02 -4.01445D-01 -4.44589D-02 8.00443D-02
50 1.18410D-01 -6.81393D-01 -3.72878D-01 -1.64210D-01 -2.79138D-01 1.98741D-01 -1.55701D-01 4.83107D-01 2.61955D-01 -4.12092D-02
51 4.65862D-02 -4.24865D-01 -1.91649D-01 3.94613D-02 1.56439D-02 -2.46975D-02 5.84427D-02 3.49859D-01 -2.31314D-02 -9.86474D-02
52 2.22795D-02 -4.28732D-01 -1.50513D-01 -1.44729D-01 -3.09939D-01 2.03498D-01 -1.30905D-01 3.41350D-01 2.13541D-01 -1.39354D-01
53 2.73543D-01 -2.93307D-01 -3.13764D-01 -8.91327D-02 -1.90277D-01 1.47767D-01 -1.09460D-01 1.36835D-01 1.29982D-01 -4.42027D-02
54 1.94613D-01 -3.55752D-01 -2.25943D-01 -4.21703D-03 3.54921D-02 -4.24804D-02 2.07503D-02 3.25162D-01 -5.79902D-03 -7.68918D-02
55 -2.72475D+01 -2.08822D+01 2.56980D+01 2.53672D-01 2.81145D-01 -4.80249D-01 4.28158D-01 9.89818D-01 3.35901D-01 4.36556D-01
56 -2.14137D+01 -4.57782D+01 3.18129D+01 1.08712D+00 1.30630D+00 -1.75174D+00 -7.03016D-01 1.09819D-01 1.05728D+00 5.90880D-01
57 2.58425D+01 3.06020D+01 -4.98131D+01 -3.77745D-01 -3.66869D-01 6.20470D-01 2.25739D-01 -1.52767D+00 2.78805D-01 -7.16111D-01
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 1.59391D+02
42 -1.14030D+02 1.78849D+02
43 8.52451D-01 1.60581D-01 9.05773D+01
44 -1.49550D+00 1.26978D+00 1.29527D+02 2.95481D+02
45 -1.32180D+00 3.28688D-01 -1.27428D+02 -1.92147D+02 1.93277D+02
46 -2.70253D-02 9.42925D-02 6.47425D-02 -3.71556D-01 -1.30083D-02 6.15991D+01
47 -3.86505D-01 2.65221D-01 -1.11050D-01 -2.66743D-01 1.95001D-01 6.02240D+01 3.10584D+02
48 -2.21371D-01 9.37341D-02 -1.98916D-02 1.50086D-01 2.29256D-01 -1.78347D+01 -6.47447D+01 7.76945D+01
49 1.50827D-01 -1.55238D-01 2.26926D-01 -5.67482D-01 -2.05573D-01 -3.96641D+00 -1.19650D+00 8.06069D-01 2.96765D+02
50 -3.97279D-02 1.07379D-01 -5.02584D-01 -4.24727D-01 6.94183D-01 -2.77201D+01 4.10104D-01 1.07096D+01 1.92156D+01 5.31191D+01
51 -5.12573D-02 4.01570D-02 -1.36764D-01 1.85362D-01 1.46828D-01 7.81503D+00 2.28179D+00 -1.43725D+00 -1.03859D+02 -2.18559D+00
52 -9.44948D-02 1.72737D-01 -2.14027D-01 -7.03371D-02 3.63332D-01 6.26401D+00 -2.14036D+00 6.02531D+00 -1.91763D+01 1.23453D+01
53 -1.03393D-01 1.07645D-01 -2.69467D-01 -1.32867D-01 9.87096D-02 2.12618D+01 -8.41664D+00 1.80233D+01 -2.89651D+00 1.67463D+00
54 -4.87169D-02 6.65320D-02 -2.04253D-01 -8.81729D-02 1.45182D-01 -5.21467D+00 4.26538D+00 -3.43917D+00 7.02347D+00 -3.26576D+00
55 6.57902D-01 -7.43607D-01 2.35637D-02 3.54496D-01 -3.82744D-01 -9.89809D-03 2.30443D-02 -5.89170D-02 1.64116D-01 -7.01128D-02
56 7.52271D-01 -8.33202D-01 5.25903D-01 1.73314D-01 -6.16907D-01 -3.23549D-02 8.19998D-02 -2.83022D-02 1.36251D-01 -6.73133D-02
57 -9.13148D-01 9.79359D-01 -4.00014D-01 -5.46298D-01 2.10921D-01 7.23006D-02 -1.14385D-01 -1.29341D-01 -1.26357D-01 2.94612D-01
51 52 53 54 55 56 57
----- ----- ----- ----- -----
51 1.00216D+02
52 -1.82419D+01 1.78041D+02
53 -9.21029D-01 -7.04812D+01 8.72991D+01
54 1.02872D+01 1.21548D+02 -5.91345D+01 1.70709D+02
55 4.53542D-02 -4.51464D-02 -2.51398D-01 -1.44495D-01 9.08755D+01
56 1.78095D-02 -8.73982D-02 -1.01645D-01 1.02057D-02 8.07852D+01 1.67233D+02
57 2.16413D-01 1.34579D-01 6.54159D-02 -6.69158D-02 -1.00650D+02 -1.19876D+02 1.78252D+02
center of mass
--------------
x = 0.06376784 y = 0.06879580 z = 0.08846579
moments of inertia (a.u.)
------------------
2948.883153204506 383.947398711607 677.627647693666
383.947398711607 1630.497734145030 -892.137202701883
677.627647693666 -892.137202701883 2143.786060585942
Rotational Constants
--------------------
A= 0.083083 cm-1 ( 0.119535 K)
B= 0.022684 cm-1 ( 0.032637 K)
C= 0.017998 cm-1 ( 0.025895 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 91.557 kcal/mol ( 0.145905 au)
Thermal correction to Energy = 97.449 kcal/mol ( 0.155294 au)
Thermal correction to Enthalpy = 98.041 kcal/mol ( 0.156238 au)
Total Entropy = 94.306 cal/mol-K
- Translational = 40.949 cal/mol-K (mol. weight = 152.0473)
- Rotational = 30.229 cal/mol-K (symmetry # = 1)
- Vibrational = 23.128 cal/mol-K
Cv (constant volume heat capacity) = 35.841 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 29.882 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -33.07 -0.00 -0.00 -0.00 0.00 0.00
1 0.03762 0.01697 -0.06887 0.13516 -0.01311 -0.00989
2 0.01913 0.10116 -0.04405 -0.01474 -0.03402 -0.03937
3 0.00735 -0.11048 -0.03554 0.03110 -0.01653 -0.05490
4 0.01354 0.00821 -0.07067 0.10826 0.02790 -0.01126
5 0.01592 0.09459 -0.03959 -0.01390 -0.03162 -0.04268
6 0.01138 -0.08333 -0.05763 0.01457 -0.00885 -0.03979
7 -0.00108 0.01246 -0.04201 0.07464 0.02911 -0.00426
8 0.00148 0.06218 -0.01965 -0.01286 -0.01428 -0.05873
9 0.00922 -0.06549 -0.04984 -0.00608 -0.01629 -0.02802
10 0.01354 0.02750 -0.00952 0.07148 -0.01898 0.00480
11 -0.00176 0.03576 -0.00398 -0.01282 0.00130 -0.07173
12 0.01599 -0.07930 -0.01489 -0.00810 -0.03349 -0.03374
13 0.00083 0.03092 0.01645 0.03959 -0.01584 0.01110
14 -0.00779 0.00586 0.01428 -0.01204 0.01761 -0.08652
15 0.01130 -0.06165 -0.00859 -0.02792 -0.04007 -0.02221
16 -0.02968 0.01967 0.01095 0.01041 0.03439 0.00861
17 -0.00837 0.00144 0.01742 -0.01129 0.01890 -0.08877
18 -0.00360 -0.03027 -0.03638 -0.04602 -0.02992 -0.00493
19 -0.04120 0.02297 0.03608 -0.02051 0.03751 0.01470
20 0.00198 -0.02808 0.03463 -0.01169 0.03708 -0.10325
21 -0.02233 -0.01264 -0.02858 -0.06648 -0.03734 0.00671
22 -0.04592 0.00462 -0.02120 0.01297 0.08278 -0.00037
23 -0.00501 0.02771 0.00225 -0.01070 0.00230 -0.07590
24 -0.00960 -0.01632 -0.07230 -0.04373 -0.01221 0.00081
25 -0.11205 -0.00754 -0.03052 -0.01294 0.13455 -0.00383
26 -0.00226 0.02712 0.00286 -0.01033 0.00200 -0.07623
27 -0.01961 0.01397 -0.10161 -0.06011 -0.00102 0.01728
28 0.17361 -0.00431 -0.00130 -0.05096 0.14111 0.00319
29 -0.01991 -0.00102 0.02883 0.00319 -0.00529 -0.09137
30 0.00709 0.03057 -0.11501 -0.07027 0.00362 0.02653
31 -0.02942 0.00132 -0.04726 0.04542 0.07899 -0.00668
32 0.00371 0.05774 -0.01624 -0.01171 -0.01368 -0.06103
33 -0.00169 -0.03437 -0.07797 -0.02379 -0.00591 -0.01093
34 0.00161 -0.00404 -0.09522 0.10759 0.06856 -0.01820
35 0.02754 0.11361 -0.05085 -0.01389 -0.04289 -0.03332
36 0.01529 -0.06989 -0.08622 0.01414 0.00485 -0.03377
37 0.03677 0.03617 -0.00531 0.09405 -0.05775 0.00671
38 -0.00155 0.03915 -0.00648 -0.01355 0.00057 -0.07000
39 0.02204 -0.10348 0.00677 0.00575 -0.04144 -0.04704
40 0.01192 0.04246 0.04158 0.03683 -0.05258 0.01809
41 -0.01243 -0.01483 0.02633 -0.01235 0.03040 -0.09667
42 0.01417 -0.07187 0.01872 -0.03004 -0.05360 -0.02633
43 -0.04148 0.03367 0.05646 -0.01815 0.00120 0.02052
44 0.01136 -0.04342 0.04355 -0.01195 0.04662 -0.11078
45 -0.01061 -0.02547 -0.00322 -0.06523 -0.04933 0.00080
46 0.12438 -0.01571 -0.01619 -0.06490 0.18494 -0.00146
47 -0.01667 0.00692 0.02500 0.00446 -0.01223 -0.08759
48 -0.02696 0.05155 -0.14369 -0.07793 0.01607 0.03725
49 0.27322 -0.00036 0.01139 -0.05875 0.13161 0.00652
50 -0.01958 -0.01981 0.03093 -0.00996 0.02911 -0.09935
51 0.23219 0.03725 -0.08615 -0.08939 -0.01370 0.03308
52 0.33546 0.00471 0.02140 -0.05823 0.11468 0.00935
53 -0.03741 -0.01017 0.04958 0.02548 -0.03936 -0.09801
54 -0.16779 0.01646 -0.12762 -0.05109 0.01312 0.01668
55 -0.04281 -0.01035 -0.07213 0.04730 0.11656 -0.01363
56 0.00847 0.07789 -0.02806 -0.01154 -0.02592 -0.05113
57 -0.00659 -0.02336 -0.10539 -0.02238 0.00755 -0.00632
7 8 9 10 11 12
P.Frequency 0.00 102.97 137.00 176.82 192.33 261.85
1 0.01610 -0.13384 0.01875 -0.08462 -0.02753 -0.01909
2 0.00240 0.00183 -0.03291 -0.07629 0.01009 0.01302
3 0.00668 -0.08124 0.06202 0.08990 -0.04003 -0.05465
4 -0.00336 0.00592 -0.05847 0.04390 0.06747 0.08705
5 0.00288 -0.00207 -0.01931 -0.04667 0.00244 -0.00192
6 -0.00467 0.00337 -0.03757 0.01523 0.04038 0.06185
7 0.03066 0.07734 -0.02072 0.04069 0.01991 -0.02434
8 0.00123 -0.00272 0.01689 0.04963 -0.00628 -0.02031
9 0.01651 0.04682 -0.03177 -0.03185 0.01691 0.00486
10 0.09006 0.08712 0.07011 0.00857 -0.01128 0.01150
11 -0.00119 -0.00220 0.01758 0.04042 0.00156 -0.00531
12 0.05272 0.05377 0.02697 -0.06459 0.00485 0.04232
13 0.12001 0.05690 0.06918 0.00454 -0.01802 -0.00517
14 -0.00296 -0.00227 0.01660 0.01241 0.00693 0.02373
15 0.07188 0.03563 0.02530 -0.05864 0.00018 0.01773
16 0.09221 0.00160 0.00169 0.01784 -0.00594 -0.03096
17 -0.00240 -0.00087 0.01799 0.00526 0.00702 0.02772
18 0.05586 -0.00115 -0.02337 -0.02745 -0.00199 -0.02382
19 0.12117 -0.08549 -0.05644 0.04671 0.05737 0.01256
20 -0.00567 0.00508 0.01721 -0.03112 0.03061 0.02308
21 0.07693 -0.06351 -0.05966 0.01025 0.02623 0.01295
22 0.03310 0.02469 -0.00928 -0.00086 -0.03446 -0.05184
23 0.00082 -0.00157 0.01866 0.02941 -0.00154 0.01251
24 0.01849 0.01461 -0.03155 -0.02053 -0.02712 -0.05468
25 0.00006 -0.02066 0.03862 -0.07443 -0.06662 0.07265
26 0.00125 -0.00093 0.01668 0.03007 -0.00326 0.01110
27 -0.00015 -0.00279 0.02966 0.01391 -0.02683 -0.00730
28 0.03249 -0.01449 0.00666 -0.02229 0.00415 -0.01363
29 0.01623 0.00418 -0.06868 -0.02412 -0.04565 -0.06486
30 -0.00695 -0.00512 0.08129 0.05384 0.00267 0.03532
31 0.00332 0.06872 -0.05547 0.03754 0.00146 -0.08562
32 0.00230 -0.00160 0.02063 0.05272 -0.00377 -0.01589
33 -0.00010 0.04141 -0.06329 -0.01878 -0.00187 -0.06004
34 -0.05006 0.06753 -0.16382 0.15665 0.19484 0.28213
35 0.00467 -0.00444 -0.04504 -0.13252 0.00976 0.01740
36 -0.03296 0.04052 -0.13305 -0.00465 0.13066 0.20999
37 0.11147 0.09997 0.12587 0.00225 -0.01518 0.06462
38 -0.00182 -0.00255 0.01595 0.04434 0.00086 -0.01063
39 0.06538 0.06116 0.06375 -0.09587 0.00952 0.10736
40 0.16576 0.05500 0.11546 -0.00165 -0.01645 0.03380
41 -0.00529 -0.00283 0.01592 -0.00250 0.00946 0.04055
42 0.10053 0.03377 0.05584 -0.07530 0.00321 0.05864
43 0.16102 -0.10660 -0.03963 0.06370 0.05879 0.09975
44 -0.00743 0.00911 0.01495 -0.05259 0.04527 0.01577
45 0.10145 -0.07235 -0.05059 -0.00583 0.04605 0.06292
46 -0.00392 -0.03797 0.18546 -0.13912 0.44526 -0.24806
47 0.01862 0.00778 -0.08219 0.00759 -0.11878 -0.00328
48 -0.03063 -0.01237 0.19180 0.07440 0.11252 0.06995
49 0.05177 -0.00595 -0.05159 0.02652 -0.10070 0.03147
50 -0.00264 -0.01336 0.03795 -0.13152 0.30598 -0.29646
51 0.03428 0.01187 -0.03686 0.14842 -0.18474 0.10041
52 0.07096 0.00513 -0.13230 0.08032 -0.27704 0.11597
53 0.04441 0.02089 -0.23541 0.00959 -0.37138 0.05076
54 -0.03199 -0.01601 0.13599 -0.03402 0.11776 -0.03561
55 -0.04247 0.06680 -0.09853 0.04717 0.01667 -0.08344
56 0.00441 -0.00086 0.01983 0.06745 -0.00740 -0.03548
57 -0.02841 0.04073 -0.09227 0.00139 0.00478 -0.07648
13 14 15 16 17 18
P.Frequency 277.72 334.31 349.52 366.89 388.39 432.47
1 0.05511 -0.00336 -0.01910 -0.01420 -0.05341 -0.01045
2 -0.00844 0.02104 0.05017 0.02978 0.07619 -0.00948
3 -0.05049 0.01825 0.04738 0.03163 0.08167 0.01573
4 -0.03684 -0.06016 -0.02168 0.00335 -0.02769 0.03324
5 -0.02168 0.02135 0.04985 0.03038 0.08138 0.00796
6 -0.03009 -0.01872 0.03193 0.02764 0.05336 -0.05126
7 0.00639 0.08708 -0.03453 -0.05733 -0.00179 0.03592
8 -0.03704 0.00401 0.01864 0.01292 0.01913 0.05277
9 0.01560 0.06703 0.00879 -0.02045 0.04041 -0.05520
10 -0.04607 0.05628 -0.05013 -0.06076 0.03021 0.03098
11 -0.00288 0.00570 0.01172 0.00008 -0.03975 0.07852
12 0.01679 0.04569 -0.01198 -0.03472 0.01016 -0.03349
13 -0.01921 -0.07847 0.04279 0.05441 -0.03392 -0.00579
14 0.02888 0.01987 0.02051 -0.01082 -0.06891 0.00071
15 0.02459 -0.04879 0.02989 0.03692 -0.01997 0.00573
16 0.03664 -0.05878 0.03393 0.05826 0.01246 -0.04472
17 0.02879 0.01965 0.02127 -0.00909 -0.06178 -0.01059
18 -0.00004 -0.03365 0.01780 0.02485 -0.05306 0.07318
19 0.04656 0.00311 -0.00585 -0.06522 0.08340 -0.03062
20 0.10775 -0.03323 -0.05386 0.00118 0.04982 0.09450
21 -0.03654 0.04126 0.03531 -0.06469 -0.08198 0.05488
22 0.04561 -0.02995 0.02120 0.03508 0.01107 -0.02073
23 -0.00247 0.01358 0.01214 -0.00877 -0.04081 -0.07571
24 -0.01164 -0.02983 -0.01260 0.00977 -0.01583 0.03780
25 -0.07638 0.02876 0.02293 -0.00483 0.00537 0.02386
26 -0.00647 0.01281 0.00813 -0.01393 -0.05195 -0.09875
27 0.00708 -0.05432 -0.09617 -0.02073 0.02610 -0.00218
28 -0.05350 0.00583 0.00054 -0.00299 -0.00721 0.00002
29 -0.07990 -0.06200 -0.10546 -0.03253 -0.00772 -0.06697
30 0.06277 -0.01727 -0.04533 -0.01673 -0.00687 -0.05166
31 0.06791 0.03661 0.03844 0.02609 -0.01893 -0.00465
32 -0.02644 -0.00075 0.00306 0.00231 0.00801 0.02459
33 0.01395 0.02275 0.01978 0.01003 -0.02512 -0.00094
34 -0.15058 -0.27050 -0.00223 0.09009 -0.03887 0.05606
35 0.01780 0.03027 0.05082 0.02592 0.07704 -0.03837
36 -0.06018 -0.14494 0.04503 0.07873 0.03899 -0.08698
37 -0.11528 0.06640 -0.09093 -0.11173 0.09596 0.04364
38 -0.00601 0.00492 0.01363 0.00454 -0.03101 0.08073
39 0.01873 0.05976 -0.03723 -0.08327 -0.02892 -0.04361
40 -0.05304 -0.15610 0.07842 0.04902 -0.05444 0.02367
41 0.05390 0.02865 0.03208 -0.00613 -0.05649 -0.08124
42 0.02283 -0.09261 0.06444 0.03662 -0.02628 -0.04742
43 -0.03557 0.35274 -0.36666 0.59063 -0.06545 -0.08407
44 0.15382 -0.07006 -0.10841 0.00865 0.12927 0.15417
45 -0.03048 0.22891 -0.27962 0.38691 -0.08096 0.09865
46 -0.17470 -0.01823 -0.02923 -0.00050 -0.03154 -0.03710
47 -0.04206 -0.03868 -0.06962 -0.02839 -0.01626 -0.06815
48 0.10466 0.05599 0.07465 0.00303 -0.06419 -0.09125
49 -0.00889 0.00690 0.00408 -0.00322 -0.00253 0.00659
50 -0.20321 -0.11662 -0.18682 -0.03862 -0.00399 -0.07559
51 0.13902 -0.02277 -0.04965 -0.01839 0.00008 -0.04019
52 0.04132 0.01128 0.00830 -0.00543 0.00620 0.01723
53 -0.05383 -0.09608 -0.16873 -0.04655 0.04851 -0.00781
54 -0.02178 -0.04046 -0.08567 -0.02111 0.00816 -0.03587
55 0.08413 0.04989 0.06662 0.06011 -0.04422 -0.04201
56 -0.05161 -0.00725 -0.01102 -0.00468 -0.00733 0.11971
57 0.00143 0.02607 0.02601 0.02683 -0.05509 0.06343
19 20 21 22 23 24
P.Frequency 485.59 590.25 614.40 664.90 736.77 767.73
1 -0.00470 0.01092 0.00891 -0.03572 0.00135 0.01785
2 -0.00044 0.00286 -0.00234 0.04407 0.00147 -0.02518
3 -0.00928 -0.01048 -0.02189 0.05893 0.00378 -0.03054
4 0.01585 -0.01939 -0.01021 0.02889 -0.00846 -0.03060
5 -0.00353 -0.00661 -0.01489 0.05891 0.00253 -0.03456
6 0.01289 0.01845 0.03049 -0.04055 -0.00734 0.04857
7 0.03530 -0.10967 0.09236 0.03456 -0.06985 -0.01193
8 -0.00083 0.02134 0.02747 -0.07911 -0.00050 0.02300
9 0.02494 -0.05673 0.07081 -0.02324 -0.04501 0.03053
10 0.02094 0.03561 -0.08443 -0.00349 0.06574 0.01056
11 0.01113 0.06585 0.08105 -0.05374 0.00362 0.02789
12 0.02546 0.07854 0.01061 -0.02050 0.04560 -0.02332
13 -0.07368 -0.05683 0.01417 0.05660 -0.02877 0.05218
14 0.02419 0.05476 0.03450 0.10608 0.01619 0.08452
15 -0.04258 0.00878 0.07348 -0.06380 -0.02275 -0.07216
16 0.11904 -0.04661 0.02739 -0.00305 0.12596 0.00594
17 0.01308 0.02389 0.00423 0.08307 0.00124 0.03241
18 0.07768 -0.05536 -0.00834 -0.01370 0.07722 -0.02744
19 -0.03742 0.01445 0.00125 -0.02584 -0.00782 0.05050
20 -0.01960 -0.05143 -0.05137 0.00668 -0.00577 -0.02059
21 -0.00789 0.00690 -0.02011 0.03838 -0.01677 -0.07346
22 0.10870 0.09963 -0.05123 0.00743 -0.13022 -0.04004
23 0.00189 -0.02837 -0.03129 -0.01722 -0.00176 0.01906
24 0.05615 0.00851 -0.07992 -0.02212 -0.07810 0.07538
25 -0.02272 -0.03354 0.00923 -0.02393 0.01200 0.00601
26 -0.00026 -0.06313 -0.07002 -0.05719 -0.01431 -0.04262
27 -0.01745 0.02924 0.05446 0.04494 0.01637 0.02617
28 -0.00289 -0.00089 0.00572 -0.00185 0.00169 0.00090
29 -0.01834 -0.00882 0.00751 0.01335 0.00533 -0.04827
30 -0.01316 -0.01821 -0.00614 0.01539 0.00548 -0.04896
31 -0.08448 0.06797 0.00910 -0.00646 0.03577 -0.08178
32 0.00505 0.01995 0.03740 -0.10410 -0.00711 0.00476
33 -0.06182 -0.03766 -0.08472 -0.01245 0.02148 0.12274
34 0.01360 0.09065 -0.13079 0.02099 0.04908 -0.04764
35 0.00062 0.00877 0.01082 0.04027 0.00070 -0.00880
36 0.01576 0.10481 -0.02155 -0.06556 0.02781 0.06802
37 -0.02877 0.20190 -0.23377 -0.10102 0.00652 -0.00661
38 0.01095 0.05840 0.08659 -0.07030 0.00402 0.02986
39 0.01070 0.20755 -0.07986 0.08904 0.02588 0.00273
40 -0.29017 0.01488 -0.02077 0.05695 -0.29006 0.05315
41 0.03789 0.06895 0.04896 0.14052 0.03099 0.11370
42 -0.17536 0.06936 0.06290 -0.03283 -0.18506 -0.05010
43 -0.02136 0.06776 0.01969 0.02449 -0.04148 0.05251
44 -0.04577 -0.11203 -0.09555 -0.07306 -0.01000 -0.01586
45 -0.03139 -0.03693 -0.06678 -0.02965 -0.04556 -0.06670
46 0.01193 0.02034 0.01237 0.01357 -0.00152 -0.00064
47 -0.01457 -0.03065 -0.02208 -0.01524 -0.00444 -0.05449
48 0.01602 -0.08675 -0.11956 -0.08368 -0.03653 -0.07547
49 -0.00157 -0.00034 0.00244 0.00036 0.00103 0.00202
50 -0.01706 0.04895 0.07057 0.07162 0.02191 -0.01999
51 -0.00915 -0.00538 -0.00130 0.02940 0.00611 -0.03923
52 -0.00693 -0.00375 0.00475 0.00338 0.00560 0.00548
53 -0.04853 0.02784 0.08700 0.06399 0.03530 -0.00920
54 -0.02475 0.00370 0.03825 0.03589 0.01877 -0.02907
55 -0.30000 0.09752 0.00418 -0.00296 0.28021 -0.11014
56 0.01017 0.01179 0.03930 -0.14178 -0.01574 0.07186
57 -0.19966 -0.02451 -0.08449 -0.04540 0.17581 0.17064
25 26 27 28 29 30
P.Frequency 799.36 822.17 912.60 946.87 961.40 1028.78
1 0.02212 -0.00363 0.00959 -0.00058 0.00564 0.03473
2 -0.00191 0.00017 0.00128 0.01831 0.00160 -0.00076
3 -0.03608 -0.00303 0.00465 -0.00141 0.00341 0.02169
4 -0.08247 0.00710 -0.03325 -0.03803 -0.02111 -0.14586
5 -0.04119 -0.00079 -0.00075 -0.00841 -0.00036 0.00468
6 0.13185 0.00713 -0.00885 0.07195 -0.00549 -0.08872
7 -0.02648 0.02728 -0.02273 0.01973 -0.00082 0.06928
8 0.01417 -0.00033 0.00022 -0.03169 -0.00223 -0.00416
9 0.04058 0.01721 -0.01764 -0.02729 -0.00449 0.04155
10 0.04096 -0.05258 0.02120 0.01146 0.09669 -0.02191
11 -0.05672 0.00213 0.01323 0.13750 0.00933 0.00214
12 -0.06471 -0.03217 0.01052 -0.03444 0.05720 -0.01389
13 0.05436 -0.09631 -0.01378 0.02091 -0.07033 0.00470
14 -0.00506 0.00488 0.00303 0.02072 0.00234 0.00003
15 -0.08349 -0.06431 -0.01326 -0.01615 -0.04550 0.00286
16 0.00015 0.08427 0.00485 -0.02190 0.00514 0.00181
17 0.01385 -0.00018 -0.00205 -0.02914 -0.00188 -0.00076
18 0.00822 0.05397 0.00490 0.02938 0.00707 0.00334
19 -0.04995 -0.01691 0.00123 0.01413 -0.00172 0.00004
20 0.04593 -0.00040 -0.00131 -0.01188 -0.00140 -0.00041
21 0.07481 -0.01152 -0.00298 -0.02066 -0.00445 -0.00072
22 0.01608 -0.02974 -0.05878 0.00955 0.01631 0.00238
23 0.01019 -0.00066 -0.00680 -0.07913 -0.00629 0.00018
24 -0.03305 -0.01738 -0.03330 -0.00430 0.00884 0.00134
25 -0.00735 0.00277 0.01268 0.00211 -0.00303 -0.00095
26 -0.02337 -0.00269 -0.00457 0.00806 0.00232 0.00238
27 0.01866 0.00297 -0.00310 -0.07826 -0.00670 0.00195
28 0.00085 0.00013 0.00037 -0.00204 -0.00010 -0.00005
29 -0.00273 0.00130 0.00820 0.06586 0.00498 -0.00131
30 -0.00418 0.00129 0.01429 0.08695 0.00456 -0.00255
31 0.03792 0.01004 0.11719 -0.01928 -0.03232 -0.02221
32 0.04287 -0.00086 -0.01426 -0.10278 -0.00836 0.00013
33 -0.05812 0.00371 0.07173 0.00320 -0.01813 -0.01523
34 -0.11466 -0.08476 0.14930 -0.09996 0.08482 0.59255
35 0.03430 0.00337 0.00092 0.06829 0.00305 -0.01741
36 0.19086 -0.04760 0.11082 0.11223 0.06665 0.36515
37 0.07778 0.39865 -0.11672 0.06970 -0.57573 0.12263
38 -0.04688 -0.01246 0.01773 0.13544 0.03079 -0.00274
39 -0.15084 0.24869 -0.07154 0.02242 -0.35598 0.07668
40 0.05450 0.53372 0.06594 0.03624 0.40407 -0.02657
41 -0.03569 -0.01614 -0.01230 -0.14052 -0.03091 -0.00258
42 -0.11177 0.33951 0.02581 -0.15315 0.24287 -0.02034
43 -0.03984 0.00959 0.00874 -0.01795 0.00449 -0.00206
44 0.02177 -0.00239 0.00141 0.04123 0.00318 0.00265
45 0.05249 0.00386 0.00507 0.02297 0.00539 0.00162
46 0.00539 0.00224 -0.00049 -0.01250 -0.00078 -0.00082
47 -0.01613 -0.00150 0.00312 0.07821 0.00818 0.00023
48 -0.04916 -0.00777 -0.00536 0.13318 0.01715 0.00183
49 0.00302 0.00134 -0.00030 -0.01117 -0.00049 0.00030
50 0.01564 0.00606 0.01197 0.00483 -0.00313 -0.00157
51 -0.00015 0.00396 0.01178 0.05027 0.00254 -0.00140
52 0.00327 0.00225 0.00273 -0.01395 -0.00237 0.00012
53 0.01530 0.00513 0.01549 0.01084 -0.00423 -0.00072
54 0.00093 0.00195 0.01532 0.06235 0.00159 -0.00203
55 0.07622 0.01219 -0.66165 0.03464 0.14958 0.10873
56 -0.02289 -0.00105 0.02485 -0.10607 -0.01769 -0.00806
57 -0.09434 0.00511 -0.40740 0.04063 0.09423 0.06376
31 32 33 34 35 36
P.Frequency 1063.30 1121.29 1172.84 1185.40 1192.65 1211.46
1 -0.00374 0.00301 0.00029 0.00138 -0.00185 0.00237
2 0.00971 -0.01036 -0.00018 -0.00440 0.01304 -0.00462
3 0.00523 -0.00474 -0.00048 -0.00234 0.00365 -0.00392
4 -0.00362 0.01464 -0.00073 0.00445 -0.03142 0.01023
5 0.00025 -0.00157 -0.00028 0.00077 -0.00579 -0.00107
6 0.01118 -0.02632 0.00112 -0.00779 0.05125 -0.01721
7 0.00647 -0.02457 0.00048 -0.00483 0.05645 -0.02068
8 -0.03952 0.04582 0.00490 0.01973 -0.05726 0.04368
9 -0.01504 0.04438 -0.00116 0.00924 -0.09569 0.03669
10 0.01113 0.01742 -0.00303 -0.02778 0.00864 -0.01304
11 0.09129 0.02929 0.00140 0.02083 -0.01442 0.00154
12 -0.01413 -0.02571 0.00525 0.04461 -0.01420 0.02046
13 -0.00750 -0.03116 0.00289 0.01984 -0.02994 0.01434
14 -0.03818 -0.05006 -0.00453 -0.06686 -0.04053 -0.01240
15 0.01045 0.04657 -0.00364 -0.03499 0.04622 -0.02183
16 -0.00405 0.03958 -0.00028 0.02862 0.01413 0.01626
17 -0.01074 0.05511 0.00302 0.02229 0.06069 0.01636
18 0.00731 -0.05664 -0.00150 -0.04234 -0.01709 -0.02399
19 -0.00024 -0.02069 0.00101 -0.01387 -0.00653 -0.00481
20 -0.00012 0.02986 0.00084 0.03581 0.03093 0.02314
21 0.00134 0.03005 -0.00062 0.02073 0.00935 0.00736
22 0.00399 0.01638 -0.00146 0.00316 0.00204 -0.02769
23 0.06311 0.04050 -0.00033 0.04214 -0.03812 -0.02941
24 -0.01231 -0.02233 0.00783 0.00296 -0.01055 0.02497
25 -0.01113 -0.00045 0.05116 -0.00054 -0.00453 -0.00764
26 0.07456 -0.04893 -0.01040 -0.02408 0.03327 -0.05017
27 0.11482 -0.03000 0.00023 -0.02879 0.03328 0.03117
28 0.00268 -0.00481 -0.11654 0.00399 0.00143 0.01951
29 -0.06447 0.00182 0.01985 -0.01576 -0.00382 0.09778
30 -0.11463 0.04673 -0.00649 0.03788 -0.03445 -0.05364
31 -0.00023 -0.03990 0.00109 -0.01204 0.00160 0.00714
32 -0.07541 -0.05893 -0.00021 0.01906 -0.01964 -0.00915
33 0.00300 0.05794 -0.00423 0.01800 -0.00382 -0.00943
34 -0.03117 0.04008 0.00033 0.01574 -0.07851 0.03278
35 0.03683 -0.03921 -0.00166 -0.01932 0.08869 -0.04825
36 0.02921 -0.05406 -0.00034 -0.02261 0.13063 -0.05349
37 0.03073 0.28824 -0.02167 -0.26175 0.04846 -0.01318
38 0.09551 0.09159 -0.00275 -0.03056 -0.00898 0.00533
39 -0.03881 -0.45627 0.03260 0.42407 -0.07473 0.02469
40 0.05545 -0.06227 0.01113 0.16452 -0.04107 0.02827
41 -0.21430 0.02856 -0.03523 -0.47105 -0.02908 -0.06057
42 -0.10514 0.09647 -0.02460 -0.29212 0.05692 -0.05492
43 -0.01849 0.12552 0.01232 0.12552 0.18033 0.09767
44 0.02887 -0.21667 -0.01597 -0.20240 -0.28288 -0.14723
45 0.02338 -0.18904 -0.01497 -0.18904 -0.26321 -0.14013
46 0.00378 0.01408 0.25040 -0.00796 -0.00706 -0.03134
47 -0.04073 -0.05359 -0.06814 -0.06970 0.02959 0.25057
48 -0.04655 -0.13563 -0.01541 -0.16903 0.07703 0.50620
49 0.01894 -0.01003 0.11037 -0.02222 0.01200 0.03489
50 -0.02197 0.06666 0.26104 0.06260 -0.01961 -0.33777
51 -0.05766 0.03370 0.54830 -0.01893 -0.00238 -0.07681
52 0.00286 0.01730 0.19175 0.01137 -0.00998 -0.10126
53 -0.03693 0.06315 -0.25687 0.09907 -0.03309 -0.32207
54 -0.08907 0.04941 -0.47319 0.08613 -0.03268 -0.14936
55 0.07230 0.02278 0.01285 -0.00193 -0.17203 0.04001
56 -0.30581 -0.21148 -0.00926 0.01247 0.44513 -0.11572
57 -0.16346 -0.03956 -0.00488 0.01827 0.30675 -0.08185
37 38 39 40 41 42
P.Frequency 1269.60 1308.60 1325.41 1378.63 1412.42 1456.01
1 -0.00210 -0.00171 0.00454 -0.00400 -0.01364 0.00015
2 0.00248 -0.00781 0.00480 -0.00452 -0.05861 0.04813
3 0.00391 0.00241 -0.00720 0.00636 0.01930 0.00200
4 -0.00389 0.03320 -0.01299 0.00668 0.04370 -0.00890
5 -0.00261 0.00648 -0.00976 -0.00002 0.01722 -0.01291
6 0.00545 -0.05397 0.02048 -0.01109 -0.07029 0.01407
7 0.01434 -0.07714 0.01706 -0.00961 -0.01360 -0.01098
8 -0.03743 -0.01451 0.07915 -0.06351 -0.04132 -0.11836
9 -0.02455 0.12419 -0.02362 0.01263 0.01909 0.01121
10 0.00819 -0.01184 -0.00237 0.06321 -0.02162 -0.01998
11 0.05489 0.02146 0.01749 -0.00429 0.02402 0.03813
12 -0.01067 0.01935 0.00533 -0.10230 0.03603 0.03401
13 -0.00150 0.02387 0.02433 -0.03349 0.02190 0.01657
14 -0.01577 0.05317 -0.02762 0.06344 -0.00498 0.03496
15 0.00052 -0.03528 -0.03910 0.05553 -0.03464 -0.02473
16 0.07462 0.01569 0.03466 -0.04088 0.01137 0.00570
17 -0.09381 -0.05450 -0.06483 -0.08813 -0.02199 -0.08479
18 -0.11529 -0.02457 -0.05518 0.06008 -0.01904 -0.01328
19 -0.04038 -0.01659 -0.02153 0.00468 -0.00347 -0.00304
20 0.00804 0.01582 0.04283 0.02992 0.01378 0.02758
21 0.06009 0.02489 0.03282 -0.00786 0.00557 0.00493
22 0.03711 0.04645 -0.03329 0.03210 -0.04004 -0.04989
23 0.07877 -0.11006 -0.09978 0.00851 0.00876 0.04566
24 -0.06181 -0.08439 0.05533 -0.05585 0.06952 0.08918
25 -0.00299 -0.00246 0.00163 0.00285 0.00402 0.00467
26 -0.04566 0.06780 0.07129 -0.01266 -0.00086 0.00149
27 0.00762 0.02473 0.00094 -0.00309 -0.01260 -0.00843
28 0.00138 -0.00443 -0.00174 -0.00033 -0.00097 -0.00244
29 0.03439 -0.02111 -0.03576 0.00625 -0.00444 0.01191
30 0.00152 -0.02692 -0.01110 -0.00085 0.00993 0.03903
31 -0.03456 -0.00960 0.00105 -0.02984 0.02308 0.03530
32 -0.00464 -0.00453 -0.02891 0.09264 0.02688 0.02522
33 0.05545 0.01749 -0.00422 0.05618 -0.03661 -0.05680
34 -0.03021 0.04956 0.01434 -0.03156 -0.22986 0.11356
35 0.05969 -0.03164 -0.06460 0.08761 0.62155 -0.29769
36 0.05835 -0.08106 -0.02501 0.05625 0.40564 -0.20346
37 -0.10079 0.07664 -0.13479 -0.10717 0.07226 0.11249
38 0.03390 0.04639 -0.01043 -0.04517 0.04975 0.07137
39 0.16572 -0.12776 0.21450 0.16857 -0.11730 -0.18305
40 -0.06628 0.08903 -0.12935 -0.02069 0.00250 0.02119
41 0.18388 -0.10543 0.39056 0.03168 0.05105 0.03752
42 0.11571 -0.14093 0.21987 0.04542 -0.00033 -0.02564
43 -0.14484 0.01288 0.09768 0.18111 0.03159 0.08829
44 0.18490 -0.03190 -0.16181 -0.27139 -0.04649 -0.12899
45 0.21120 -0.01663 -0.14629 -0.26341 -0.04583 -0.12941
46 0.02519 0.00095 -0.00837 -0.00348 0.00335 0.02786
47 0.02746 0.00403 -0.03459 0.01707 -0.01441 -0.06302
48 0.01997 0.04650 -0.03448 0.03966 -0.02736 -0.21480
49 0.00839 0.01823 0.00483 0.00154 -0.01791 -0.08164
50 -0.11573 0.07846 0.11215 -0.00244 0.00397 -0.10558
51 -0.01773 0.05017 0.03261 0.00312 -0.03151 -0.17726
52 -0.02424 0.00264 0.01548 0.00100 0.02451 0.08660
53 -0.11107 0.06539 0.10415 -0.01116 0.00730 -0.11918
54 -0.05698 0.01697 0.04829 -0.01189 -0.01194 -0.13377
55 -0.08494 -0.11296 0.06573 0.06804 0.03759 0.01561
56 0.13047 0.24330 -0.19839 -0.18578 0.00286 0.09697
57 0.14568 0.19027 -0.11086 -0.13552 -0.05626 -0.01223
43 44 45 46 47 48
P.Frequency 1490.73 1498.65 1508.54 1550.61 1626.98 1639.70
1 0.00046 0.00055 -0.00024 -0.00187 0.00378 -0.00007
2 -0.01642 -0.01036 0.00041 0.00667 -0.02561 -0.00082
3 -0.00163 -0.00147 0.00043 0.00332 -0.00744 0.00008
4 0.00503 0.00143 0.00108 0.01415 -0.00893 -0.00424
5 0.00381 0.00275 -0.00109 -0.00398 0.02853 0.01557
6 -0.00808 -0.00226 -0.00188 -0.02309 0.01590 0.00743
7 -0.00662 -0.00054 -0.00187 -0.05643 0.03878 0.02256
8 0.05875 0.03946 -0.00079 -0.02673 0.07946 -0.08841
9 0.01419 0.00332 0.00291 0.09012 -0.05825 -0.04177
10 0.01077 0.00628 0.00094 0.03114 -0.06546 -0.04718
11 -0.01213 -0.01063 -0.00166 0.06871 -0.02794 0.03755
12 -0.01784 -0.01060 -0.00159 -0.04667 0.10391 0.07791
13 -0.00138 -0.00316 -0.00032 0.03294 0.03606 0.04505
14 -0.00580 -0.00237 0.00682 -0.11506 0.02358 -0.08969
15 0.00201 0.00505 0.00072 -0.05770 -0.05635 -0.07557
16 -0.01678 -0.00715 -0.00368 -0.05356 -0.05829 -0.01484
17 0.01581 0.01304 -0.00433 0.03919 -0.10997 0.06979
18 0.02581 0.01156 0.00484 0.08310 0.08483 0.02651
19 0.00504 0.00230 0.00203 0.01420 0.00471 0.00081
20 -0.00503 -0.00327 0.00171 -0.00028 0.02277 -0.00535
21 -0.00756 -0.00303 -0.00287 -0.02091 -0.00674 -0.00108
22 0.02002 0.01233 -0.00464 0.01069 0.04562 0.03462
23 -0.03690 -0.02299 -0.00894 0.06515 0.08554 -0.06919
24 -0.03360 -0.02379 0.00986 -0.01364 -0.07000 -0.06324
25 0.00046 -0.00989 -0.00117 -0.00212 -0.00209 -0.00040
26 0.03366 0.01510 0.02017 -0.02218 -0.01719 0.00490
27 0.02514 0.01567 -0.00463 -0.00064 0.00365 0.00507
28 0.02741 -0.05055 -0.01031 -0.00208 -0.00008 -0.00149
29 0.04189 0.01629 0.03995 -0.00244 -0.00007 0.01106
30 0.05476 0.03558 -0.03114 -0.00468 -0.00568 0.00661
31 -0.00427 -0.00470 0.00388 0.02714 -0.00795 -0.04278
32 -0.03355 -0.01910 -0.00063 -0.04828 -0.05637 0.12298
33 0.00484 0.00714 -0.00621 -0.04721 0.00999 0.07785
34 -0.02922 -0.01672 -0.00355 0.02445 -0.00811 0.02242
35 0.08576 0.04806 0.00731 -0.02661 0.02458 -0.05104
36 0.05386 0.03026 0.00623 -0.04193 0.01333 -0.03957
37 -0.05100 -0.03186 0.00416 -0.11602 0.08436 0.05966
38 -0.02674 -0.01960 -0.00103 0.04365 0.00798 0.06909
39 0.08176 0.05030 -0.00703 0.19005 -0.13610 -0.09599
40 -0.01642 -0.00631 0.00188 -0.11843 0.01787 -0.03675
41 0.02699 0.00198 -0.00188 0.28501 0.07953 0.13221
42 0.02632 0.00916 -0.00376 0.19911 -0.02203 0.06304
43 0.00369 -0.00177 0.01349 0.04225 0.09089 -0.01567
44 -0.00341 0.00332 -0.01948 -0.05001 -0.13520 0.02097
45 -0.00468 0.00313 -0.02039 -0.06520 -0.13502 0.02590
46 -0.26873 0.55434 0.31240 0.01524 -0.00142 0.01105
47 -0.04603 -0.12963 -0.13284 0.00757 0.00969 -0.00256
48 -0.52410 -0.00670 -0.32882 0.05137 0.03767 -0.03986
49 -0.08629 -0.17118 0.20678 0.01655 0.01523 -0.01297
50 -0.08507 -0.38613 -0.51945 0.01827 0.00914 -0.04851
51 -0.20782 -0.36031 0.39843 0.03841 0.02727 -0.02211
52 -0.02808 0.34739 -0.37033 -0.01000 -0.01618 0.00423
53 -0.54230 0.26505 -0.03859 0.05180 0.02107 -0.04625
54 -0.22333 -0.23264 0.33808 0.03384 0.02149 -0.02642
55 -0.02558 -0.01394 0.00287 -0.06350 -0.04325 0.06133
56 0.01744 -0.00227 0.00311 0.20002 0.03008 -0.16876
57 0.04392 0.01980 -0.00278 0.11892 0.07089 -0.11684
49 50 51 52 53 54
P.Frequency 1755.85 2891.73 3044.81 3117.33 3141.62 3151.37
1 -0.01486 -0.00027 -0.00003 -0.00002 -0.00002 -0.00005
2 0.14060 0.00138 0.00004 0.00010 0.00015 -0.00027
3 0.03123 0.00052 0.00004 0.00005 0.00003 0.00006
4 0.02932 0.03267 0.00007 0.00005 0.00001 0.00012
5 -0.21170 0.05153 -0.00038 -0.00017 -0.00009 -0.00022
6 -0.05852 -0.05063 -0.00012 -0.00010 -0.00002 -0.00022
7 0.00612 -0.00018 0.00015 -0.00005 -0.00015 0.00019
8 0.03197 0.00232 -0.00020 -0.00017 -0.00008 -0.00014
9 -0.00871 0.00047 -0.00019 0.00007 0.00025 -0.00029
10 -0.01343 0.00040 -0.00012 -0.00006 -0.00016 0.00021
11 -0.01240 0.00055 -0.00090 0.00049 0.00297 0.00938
12 0.02093 -0.00060 0.00013 0.00015 0.00040 0.00013
13 0.00762 -0.00066 0.00071 0.00140 0.00071 -0.03580
14 -0.00171 -0.00066 0.00100 0.00178 0.00074 -0.04687
15 -0.01204 0.00097 -0.00103 -0.00204 -0.00116 0.05348
16 -0.00863 -0.00028 -0.00037 -0.00014 0.00018 -0.00130
17 -0.00296 0.00002 0.00093 -0.00008 -0.00058 0.00235
18 0.01288 0.00041 0.00084 -0.00008 -0.00021 0.00207
19 0.00229 0.00005 0.00014 0.00005 0.00008 0.00023
20 -0.00023 -0.00021 -0.00046 -0.00033 0.00065 -0.00066
21 -0.00328 -0.00009 -0.00059 0.00004 -0.00004 -0.00034
22 0.01052 0.00039 -0.00040 0.00023 -0.00007 -0.00019
23 0.00356 -0.00017 -0.00199 -0.00146 -0.00013 0.00059
24 -0.01725 -0.00061 0.00002 -0.00016 -0.00017 0.00032
25 -0.00035 -0.00009 -0.00010 -0.00000 -0.00039 0.00004
26 -0.00282 -0.00014 0.00212 0.00087 -0.00019 -0.00004
27 0.00088 0.00001 0.00212 0.00094 0.00008 -0.00002
28 -0.00012 0.00007 0.02525 -0.05656 0.06577 -0.00018
29 0.00046 0.00007 0.00345 0.05955 0.05142 0.00318
30 0.00018 0.00024 0.04463 -0.02212 -0.03423 -0.00035
31 -0.00895 -0.00118 -0.00001 -0.00001 -0.00121 0.00733
32 0.00541 -0.00257 0.00060 -0.00006 -0.00206 0.01012
33 0.01503 0.00175 0.00012 -0.00003 0.00184 -0.01111
34 -0.08925 -0.38666 0.00154 0.00026 0.00033 0.00156
35 0.07110 -0.63942 0.00286 0.00068 0.00038 0.00429
36 0.15055 0.59796 -0.00223 -0.00044 -0.00048 -0.00235
37 0.01783 -0.00088 -0.00019 0.00026 0.00173 0.00415
38 -0.00992 -0.00818 0.00954 -0.00340 -0.03177 -0.12751
39 -0.02586 0.00104 0.00064 -0.00072 -0.00410 -0.01329
40 0.00577 0.00407 -0.00804 -0.01530 -0.00732 0.41688
41 0.00114 0.00529 -0.01060 -0.01943 -0.00923 0.54688
42 -0.01011 -0.00653 0.01214 0.02261 0.01092 -0.62187
43 0.00254 -0.00012 -0.00030 0.00007 -0.00124 0.00547
44 -0.00135 0.00176 -0.00199 -0.00055 0.00018 -0.00011
45 -0.00542 -0.00049 0.00050 0.00023 0.00158 -0.00822
46 0.00095 0.00019 -0.07738 -0.14896 -0.12812 -0.00896
47 0.00168 -0.00209 -0.36566 -0.57467 -0.59150 -0.03828
48 0.00046 -0.00014 0.09889 0.15213 0.15957 0.00911
49 -0.00110 0.00212 0.34164 0.48334 -0.65223 0.01054
50 0.00187 0.00138 0.01661 0.05102 -0.03907 0.00085
51 -0.00123 -0.00155 -0.13655 -0.21834 0.27042 -0.00504
52 0.00179 -0.00080 -0.55883 0.33597 0.00221 0.00026
53 0.00183 0.00202 0.29240 -0.17701 0.01892 -0.00048
54 -0.00042 -0.00244 -0.52648 0.31796 -0.01987 0.00003
55 -0.00088 0.01532 0.00024 0.00046 0.01488 -0.08064
56 -0.01833 0.01460 -0.00011 0.00040 0.02108 -0.11293
57 0.00019 -0.02364 -0.00047 -0.00054 -0.02278 0.12214
55 56 57
P.Frequency 3183.16 3211.83 3813.87
1 -0.00008 0.00006 0.00005
2 0.00037 0.00059 -0.00044
3 0.00015 -0.00007 -0.00011
4 0.00112 -0.00021 -0.00003
5 0.00165 -0.00120 0.00017
6 -0.00173 0.00026 0.00004
7 0.00051 0.00078 0.00038
8 -0.00154 0.00108 -0.00005
9 -0.00096 -0.00117 -0.00065
10 0.00118 0.00353 -0.00038
11 -0.02367 -0.07787 0.00007
12 -0.00315 -0.00981 0.00060
13 0.00474 -0.00776 0.00070
14 0.00705 -0.00754 0.00061
15 -0.00702 0.01178 -0.00098
16 0.00016 -0.00042 -0.00104
17 -0.00014 0.00050 -0.00127
18 -0.00029 0.00070 0.00148
19 -0.00035 -0.00031 -0.02330
20 -0.00024 -0.00049 -0.04310
21 0.00054 0.00050 0.03453
22 -0.00073 0.00028 0.00032
23 0.00218 -0.00057 0.00022
24 0.00147 -0.00040 -0.00043
25 -0.00005 -0.00000 -0.00001
26 -0.00022 0.00081 -0.00004
27 -0.00019 -0.00005 0.00006
28 0.00281 0.00095 0.00008
29 0.00177 0.00193 0.00005
30 -0.00151 -0.00122 0.00014
31 0.03411 -0.00888 -0.00032
32 0.04651 -0.01271 0.00037
33 -0.05155 0.01339 0.00054
34 -0.01426 0.00076 0.00059
35 -0.02143 0.00134 0.00138
36 0.02235 -0.00118 -0.00113
37 -0.01036 -0.03596 0.00065
38 0.27095 0.89787 -0.00936
39 0.03102 0.10467 -0.00148
40 -0.06498 0.07807 -0.00285
41 -0.08650 0.09854 -0.00262
42 0.09675 -0.11666 0.00479
43 0.00138 0.00299 0.37322
44 0.00654 0.00555 0.69966
45 -0.00274 -0.00496 -0.55327
46 -0.00414 -0.00436 -0.00045
47 -0.02085 -0.01900 -0.00139
48 0.00506 0.00384 0.00001
49 -0.03047 -0.01424 -0.00015
50 -0.00062 0.00062 -0.00134
51 0.01281 0.00620 -0.00008
52 0.00252 0.00690 -0.00125
53 0.00091 -0.00250 -0.00009
54 0.00124 0.00613 -0.00100
55 -0.39476 0.10941 0.00268
56 -0.55012 0.15061 0.00343
57 0.59627 -0.16506 -0.00399
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -33.075 || 0.192 -0.249 0.160
2 -0.000 || 0.003 -0.016 0.076
3 -0.000 || -0.088 -0.152 -0.016
4 -0.000 || -0.129 0.076 -0.044
5 0.000 || 0.039 0.072 -0.034
6 0.000 || 0.016 0.222 -0.117
7 0.000 || 0.094 0.024 0.055
8 102.973 || 0.225 -0.012 0.157
9 136.999 || -0.057 -0.017 -0.155
10 176.818 || 0.353 0.001 -0.225
11 192.332 || 0.272 -0.083 0.259
12 261.847 || 0.280 -0.084 0.291
13 277.722 || -0.392 -0.109 0.200
14 334.310 || 0.405 -0.222 0.032
15 349.517 || -0.468 -0.256 -0.645
16 366.892 || 1.077 -0.055 0.638
17 388.388 || -0.402 0.270 0.187
18 432.467 || -0.001 -0.125 -0.269
19 485.586 || 0.138 0.044 0.271
20 590.249 || 0.344 0.202 0.139
21 614.405 || -0.244 0.432 -0.097
22 664.902 || -0.424 -0.154 0.606
23 736.771 || -0.046 0.185 -0.018
24 767.725 || -0.478 0.464 0.569
25 799.359 || -0.191 0.334 0.356
26 822.175 || 0.781 0.030 0.483
27 912.601 || 0.612 -0.117 0.183
28 946.874 || -0.523 0.221 1.340
29 961.402 || 0.017 -0.020 0.116
30 1028.783 || 0.149 -0.017 0.101
31 1063.303 || 0.164 0.869 0.526
32 1121.290 || -0.904 -0.174 1.072
33 1172.836 || -0.081 0.318 -0.012
34 1185.395 || 0.427 0.180 -0.382
35 1192.646 || 0.037 -0.820 -0.201
36 1211.464 || 0.649 -0.379 -0.988
37 1269.598 || 0.288 0.613 -0.147
38 1308.597 || 0.890 -1.898 -1.785
39 1325.408 || 0.807 -1.991 -1.541
40 1378.634 || -0.144 0.329 0.140
41 1412.422 || 0.386 0.364 -0.577
42 1456.015 || 0.635 0.391 -0.906
43 1490.734 || -0.302 -0.042 -0.030
44 1498.651 || 0.248 0.067 0.169
45 1508.535 || 0.223 -0.821 -0.227
46 1550.607 || -0.300 1.271 0.566
47 1626.976 || -0.447 1.505 0.943
48 1639.697 || 0.600 0.008 -0.817
49 1755.854 || 0.802 -2.222 -1.440
50 2891.728 || 0.705 0.531 -1.140
51 3044.814 || -0.371 -0.763 -0.648
52 3117.325 || -0.462 0.839 -0.158
53 3141.622 || 0.435 0.340 -0.172
54 3151.375 || -0.140 0.020 0.171
55 3183.155 || -0.092 -0.024 0.152
56 3211.830 || -0.095 0.386 0.128
57 3813.865 || 0.946 -0.040 -1.456
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -33.075 || 0.005398 0.125 5.263 1.284
2 -0.000 || 0.000263 0.006 0.256 0.063
3 -0.000 || 0.001352 0.031 1.318 0.321
4 -0.000 || 0.001055 0.024 1.028 0.251
5 0.000 || 0.000342 0.008 0.334 0.081
6 0.000 || 0.002744 0.063 2.675 0.653
7 0.000 || 0.000539 0.012 0.525 0.128
8 102.973 || 0.003270 0.075 3.188 0.778
9 136.999 || 0.001201 0.028 1.171 0.286
10 176.818 || 0.007576 0.175 7.386 1.802
11 192.332 || 0.006414 0.148 6.253 1.526
12 261.847 || 0.007388 0.170 7.202 1.757
13 277.722 || 0.008892 0.205 8.668 2.115
14 334.310 || 0.009284 0.214 9.050 2.208
15 349.517 || 0.030357 0.700 29.593 7.220
16 366.892 || 0.068066 1.570 66.354 16.189
17 388.388 || 0.011684 0.270 11.390 2.779
18 432.467 || 0.003823 0.088 3.727 0.909
19 485.586 || 0.004097 0.095 3.994 0.974
20 590.249 || 0.007730 0.178 7.535 1.839
21 614.405 || 0.011100 0.256 10.821 2.640
22 664.902 || 0.024754 0.571 24.131 5.888
23 736.771 || 0.001588 0.037 1.548 0.378
24 767.725 || 0.033241 0.767 32.405 7.906
25 799.359 || 0.011936 0.275 11.635 2.839
26 822.175 || 0.036568 0.844 35.649 8.698
27 912.601 || 0.018297 0.422 17.837 4.352
28 946.874 || 0.091811 2.118 89.502 21.837
29 961.402 || 0.000613 0.014 0.597 0.146
30 1028.783 || 0.001416 0.033 1.381 0.337
31 1063.303 || 0.045912 1.059 44.757 10.920
32 1121.290 || 0.086558 1.997 84.381 20.587
33 1172.836 || 0.004675 0.108 4.558 1.112
34 1185.395 || 0.015662 0.361 15.269 3.725
35 1192.646 || 0.030971 0.715 30.192 7.366
36 1211.464 || 0.066833 1.542 65.152 15.896
37 1269.598 || 0.020810 0.480 20.287 4.950
38 1308.597 || 0.328544 7.580 320.281 78.143
39 1325.408 || 0.302941 6.989 295.322 72.053
40 1378.634 || 0.006444 0.149 6.282 1.533
41 1412.422 || 0.026628 0.614 25.958 6.333
42 1456.015 || 0.059709 1.378 58.208 14.202
43 1490.734 || 0.004070 0.094 3.967 0.968
44 1498.651 || 0.004095 0.094 3.992 0.974
45 1508.535 || 0.033590 0.775 32.745 7.989
46 1550.607 || 0.087827 2.026 85.618 20.889
47 1626.976 || 0.145353 3.353 141.698 34.572
48 1639.697 || 0.044497 1.027 43.378 10.584
49 1755.854 || 0.331865 7.656 323.519 78.933
50 2891.728 || 0.090102 2.079 87.836 21.431
51 3044.814 || 0.049426 1.140 48.183 11.756
52 3117.325 || 0.040823 0.942 39.796 9.710
53 3141.622 || 0.014486 0.334 14.121 3.445
54 3151.375 || 0.002133 0.049 2.080 0.507
55 3183.155 || 0.001392 0.032 1.357 0.331
56 3211.830 || 0.007552 0.174 7.362 1.796
57 3813.865 || 0.130807 3.018 127.517 31.112
----------------------------------------------------------------------------
===============================================================================
Negative Nuclear Hessian Mode 1 Eigenvalue = -33.07 cm**(-1)
-------------------------------------------------------------------------------
Raw step length: 0.312 angstroms ; The Raw step for this mode is:
1 O 8.0000 -0.01990834 -0.01012438 -0.00388781
2 C 6.0000 -0.00716409 -0.00842539 -0.00602158
3 C 6.0000 0.00057079 -0.00078072 -0.00487638
4 C 6.0000 -0.00716509 0.00093253 -0.00846188
5 C 6.0000 -0.00043725 0.00412400 -0.00598017
6 C 6.0000 0.01570449 0.00443075 0.00190380
7 O 8.0000 0.02180008 -0.00104812 0.01181566
8 C 6.0000 0.02430212 0.00265208 0.00508268
9 O 8.0000 0.05929662 0.00119699 0.01037679
10 C 6.0000 -0.09187007 0.01053453 -0.00375375
11 C 6.0000 0.01556898 -0.00196147 0.00089638
12 H 1.0000 -0.00085081 -0.01457346 -0.00808882
13 H 1.0000 -0.01945652 0.00082158 -0.01166241
14 H 1.0000 -0.00630765 0.00657940 -0.00749605
15 H 1.0000 0.02195092 -0.00601331 0.00561655
16 H 1.0000 -0.06581786 0.00882243 0.01426820
17 H 1.0000 -0.14458195 0.01036190 -0.12286740
18 H 1.0000 -0.17751835 0.01979724 0.08879006
19 H 1.0000 0.02265606 -0.00448075 0.00348659
Geometry after 100.0% step for mode 1; Step length = 0.312 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.335
1 O 8.0000 -1.35982365 2.72679156 2.50388059
2 C 6.0000 -1.23143368 1.54816763 2.25372983
3 C 6.0000 -0.52136844 1.00351067 1.08378382
4 C 6.0000 0.07810336 1.84226924 0.14021090
5 C 6.0000 0.74051737 1.28464831 -0.93418409
6 C 6.0000 0.82662868 -0.10147929 -1.09653607
7 O 8.0000 1.52981860 -0.65200355 -2.12946892
8 C 6.0000 0.20475899 -0.95505847 -0.16940920
9 O 8.0000 0.23774845 -2.31954649 -0.19173966
10 C 6.0000 0.16033047 -3.03076529 -1.44141033
11 C 6.0000 -0.45262469 -0.37831132 0.91177264
12 H 1.0000 -1.66375931 0.78163685 2.92796857
13 H 1.0000 0.01853393 2.91295329 0.26994855
14 H 1.0000 1.22428201 1.92110230 -1.66623954
15 H 1.0000 1.89441949 0.05004847 -2.67703446
16 H 1.0000 -0.05048355 -4.06039959 -1.16311211
17 H 1.0000 1.09909563 -2.97867186 -2.00032319
18 H 1.0000 -0.66222370 -2.64868940 -2.06143480
19 H 1.0000 -0.91724436 -1.04391762 1.62797881
Geometry after -100.0% step for mode 1; Step length = 0.312 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.335
1 O 8.0000 -1.32000697 2.74704033 2.51165621
2 C 6.0000 -1.21710551 1.56501842 2.26577300
3 C 6.0000 -0.52251001 1.00507211 1.09353657
4 C 6.0000 0.09243355 1.84040418 0.15713466
5 C 6.0000 0.74139188 1.27640031 -0.92222374
6 C 6.0000 0.79521970 -0.11034079 -1.10034367
7 O 8.0000 1.48621844 -0.64990730 -2.15310024
8 C 6.0000 0.15615476 -0.96036263 -0.17957457
9 O 8.0000 0.11915520 -2.32194047 -0.21249325
10 C 6.0000 0.34407061 -3.05183435 -1.43390283
11 C 6.0000 -0.48376266 -0.37438838 0.90997989
12 H 1.0000 -1.66205770 0.81078377 2.94414622
13 H 1.0000 0.05744697 2.91131012 0.29327336
14 H 1.0000 1.23689730 1.90794350 -1.65124745
15 H 1.0000 1.85051765 0.06207509 -2.68826757
16 H 1.0000 0.08115217 -4.07804444 -1.19164850
17 H 1.0000 1.38825952 -2.99939566 -1.75458839
18 H 1.0000 -0.30718700 -2.68828388 -2.23901492
19 H 1.0000 -0.96255648 -1.03495611 1.62100563
Geometry after 50.0% step for mode 1; Step length = 0.156 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.168
1 O 8.0000 -1.34986948 2.73185375 2.50582449
2 C 6.0000 -1.22785164 1.55238033 2.25674062
3 C 6.0000 -0.52165383 1.00390103 1.08622201
4 C 6.0000 0.08168591 1.84180297 0.14444184
5 C 6.0000 0.74073600 1.28258631 -0.93119400
6 C 6.0000 0.81877644 -0.10369467 -1.09748797
7 O 8.0000 1.51891856 -0.65147949 -2.13537675
8 C 6.0000 0.19260793 -0.95638451 -0.17195054
9 O 8.0000 0.20810014 -2.32014498 -0.19692806
10 C 6.0000 0.20626550 -3.03603255 -1.43953345
11 C 6.0000 -0.46040919 -0.37733058 0.91132445
12 H 1.0000 -1.66333390 0.78892358 2.93201298
13 H 1.0000 0.02826219 2.91254250 0.27577975
14 H 1.0000 1.22743583 1.91781260 -1.66249152
15 H 1.0000 1.88344403 0.05305512 -2.67984274
16 H 1.0000 -0.01757462 -4.06481080 -1.17024620
17 H 1.0000 1.17138660 -2.98385281 -1.93888949
18 H 1.0000 -0.57346452 -2.65858802 -2.10582983
19 H 1.0000 -0.92857239 -1.04167724 1.62623552
Geometry after -50.0% step for mode 1; Step length = 0.156 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.168
1 O 8.0000 -1.32996114 2.74197814 2.50971231
2 C 6.0000 -1.22068756 1.56080572 2.26276221
3 C 6.0000 -0.52222461 1.00468175 1.09109838
4 C 6.0000 0.08885100 1.84087044 0.15290372
5 C 6.0000 0.74117325 1.27846231 -0.92521383
6 C 6.0000 0.80307195 -0.10812542 -1.09939177
7 O 8.0000 1.49711848 -0.65043136 -2.14719241
8 C 6.0000 0.16830582 -0.95903659 -0.17703323
9 O 8.0000 0.14880351 -2.32134197 -0.20730485
10 C 6.0000 0.29813557 -3.04656709 -1.43577971
11 C 6.0000 -0.47597817 -0.37536912 0.91042808
12 H 1.0000 -1.66248310 0.80349704 2.94010181
13 H 1.0000 0.04771871 2.91172091 0.28744216
14 H 1.0000 1.23374347 1.91123320 -1.65499547
15 H 1.0000 1.86149311 0.05906843 -2.68545929
16 H 1.0000 0.04824324 -4.07363323 -1.18451440
17 H 1.0000 1.31596855 -2.99421471 -1.81602209
18 H 1.0000 -0.39594618 -2.67838526 -2.19461989
19 H 1.0000 -0.95122845 -1.03719649 1.62274893
Geometry after 59.6% step for mode 1; Step length = 0.186 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.200
1 O 8.0000 -1.35178455 2.73087984 2.50545051
2 C 6.0000 -1.22854079 1.55156985 2.25616138
3 C 6.0000 -0.52159892 1.00382593 1.08575293
4 C 6.0000 0.08099666 1.84189268 0.14362786
5 C 6.0000 0.74069394 1.28298302 -0.93176926
6 C 6.0000 0.82028712 -0.10326845 -1.09730484
7 O 8.0000 1.52101561 -0.65158031 -2.13424015
8 C 6.0000 0.19494566 -0.95612939 -0.17146162
9 O 8.0000 0.21380414 -2.32002984 -0.19592987
10 C 6.0000 0.19742812 -3.03501919 -1.43989454
11 C 6.0000 -0.45891154 -0.37751927 0.91141068
12 H 1.0000 -1.66341575 0.78752169 2.93123488
13 H 1.0000 0.02639058 2.91262153 0.27465789
14 H 1.0000 1.22682907 1.91844550 -1.66321259
15 H 1.0000 1.88555558 0.05247668 -2.67930246
16 H 1.0000 -0.02390593 -4.06396213 -1.16887368
17 H 1.0000 1.15747862 -2.98285605 -1.95070865
18 H 1.0000 -0.59054080 -2.65668364 -2.09728872
19 H 1.0000 -0.92639301 -1.04210826 1.62657091
Geometry after -59.6% step for mode 1; Step length = 0.186 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.200
1 O 8.0000 -1.32804607 2.74295205 2.51008629
2 C 6.0000 -1.21999841 1.56161620 2.26334145
3 C 6.0000 -0.52227952 1.00475685 1.09156746
4 C 6.0000 0.08954024 1.84078074 0.15371770
5 C 6.0000 0.74121532 1.27806561 -0.92463857
6 C 6.0000 0.80156126 -0.10855163 -1.09957491
7 O 8.0000 1.49502143 -0.65033054 -2.14832901
8 C 6.0000 0.16596809 -0.95929171 -0.17752215
9 O 8.0000 0.14309951 -2.32145712 -0.20830304
10 C 6.0000 0.30697296 -3.04758045 -1.43541862
11 C 6.0000 -0.47747582 -0.37518044 0.91034185
12 H 1.0000 -1.66240126 0.80489893 2.94087991
13 H 1.0000 0.04959032 2.91164188 0.28856402
14 H 1.0000 1.23435023 1.91060030 -1.65427439
15 H 1.0000 1.85938155 0.05964688 -2.68599957
16 H 1.0000 0.05457455 -4.07448190 -1.18588692
17 H 1.0000 1.32987652 -2.99521147 -1.80420294
18 H 1.0000 -0.37886990 -2.68028965 -2.20316100
19 H 1.0000 -0.95340784 -1.03676546 1.62241354
Geometry after 29.8% step for mode 1; Step length = 0.093 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.100
1 O 8.0000 -1.34584993 2.73389789 2.50660945
2 C 6.0000 -1.22640519 1.55408144 2.25795640
3 C 6.0000 -0.52176907 1.00405866 1.08720656
4 C 6.0000 0.08313256 1.84161469 0.14615032
5 C 6.0000 0.74082428 1.28175366 -0.92998659
6 C 6.0000 0.81560566 -0.10458925 -1.09787235
7 O 8.0000 1.51451706 -0.65126787 -2.13776237
8 C 6.0000 0.18770127 -0.95691997 -0.17297675
9 O 8.0000 0.19612798 -2.32038666 -0.19902316
10 C 6.0000 0.22481433 -3.03815950 -1.43877556
11 C 6.0000 -0.46355261 -0.37693456 0.91114347
12 H 1.0000 -1.66316212 0.79186600 2.93364614
13 H 1.0000 0.03219052 2.91237662 0.27813442
14 H 1.0000 1.22870936 1.91648420 -1.66097804
15 H 1.0000 1.87901208 0.05426923 -2.68097674
16 H 1.0000 -0.00428581 -4.06659207 -1.17312699
17 H 1.0000 1.20057810 -2.98594491 -1.91408222
18 H 1.0000 -0.53762307 -2.66258514 -2.12375679
19 H 1.0000 -0.93314672 -1.04077256 1.62553156
Geometry after -29.8% step for mode 1; Step length = 0.093 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.100
1 O 8.0000 -1.33398069 2.73993399 2.50892735
2 C 6.0000 -1.22213400 1.55910461 2.26154643
3 C 6.0000 -0.52210937 1.00452412 1.09011383
4 C 6.0000 0.08740435 1.84105872 0.15119524
5 C 6.0000 0.74108497 1.27929496 -0.92642124
6 C 6.0000 0.80624273 -0.10723084 -1.09900739
7 O 8.0000 1.50151998 -0.65064298 -2.14480679
8 C 6.0000 0.17321248 -0.95850113 -0.17600702
9 O 8.0000 0.16077567 -2.32110030 -0.20520975
10 C 6.0000 0.27958675 -3.04444013 -1.43653760
11 C 6.0000 -0.47283475 -0.37576514 0.91060906
12 H 1.0000 -1.66265488 0.80055462 2.93846865
13 H 1.0000 0.04379039 2.91188679 0.28508748
14 H 1.0000 1.23246994 1.91256160 -1.65650894
15 H 1.0000 1.86592506 0.05785433 -2.68432530
16 H 1.0000 0.03495443 -4.07185196 -1.18163361
17 H 1.0000 1.28677705 -2.99212262 -1.84082936
18 H 1.0000 -0.43178762 -2.67438814 -2.17669293
19 H 1.0000 -0.94665413 -1.03810116 1.62345288
vib:animation F
Task times cpu: 3797.6s wall: 4432.1s
NWChem Input Module
-------------------
NWChem DFT Module
-----------------
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
O 6-311++G(2d,2p) 11 29 5s4p2d
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
solvent parameters
solvname_short: h2o
solvname_long: water
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 2.096
3 6.000 1.635
4 6.000 1.635
5 6.000 1.635
6 6.000 1.635
7 8.000 1.576
8 6.000 1.635
9 8.000 1.576
10 6.000 2.096
11 6.000 1.635
12 1.000 1.172
13 1.000 1.172
14 1.000 1.172
15 1.000 1.172
16 1.000 1.172
17 1.000 1.172
18 1.000 1.172
19 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -2.53207279 5.17202119 4.73899512 1.576
2 -2.31353408 2.94153429 4.27031098 2.096
3 -0.98632211 1.89783554 2.05726946 1.635
4 0.16113401 3.47962183 0.28095081 1.635
5 1.40020122 2.41984007 -1.75405106 1.635
6 1.53242452 -0.20014096 -2.07575037 1.635
7 2.84974179 -1.23012738 -4.04644112 1.576
8 0.34101405 -1.80981052 -0.32974185 1.635
9 0.33722505 -4.38556926 -0.38194472 1.576
10 0.47658991 -5.74722331 -2.71677700 2.096
11 -0.88475776 -0.71119810 1.72130655 1.635
12 -3.14244141 1.50461931 5.54834397 1.172
13 0.07179154 5.50313097 0.53216754 1.172
14 2.32547725 3.61792368 -3.13457069 1.172
15 3.53845252 0.10594140 -5.06947534 1.172
16 0.02897764 -7.68971459 -2.22492616 1.172
17 2.35020983 -5.64845478 -3.54787701 1.172
18 -0.91596030 -5.04270856 -4.06333580 1.172
19 -1.77615426 -1.96425085 3.06984517 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 66, 0 ) 0
2 ( 75, 0 ) 0
3 ( 18, 0 ) 0
4 ( 43, 0 ) 0
5 ( 46, 0 ) 0
6 ( 31, 0 ) 0
7 ( 59, 0 ) 0
8 ( 32, 0 ) 0
9 ( 43, 0 ) 0
10 ( 88, 0 ) 0
11 ( 36, 0 ) 0
12 ( 33, 0 ) 0
13 ( 65, 0 ) 0
14 ( 69, 0 ) 0
15 ( 63, 0 ) 0
16 ( 32, 0 ) 0
17 ( 29, 0 ) 0
18 ( 31, 0 ) 0
19 ( 66, 0 ) 0
number of -cosmo- surface points = 925
molecular surface = 178.033 angstrom**2
molecular volume = 99.735 angstrom**3
G(cav/disp) = 1.750 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 80
Alpha electrons : 40
Beta electrons : 40
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: 399
number of shells: 169
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 20.0 434
C 0.70 49 19.0 434
H 0.35 45 19.0 434
Grid pruning is: on
Number of quadrature shells: 899
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.29820E-07
Largest S eigenvalue : 8.45579E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
6.30D-07 1.61D-06 3.55D-06 6.04D-06 8.46D-06
Loading old vectors from job with title :
swnc: ovc theory=dft xc=b3lyp formula=H8C8O3 charge=0 mult=1
Time after variat. SCF: 6367.1
Time prior to 1st pass: 6367.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.70 45696828
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -535.4914159160 -1.12D+03 4.18D-08 4.38D-09 6372.1
d= 0,ls=0.0,diis 2 -535.4914159160 3.37D-11 2.93D-08 4.74D-09 6377.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 45.69 45693092
Stack Space remaining (MW): 45.87 45872572
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -535.5113079322 -1.99D-02 1.48D-03 1.34D-02 6384.4
d= 0,ls=0.0,diis 2 -535.5145853901 -3.28D-03 2.77D-04 1.72D-02 6392.3
d= 0,ls=0.0,diis 3 -535.5160591043 -1.47D-03 1.38D-04 2.41D-03 6399.7
d= 0,ls=0.0,diis 4 -535.5162614285 -2.02D-04 3.74D-05 2.21D-04 6407.5
d= 0,ls=0.0,diis 5 -535.5162792543 -1.78D-05 1.82D-05 7.67D-05 6414.9
d= 0,ls=0.0,diis 6 -535.5162880716 -8.82D-06 5.10D-06 2.78D-06 6422.8
d= 0,ls=0.0,diis 7 -535.5162883543 -2.83D-07 1.13D-06 5.16D-07 6430.2
Total DFT energy = -535.516288354268
One electron energy = -1881.317730655344
Coulomb energy = 836.610981467906
Exchange-Corr. energy = -72.248007967790
Nuclear repulsion energy = 581.389394294554
Numeric. integr. density = 79.999990119387
Total iterative time = 63.1s
COSMO solvation results
-----------------------
gas phase energy = -535.4914159160
sol phase energy = -535.5162883543
(electrostatic) solvation energy = 0.0248724383 ( 15.61 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 11 Occ=2.000000D+00 E=-1.018949D+01
MO Center= 6.8D-01, 1.3D+00, -8.4D-01, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.540386 5 C s 118 0.432852 5 C s
88 -0.165045 4 C s
Vector 12 Occ=2.000000D+00 E=-1.087424D+00
MO Center= 9.0D-01, -1.1D+00, -1.3D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.383912 7 O s 238 0.316386 9 O s
184 0.260973 7 O s 242 0.193543 9 O s
Vector 13 Occ=2.000000D+00 E=-1.068147D+00
MO Center= 7.0D-01, -1.4D+00, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 0.392413 9 O s 180 -0.332149 7 O s
242 0.285606 9 O s 184 -0.257636 7 O s
155 -0.163342 6 C s 213 0.163939 8 C s
Vector 14 Occ=2.000000D+00 E=-1.066892D+00
MO Center= -1.3D+00, 2.4D+00, 2.4D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.483019 1 O s 10 0.324035 1 O s
35 0.208304 2 C s 2 -0.165508 1 O s
Vector 15 Occ=2.000000D+00 E=-8.747516D-01
MO Center= 4.8D-02, 4.4D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.231391 3 C s 296 0.221153 11 C s
93 0.210529 4 C s 122 0.187032 5 C s
209 0.171858 8 C s 151 0.166339 6 C s
Vector 16 Occ=2.000000D+00 E=-7.778977D-01
MO Center= 5.3D-02, -3.0D-01, -4.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.272261 8 C s 93 -0.208152 4 C s
64 -0.204503 3 C s 267 -0.179657 10 C s
151 0.162310 6 C s
Vector 17 Occ=2.000000D+00 E=-7.737804D-01
MO Center= 1.2D-01, 4.9D-01, 3.8D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.286906 5 C s 296 -0.234090 11 C s
151 0.191045 6 C s 64 -0.183684 3 C s
Vector 18 Occ=2.000000D+00 E=-7.062937D-01
MO Center= 2.9D-01, -1.5D+00, -8.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.328622 10 C s 93 -0.178250 4 C s
151 0.152988 6 C s
Vector 19 Occ=2.000000D+00 E=-6.644590D-01
MO Center= -9.2D-02, 6.4D-02, 2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.242867 2 C s 296 -0.215196 11 C s
151 0.192244 6 C s
Vector 20 Occ=2.000000D+00 E=-6.394671D-01
MO Center= 1.4D-01, 6.9D-01, -8.5D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.213814 5 C s 93 0.208710 4 C s
35 -0.164854 2 C s
Vector 21 Occ=2.000000D+00 E=-5.805525D-01
MO Center= -1.7D-01, -2.2D-01, 2.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.209373 2 C s 209 0.165775 8 C s
Vector 22 Occ=2.000000D+00 E=-5.635470D-01
MO Center= 7.0D-01, -6.2D-02, -9.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.202983 7 O pz
Vector 23 Occ=2.000000D+00 E=-5.337431D-01
MO Center= -2.0D-01, 2.0D-01, 3.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.139539 2 C pz
Vector 24 Occ=2.000000D+00 E=-5.094590D-01
MO Center= -8.5D-02, -4.0D-01, 1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.168294 9 O py
Vector 25 Occ=2.000000D+00 E=-4.901798D-01
MO Center= -1.1D-01, 5.5D-01, 2.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.180632 3 C s 130 -0.154885 5 C s
Vector 26 Occ=2.000000D+00 E=-4.793090D-01
MO Center= 3.3D-01, -2.1D+00, -8.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.191821 9 O px 268 0.178111 10 C px
243 0.168959 9 O px
Vector 27 Occ=2.000000D+00 E=-4.671216D-01
MO Center= -7.9D-01, 1.7D+00, 1.5D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.241727 1 O py 37 -0.197608 2 C py
10 0.194388 1 O s 12 0.174798 1 O py
4 0.172647 1 O py
Vector 28 Occ=2.000000D+00 E=-4.471973D-01
MO Center= 4.6D-02, -7.9D-01, -1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.128300 10 C py 391 0.127584 19 H s
241 -0.116457 9 O pz
Vector 29 Occ=2.000000D+00 E=-4.407663D-01
MO Center= 2.5D-01, 4.9D-01, -2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.150763 5 C pz
Vector 30 Occ=2.000000D+00 E=-4.318606D-01
MO Center= 2.4D-03, 1.6D-01, -8.3D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.137587 7 O px 7 0.136732 1 O px
Vector 31 Occ=2.000000D+00 E=-4.229003D-01
MO Center= -2.3D-01, 5.6D-02, 4.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.137430 1 O px 182 -0.133287 7 O py
269 0.123949 10 C py
Vector 32 Occ=2.000000D+00 E=-4.161092D-01
MO Center= 1.3D-01, 2.4D-01, -1.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.181640 7 O px 7 0.166586 1 O px
185 -0.164249 7 O px
Vector 33 Occ=2.000000D+00 E=-3.901360D-01
MO Center= 5.5D-01, 2.0D-01, -6.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.227992 7 O py 186 0.190647 7 O py
178 0.158661 7 O py
Vector 34 Occ=2.000000D+00 E=-3.822958D-01
MO Center= 3.5D-02, -1.8D-01, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.166993 4 C py
Vector 35 Occ=2.000000D+00 E=-3.681546D-01
MO Center= 2.9D-01, -6.0D-01, -4.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.164223 7 O px 185 0.155585 7 O px
Vector 36 Occ=2.000000D+00 E=-3.437661D-01
MO Center= 1.4D-01, -5.6D-01, -2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.168302 9 O pz 245 0.160582 9 O pz
Vector 37 Occ=2.000000D+00 E=-3.263403D-01
MO Center= 2.4D-01, -1.2D+00, -4.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.249564 9 O px 243 0.241310 9 O px
235 0.172291 9 O px
Vector 38 Occ=2.000000D+00 E=-2.803594D-01
MO Center= -1.2D+00, 2.1D+00, 2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.307794 1 O pz 13 0.298862 1 O pz
5 0.213878 1 O pz 7 -0.190785 1 O px
11 -0.185158 1 O px
Vector 39 Occ=2.000000D+00 E=-2.629491D-01
MO Center= 1.5D-01, 4.8D-01, -3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.192855 5 C px 297 -0.173893 11 C px
127 0.171713 5 C px 301 -0.153402 11 C px
Vector 40 Occ=2.000000D+00 E=-2.350224D-01
MO Center= 2.5D-01, -3.2D-01, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
239 0.202511 9 O px 243 0.203271 9 O px
214 -0.170677 8 C px 210 -0.166519 8 C px
Vector 41 Occ=0.000000D+00 E=-7.498102D-02
MO Center= -6.0D-01, 1.2D+00, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.314484 2 C px 36 0.223322 2 C px
11 -0.209197 1 O px 42 0.192317 2 C pz
102 -0.192221 4 C px 156 0.192523 6 C px
7 -0.182540 1 O px 15 -0.167035 1 O px
73 0.162099 3 C px
Vector 42 Occ=0.000000D+00 E=-2.500183D-02
MO Center= 1.5D-01, 4.0D-01, -2.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
305 -0.517678 11 C px 219 0.495781 8 C py
275 0.462500 10 C s 131 -0.364222 5 C px
220 0.363125 8 C pz 218 0.347292 8 C px
102 0.332535 4 C px 133 -0.308355 5 C pz
127 -0.288301 5 C px 214 0.268424 8 C px
Vector 43 Occ=0.000000D+00 E=-7.466015D-03
MO Center= 5.5D-01, -1.1D+00, -1.5D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.492488 10 C s 43 3.164863 2 C s
75 -2.401329 3 C pz 130 -2.130426 5 C s
133 -1.957787 5 C pz 72 1.774616 3 C s
343 -1.530938 14 H s 73 1.468303 3 C px
219 1.440838 8 C py 131 1.394598 5 C px
Vector 44 Occ=0.000000D+00 E= 5.099691D-03
MO Center= -8.1D-01, 5.8D-01, 1.5D+00, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.803224 2 C s 323 -2.489328 12 H s
45 -1.611018 2 C py 393 -1.400987 19 H s
306 -1.382210 11 C py 333 -1.311796 13 H s
75 -1.183249 3 C pz 219 1.175830 8 C py
101 1.140739 4 C s 74 1.061133 3 C py
Vector 45 Occ=0.000000D+00 E= 7.318599D-03
MO Center= 4.8D-01, 9.4D-02, -8.6D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 2.076310 13 H s 343 2.077641 14 H s
393 -1.997300 19 H s 275 1.851820 10 C s
103 -1.708553 4 C py 363 -1.464384 16 H s
133 1.399405 5 C pz 72 -1.301829 3 C s
306 -1.121691 11 C py 307 0.958044 11 C pz
Vector 46 Occ=0.000000D+00 E= 1.978146D-02
MO Center= -1.2D-01, -1.4D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 2.122497 13 H s 393 -1.912171 19 H s
43 1.806071 2 C s 130 -1.755807 5 C s
103 -1.521777 4 C py 73 1.499592 3 C px
306 -1.492387 11 C py 275 -1.468299 10 C s
383 1.415508 18 H s 72 1.377486 3 C s
Vector 47 Occ=0.000000D+00 E= 2.574471D-02
MO Center= -2.2D-01, -2.6D-01, 2.5D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.270823 2 C s 333 2.657241 13 H s
159 -2.144026 6 C s 363 2.094399 16 H s
323 -2.030169 12 H s 103 -1.692907 4 C py
275 -1.633374 10 C s 72 -1.605292 3 C s
75 -1.201505 3 C pz 101 0.886742 4 C s
Vector 48 Occ=0.000000D+00 E= 2.603652D-02
MO Center= -1.7D-01, -1.1D+00, 3.4D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.641791 3 C s 130 -4.820955 5 C s
393 -3.385351 19 H s 275 -3.161904 10 C s
307 2.549469 11 C pz 43 -2.373433 2 C s
104 -2.318284 4 C pz 323 2.329584 12 H s
159 1.987827 6 C s 373 1.859326 17 H s
Vector 49 Occ=0.000000D+00 E= 3.439988D-02
MO Center= 2.6D-02, -2.9D-01, -6.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.189142 3 C s 130 -5.147872 5 C s
43 -2.941100 2 C s 343 2.777818 14 H s
101 -2.527825 4 C s 363 2.514320 16 H s
103 2.274525 4 C py 383 -2.191591 18 H s
333 -1.804213 13 H s 104 -1.551653 4 C pz
Vector 50 Occ=0.000000D+00 E= 3.845479D-02
MO Center= -2.1D-01, -1.1D+00, -1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 2.867494 18 H s 72 -2.423864 3 C s
43 1.700151 2 C s 343 1.517977 14 H s
373 -1.463701 17 H s 159 -1.349661 6 C s
246 1.154714 9 O s 275 -1.147607 10 C s
162 -0.962356 6 C pz 333 -0.867121 13 H s
Vector 51 Occ=0.000000D+00 E= 4.863136D-02
MO Center= 3.3D-01, -1.1D+00, 1.7D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.247210 3 C s 130 -4.033714 5 C s
363 3.068744 16 H s 373 -2.750226 17 H s
275 2.475859 10 C s 307 2.180166 11 C pz
393 -2.128935 19 H s 43 -2.087435 2 C s
277 2.072892 10 C py 305 -1.743866 11 C px
Vector 52 Occ=0.000000D+00 E= 5.498147D-02
MO Center= -2.4D-01, 5.3D-01, 9.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
373 2.357333 17 H s 333 1.784590 13 H s
343 -1.723500 14 H s 73 1.502191 3 C px
363 -1.463371 16 H s 219 1.439375 8 C py
131 1.374680 5 C px 102 -1.321481 4 C px
393 1.313355 19 H s 132 1.259614 5 C py
Vector 53 Occ=0.000000D+00 E= 6.059894D-02
MO Center= 2.1D-01, 4.6D-01, -6.6D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
343 5.867123 14 H s 72 4.689338 3 C s
393 -3.866591 19 H s 130 -3.844871 5 C s
333 -3.830701 13 H s 132 -3.646010 5 C py
103 2.887286 4 C py 275 -2.804105 10 C s
323 2.663404 12 H s 353 -2.593216 15 H s
Vector 54 Occ=0.000000D+00 E= 6.819650D-02
MO Center= -2.1D-01, -2.2D-01, 8.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.542215 3 C s 43 -10.200139 2 C s
130 -8.922617 5 C s 159 7.105594 6 C s
101 -6.579599 4 C s 74 3.640303 3 C py
46 2.583561 2 C pz 161 2.096584 6 C py
104 -2.045161 4 C pz 307 2.016555 11 C pz
Vector 55 Occ=0.000000D+00 E= 7.470177D-02
MO Center= 1.0D-01, -1.1D-01, -7.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 2.179237 3 C pz 130 2.083355 5 C s
73 -1.951419 3 C px 363 1.932969 16 H s
373 -1.789508 17 H s 43 -1.775949 2 C s
276 1.680479 10 C px 72 -1.609840 3 C s
305 1.605164 11 C px 161 1.409646 6 C py
Vector 56 Occ=0.000000D+00 E= 8.356727D-02
MO Center= -4.1D-01, 1.1D+00, 9.7D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
333 5.990742 13 H s 343 -4.713880 14 H s
306 -4.385816 11 C py 103 -4.321485 4 C py
219 3.783582 8 C py 393 -3.784320 19 H s
74 3.109967 3 C py 132 3.106314 5 C py
323 3.009543 12 H s 101 -2.935382 4 C s
Vector 57 Occ=0.000000D+00 E= 9.154835D-02
MO Center= 2.0D-01, -5.0D-01, 4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 7.116000 8 C py 43 5.072006 2 C s
275 4.125574 10 C s 306 -3.874836 11 C py
130 -3.436310 5 C s 373 3.408932 17 H s
74 2.840729 3 C py 393 -2.485321 19 H s
383 -2.072998 18 H s 159 -1.845912 6 C s
Vector 58 Occ=0.000000D+00 E= 1.018375D-01
MO Center= 3.6D-01, -4.8D-01, -8.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 3.227926 3 C pz 383 2.614633 18 H s
160 -2.517396 6 C px 276 2.395668 10 C px
188 2.373816 7 O s 72 -2.327804 3 C s
133 2.225452 5 C pz 73 -2.136984 3 C px
353 2.070041 15 H s 161 1.985255 6 C py
Vector 59 Occ=0.000000D+00 E= 1.052308D-01
MO Center= 1.2D+00, 3.3D-01, -1.6D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.941321 2 C s 159 -19.918794 6 C s
75 -15.385398 3 C pz 101 12.813339 4 C s
72 -11.684989 3 C s 133 -10.364575 5 C pz
73 9.125202 3 C px 161 -6.630794 6 C py
131 6.595122 5 C px 46 -6.187140 2 C pz
Vector 60 Occ=0.000000D+00 E= 1.073641D-01
MO Center= -1.2D-01, -5.1D-01, -6.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.566564 2 C s 159 -11.874762 6 C s
75 -8.115266 3 C pz 275 -6.353748 10 C s
101 5.965388 4 C s 393 -5.397166 19 H s
133 -5.158665 5 C pz 73 5.096294 3 C px
72 -4.773208 3 C s 46 -4.309559 2 C pz
Vector 61 Occ=0.000000D+00 E= 1.153151D-01
MO Center= -8.4D-01, 3.0D-01, 1.8D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.754028 3 C s 130 -12.629398 5 C s
159 12.568102 6 C s 43 -10.559959 2 C s
74 9.493373 3 C py 101 -6.704757 4 C s
46 6.541694 2 C pz 343 -5.948934 14 H s
323 -5.870553 12 H s 307 5.668569 11 C pz
Vector 62 Occ=0.000000D+00 E= 1.176453D-01
MO Center= 2.1D-01, -1.1D+00, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.413552 2 C s 275 9.709243 10 C s
159 -5.385150 6 C s 130 -4.959091 5 C s
383 -3.903612 18 H s 306 -3.461976 11 C py
343 3.225796 14 H s 104 -3.155626 4 C pz
132 -3.101328 5 C py 75 -3.023427 3 C pz
Vector 63 Occ=0.000000D+00 E= 1.207636D-01
MO Center= -2.9D-02, 1.2D+00, 3.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.929103 3 C s 43 -6.778217 2 C s
159 6.202489 6 C s 130 -6.065085 5 C s
103 5.803986 4 C py 333 -5.165106 13 H s
307 -4.804672 11 C pz 393 4.620506 19 H s
101 -4.324207 4 C s 74 3.781652 3 C py
Vector 64 Occ=0.000000D+00 E= 1.267647D-01
MO Center= -2.3D-01, -1.2D+00, -6.9D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.178946 3 C s 43 -15.733776 2 C s
159 10.723492 6 C s 130 -9.629605 5 C s
219 -9.492820 8 C py 275 -8.551208 10 C s
101 -6.492107 4 C s 162 5.505167 6 C pz
161 4.787948 6 C py 217 3.620430 8 C s
Vector 65 Occ=0.000000D+00 E= 1.320728D-01
MO Center= 1.2D-01, 2.1D-01, -2.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.237249 2 C s 159 -7.996452 6 C s
275 -7.960009 10 C s 72 -7.829091 3 C s
101 5.123745 4 C s 75 -4.703874 3 C pz
373 4.459687 17 H s 133 -3.703917 5 C pz
73 3.498055 3 C px 46 -3.368562 2 C pz
Vector 66 Occ=0.000000D+00 E= 1.341094D-01
MO Center= -6.4D-02, -1.3D+00, -3.4D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.962692 2 C s 275 -9.178403 10 C s
130 -8.677322 5 C s 159 -7.061166 6 C s
75 -6.685231 3 C pz 104 -5.240294 4 C pz
323 -5.061867 12 H s 72 4.647428 3 C s
73 4.242141 3 C px 133 -4.152600 5 C pz
Vector 67 Occ=0.000000D+00 E= 1.392396D-01
MO Center= 1.1D-01, -7.3D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.169540 10 C s 363 4.096028 16 H s
277 3.690153 10 C py 43 -3.503115 2 C s
373 -3.144950 17 H s 220 2.918618 8 C pz
307 -2.897626 11 C pz 75 2.810823 3 C pz
306 2.708279 11 C py 218 2.374183 8 C px
Vector 68 Occ=0.000000D+00 E= 1.422833D-01
MO Center= -3.4D-01, -5.0D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.711693 2 C s 159 -6.161836 6 C s
72 -5.218736 3 C s 363 4.523335 16 H s
46 -4.231840 2 C pz 323 3.888692 12 H s
74 -3.862085 3 C py 75 -3.722018 3 C pz
277 3.706285 10 C py 307 3.356050 11 C pz
Vector 69 Occ=0.000000D+00 E= 1.462652D-01
MO Center= -6.9D-01, -1.0D-01, 7.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.901776 5 C s 104 8.924786 4 C pz
393 8.398474 19 H s 43 -7.490818 2 C s
73 -7.080862 3 C px 72 -6.817712 3 C s
323 -6.722010 12 H s 305 6.270286 11 C px
132 6.089928 5 C py 46 5.438321 2 C pz
Vector 70 Occ=0.000000D+00 E= 1.489697D-01
MO Center= -1.8D-01, 1.7D+00, 2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.889981 3 C s 130 -11.647055 5 C s
101 -9.432188 4 C s 43 -8.984450 2 C s
103 -8.378479 4 C py 159 8.349747 6 C s
333 8.186210 13 H s 104 -7.151943 4 C pz
343 -5.724533 14 H s 74 5.416869 3 C py
Vector 71 Occ=0.000000D+00 E= 1.532112D-01
MO Center= 7.2D-01, 6.1D-01, -8.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.036549 2 C s 130 -10.612911 5 C s
75 -8.728818 3 C pz 102 8.402874 4 C px
132 -8.003639 5 C py 159 -7.349144 6 C s
104 -7.275732 4 C pz 275 -6.585035 10 C s
333 -5.024972 13 H s 343 5.013306 14 H s
Vector 72 Occ=0.000000D+00 E= 1.602101D-01
MO Center= 1.4D-01, -5.1D-01, 2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.747087 3 C s 43 -9.654686 2 C s
159 9.258887 6 C s 130 -9.133768 5 C s
101 -7.383267 4 C s 393 5.169486 19 H s
75 4.902994 3 C pz 74 4.538563 3 C py
104 -3.705042 4 C pz 323 -3.646610 12 H s
Vector 73 Occ=0.000000D+00 E= 1.651942D-01
MO Center= 3.2D-01, 4.9D-01, -3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.305564 2 C s 159 -10.016828 6 C s
72 -8.290347 3 C s 75 -8.100044 3 C pz
101 7.124919 4 C s 133 -6.859953 5 C pz
343 -6.704407 14 H s 220 -5.070843 8 C pz
162 4.998997 6 C pz 307 3.873918 11 C pz
Vector 74 Occ=0.000000D+00 E= 1.682836D-01
MO Center= -2.3D-01, -1.5D+00, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 27.291281 3 C s 130 -22.748390 5 C s
104 -10.373565 4 C pz 74 8.651149 3 C py
393 -7.438177 19 H s 101 -7.158739 4 C s
75 -6.434740 3 C pz 102 6.444125 4 C px
133 -6.057891 5 C pz 162 5.656315 6 C pz
Vector 75 Occ=0.000000D+00 E= 1.742595D-01
MO Center= 5.9D-01, -8.2D-01, -4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.039949 3 C s 43 -8.642832 2 C s
130 -8.534229 5 C s 159 5.469265 6 C s
103 5.163229 4 C py 343 4.871895 14 H s
307 4.406516 11 C pz 333 -3.968107 13 H s
132 -3.694744 5 C py 161 3.291477 6 C py
Vector 76 Occ=0.000000D+00 E= 1.807601D-01
MO Center= -5.1D-01, 1.4D-03, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.308476 2 C s 130 -11.216099 5 C s
75 -9.579947 3 C pz 159 -9.528911 6 C s
104 -7.757314 4 C pz 133 -7.503888 5 C pz
102 6.502804 4 C px 220 -5.506410 8 C pz
72 5.404835 3 C s 333 4.739104 13 H s
Vector 77 Occ=0.000000D+00 E= 1.875935D-01
MO Center= 6.1D-01, -4.2D-01, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.983930 5 C s 72 -20.196467 3 C s
104 17.352225 4 C pz 43 -16.261733 2 C s
75 12.101111 3 C pz 132 11.410745 5 C py
73 -8.677148 3 C px 102 -8.568012 4 C px
159 8.121963 6 C s 103 -7.724506 4 C py
Vector 78 Occ=0.000000D+00 E= 1.956663D-01
MO Center= -3.6D-01, 1.6D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 38.142560 3 C s 43 -27.810684 2 C s
130 -20.248030 5 C s 159 19.235494 6 C s
101 -14.316864 4 C s 74 8.952459 3 C py
46 7.658634 2 C pz 161 5.729819 6 C py
307 4.908328 11 C pz 306 4.737676 11 C py
Vector 79 Occ=0.000000D+00 E= 2.005981D-01
MO Center= 5.6D-02, -3.9D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.626567 5 C s 72 -14.943974 3 C s
75 10.113081 3 C pz 73 -9.417716 3 C px
43 -9.171136 2 C s 104 7.965543 4 C pz
131 -7.808527 5 C px 133 6.661955 5 C pz
74 -6.344080 3 C py 218 -5.583591 8 C px
Vector 80 Occ=0.000000D+00 E= 2.049541D-01
MO Center= 4.3D-01, -1.4D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.762253 3 C s 130 -10.148389 5 C s
219 -6.833393 8 C py 104 -6.583905 4 C pz
161 5.848835 6 C py 306 5.375877 11 C py
132 -4.778512 5 C py 101 -4.340235 4 C s
43 -4.179978 2 C s 159 3.894528 6 C s
Vector 81 Occ=0.000000D+00 E= 2.136360D-01
MO Center= 7.0D-01, -6.4D-01, -8.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.002468 3 C s 130 -31.192229 5 C s
219 15.767450 8 C py 133 -13.984374 5 C pz
74 13.563749 3 C py 275 11.583446 10 C s
101 -11.159528 4 C s 104 -11.132133 4 C pz
162 10.956869 6 C pz 75 -10.713282 3 C pz
Vector 82 Occ=0.000000D+00 E= 2.271534D-01
MO Center= -2.2D-01, -2.1D-01, -2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.033280 2 C s 159 -16.149346 6 C s
130 -12.954515 5 C s 104 -12.694921 4 C pz
132 -12.711624 5 C py 219 -9.096307 8 C py
102 8.339916 4 C px 46 -7.589015 2 C pz
75 -6.859859 3 C pz 162 5.496267 6 C pz
Vector 83 Occ=0.000000D+00 E= 2.345673D-01
MO Center= 1.0D-01, -5.3D-01, -7.3D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.443723 3 C s 130 -13.614304 5 C s
219 -10.175237 8 C py 275 -9.414952 10 C s
75 -7.718057 3 C pz 73 7.223264 3 C px
104 -7.227755 4 C pz 220 -6.657322 8 C pz
133 -5.741686 5 C pz 307 4.920335 11 C pz
Vector 84 Occ=0.000000D+00 E= 2.418935D-01
MO Center= -4.7D-01, 7.6D-01, 5.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.471928 3 C s 130 -40.998880 5 C s
104 -20.368710 4 C pz 102 16.312872 4 C px
75 -12.277335 3 C pz 101 -10.911015 4 C s
74 10.011079 3 C py 132 -8.663778 5 C py
133 -7.925419 5 C pz 275 7.731684 10 C s
Vector 85 Occ=0.000000D+00 E= 2.475067D-01
MO Center= -2.3D-01, 1.3D+00, 1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 51.205867 3 C s 130 -44.254756 5 C s
104 -22.546407 4 C pz 101 -12.609714 4 C s
102 11.726251 4 C px 74 11.012771 3 C py
75 -9.839847 3 C pz 73 9.345158 3 C px
132 -8.139950 5 C py 133 -7.920629 5 C pz
Vector 86 Occ=0.000000D+00 E= 2.510074D-01
MO Center= 8.7D-02, 3.1D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 8.655928 4 C py 75 -6.350836 3 C pz
133 -5.881116 5 C pz 333 -5.254931 13 H s
101 5.170324 4 C s 159 -4.882651 6 C s
43 4.715847 2 C s 162 4.118070 6 C pz
132 -3.829562 5 C py 161 3.784806 6 C py
Vector 87 Occ=0.000000D+00 E= 2.557303D-01
MO Center= 2.6D-01, 8.0D-01, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.841510 3 C s 130 -17.243947 5 C s
75 -14.568799 3 C pz 219 -12.605101 8 C py
43 10.686377 2 C s 73 10.686471 3 C px
133 -9.705331 5 C pz 159 -8.171412 6 C s
275 -7.783519 10 C s 104 -7.443225 4 C pz
Vector 88 Occ=0.000000D+00 E= 2.592362D-01
MO Center= 2.2D-01, 5.7D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.443619 2 C s 159 -12.402184 6 C s
72 -10.284335 3 C s 132 -8.277830 5 C py
101 7.828988 4 C s 74 -7.416523 3 C py
306 6.965230 11 C py 75 -6.766711 3 C pz
219 -6.584173 8 C py 103 5.369600 4 C py
Vector 89 Occ=0.000000D+00 E= 2.631229D-01
MO Center= -4.1D-02, 6.1D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 77.066095 2 C s 159 -55.958687 6 C s
72 -55.274357 3 C s 101 34.504452 4 C s
75 -29.479842 3 C pz 74 -19.523475 3 C py
73 18.216688 3 C px 161 -17.677787 6 C py
132 -16.765070 5 C py 46 -13.632647 2 C pz
Vector 90 Occ=0.000000D+00 E= 2.696788D-01
MO Center= -2.1D-01, -1.6D-01, 2.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.165873 2 C s 130 -25.134449 5 C s
75 -18.439936 3 C pz 159 -16.079924 6 C s
104 -15.072647 4 C pz 72 13.047278 3 C s
73 12.059833 3 C px 132 -11.874042 5 C py
275 11.521479 10 C s 133 -10.131977 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.762984D-01
MO Center= -5.5D-01, 1.7D+00, 9.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.413164 2 C s 159 -9.722701 6 C s
101 7.662047 4 C s 45 -7.057534 2 C py
72 -6.616944 3 C s 132 -6.564467 5 C py
75 -6.269982 3 C pz 103 5.903250 4 C py
39 4.407022 2 C s 333 -4.269342 13 H s
Vector 92 Occ=0.000000D+00 E= 2.844664D-01
MO Center= 4.4D-01, -7.3D-02, -6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 42.289821 2 C s 159 -30.615789 6 C s
75 -21.520396 3 C pz 72 -17.419327 3 C s
101 15.362593 4 C s 73 13.335215 3 C px
133 -13.345014 5 C pz 74 -9.595190 3 C py
46 -9.180763 2 C pz 161 -8.689552 6 C py
Vector 93 Occ=0.000000D+00 E= 2.887051D-01
MO Center= 1.1D-01, -1.1D+00, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 16.072611 10 C s 72 -11.253575 3 C s
130 8.623161 5 C s 271 6.346118 10 C s
307 5.633767 11 C pz 103 -4.924782 4 C py
104 4.836928 4 C pz 74 -4.689234 3 C py
382 -4.552594 18 H s 277 4.294566 10 C py
Vector 94 Occ=0.000000D+00 E= 2.937647D-01
MO Center= 8.2D-01, -5.9D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.435310 2 C s 75 -24.803638 3 C pz
130 -24.426678 5 C s 72 17.983312 3 C s
159 -17.956572 6 C s 275 -16.305079 10 C s
104 -16.198095 4 C pz 219 -15.945311 8 C py
133 -14.662019 5 C pz 220 -14.330182 8 C pz
Vector 95 Occ=0.000000D+00 E= 3.031845D-01
MO Center= -4.1D-01, 9.1D-01, 7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.304940 5 C s 43 -18.277482 2 C s
132 17.252230 5 C py 104 14.949102 4 C pz
75 14.092208 3 C pz 159 11.617717 6 C s
72 -9.958551 3 C s 102 -9.374190 4 C px
393 9.338620 19 H s 73 -8.793876 3 C px
Vector 96 Occ=0.000000D+00 E= 3.113031D-01
MO Center= 2.4D-01, -1.6D+00, -8.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.005224 3 C s 130 -19.362123 5 C s
104 -9.370930 4 C pz 275 6.968376 10 C s
75 -6.867193 3 C pz 102 5.586880 4 C px
133 -5.367414 5 C pz 74 5.232575 3 C py
131 5.002689 5 C px 160 -4.833703 6 C px
Vector 97 Occ=0.000000D+00 E= 3.177363D-01
MO Center= 9.4D-02, -9.1D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 55.668612 3 C s 130 -38.072653 5 C s
101 -17.791398 4 C s 104 -17.862933 4 C pz
43 -17.054968 2 C s 159 17.098459 6 C s
74 15.192007 3 C py 102 11.214223 4 C px
161 9.642742 6 C py 219 -7.850746 8 C py
Vector 98 Occ=0.000000D+00 E= 3.263900D-01
MO Center= -3.1D-01, 2.1D-01, 5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -44.035865 5 C s 72 41.563859 3 C s
43 24.964404 2 C s 104 -22.720448 4 C pz
75 -19.097807 3 C pz 133 -14.582820 5 C pz
102 14.479781 4 C px 74 13.139460 3 C py
73 11.678452 3 C px 159 -8.804264 6 C s
Vector 99 Occ=0.000000D+00 E= 3.369363D-01
MO Center= 5.0D-01, -5.5D-01, 2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.019321 9 O s 271 -6.549663 10 C s
103 -4.963176 4 C py 101 -4.773053 4 C s
275 -4.378052 10 C s 333 4.025843 13 H s
218 -3.943290 8 C px 249 -3.778787 9 O pz
130 -3.741103 5 C s 43 -3.540086 2 C s
Vector 100 Occ=0.000000D+00 E= 3.456022D-01
MO Center= 1.7D-01, 1.1D+00, 1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.858609 5 C py 130 13.561945 5 C s
104 12.911398 4 C pz 43 -12.549319 2 C s
219 11.585631 8 C py 159 9.820431 6 C s
343 -8.813760 14 H s 102 -8.020662 4 C px
74 7.638625 3 C py 75 7.547089 3 C pz
Vector 101 Occ=0.000000D+00 E= 3.536723D-01
MO Center= 3.6D-01, -1.3D-01, -8.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 42.033076 3 C s 43 -24.026283 2 C s
159 23.861013 6 C s 130 -22.468312 5 C s
101 -15.161061 4 C s 74 13.437366 3 C py
188 -9.421552 7 O s 161 8.780528 6 C py
103 8.147883 4 C py 46 7.429637 2 C pz
Vector 102 Occ=0.000000D+00 E= 3.594528D-01
MO Center= -1.2D-01, -5.3D-01, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
306 14.832226 11 C py 103 13.135320 4 C py
43 -12.565961 2 C s 130 12.472312 5 C s
72 -12.148704 3 C s 393 10.231275 19 H s
75 10.026726 3 C pz 74 -9.532921 3 C py
333 -8.380966 13 H s 133 7.663454 5 C pz
Vector 103 Occ=0.000000D+00 E= 3.616790D-01
MO Center= 3.9D-01, -5.0D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.027227 2 C s 72 -20.610519 3 C s
159 -19.411311 6 C s 74 -12.559074 3 C py
101 11.909467 4 C s 75 -10.414912 3 C pz
161 -7.755392 6 C py 275 -6.985284 10 C s
73 6.156102 3 C px 39 -5.040434 2 C s
Vector 104 Occ=0.000000D+00 E= 3.702311D-01
MO Center= 1.5D-01, 1.2D-01, -8.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.745693 2 C s 130 -13.346087 5 C s
159 -12.301591 6 C s 104 -9.778472 4 C pz
162 -8.815921 6 C pz 132 -8.572915 5 C py
75 -8.373208 3 C pz 307 -6.947206 11 C pz
102 6.176651 4 C px 160 5.643345 6 C px
Vector 105 Occ=0.000000D+00 E= 3.805391D-01
MO Center= 4.0D-01, 1.0D-01, -3.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.285110 5 C s 72 12.326839 3 C s
188 8.831964 7 O s 103 7.121468 4 C py
352 -7.031684 15 H s 132 -6.814406 5 C py
43 6.436728 2 C s 162 6.279804 6 C pz
104 -5.347064 4 C pz 14 -5.037048 1 O s
Vector 106 Occ=0.000000D+00 E= 3.850920D-01
MO Center= 2.4D-02, -1.5D-02, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.919679 3 C s 130 -12.372246 5 C s
159 8.202437 6 C s 43 -6.891676 2 C s
74 5.738850 3 C py 103 5.613512 4 C py
101 -5.417107 4 C s 104 -4.477879 4 C pz
68 4.023966 3 C s 133 -3.729310 5 C pz
Vector 107 Occ=0.000000D+00 E= 3.960008D-01
MO Center= 4.1D-01, -3.1D-01, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.107541 3 C s 43 -26.447953 2 C s
159 25.006885 6 C s 101 -16.790362 4 C s
74 12.721784 3 C py 130 -11.474737 5 C s
75 10.135367 3 C pz 275 10.077150 10 C s
219 9.278111 8 C py 132 6.442223 5 C py
Vector 108 Occ=0.000000D+00 E= 4.295391D-01
MO Center= -2.6D-01, -1.9D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.627113 5 C s 75 14.433387 3 C pz
72 -13.959154 3 C s 43 -12.162303 2 C s
159 9.787654 6 C s 104 9.253251 4 C pz
73 -8.750072 3 C px 133 8.109728 5 C pz
300 7.456174 11 C s 102 -5.991723 4 C px
Vector 109 Occ=0.000000D+00 E= 4.386420D-01
MO Center= -6.1D-02, -6.5D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.836695 2 C s 159 -9.025755 6 C s
75 -8.730658 3 C pz 130 -7.182109 5 C s
39 -5.761367 2 C s 73 5.554836 3 C px
188 4.703245 7 O s 97 -4.540101 4 C s
133 -4.545316 5 C pz 104 -4.485574 4 C pz
Vector 110 Occ=0.000000D+00 E= 4.496044D-01
MO Center= 2.8D-01, -7.4D-01, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.165247 2 C s 159 -25.283733 6 C s
75 -20.245590 3 C pz 101 12.937558 4 C s
73 12.049250 3 C px 132 -9.369213 5 C py
130 -8.795256 5 C s 188 8.780207 7 O s
74 -8.410067 3 C py 72 -8.306499 3 C s
Vector 111 Occ=0.000000D+00 E= 4.609809D-01
MO Center= -6.4D-02, 1.3D+00, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.886921 3 C s 130 -15.055048 5 C s
43 -8.758255 2 C s 101 -8.685480 4 C s
159 7.511999 6 C s 74 5.258243 3 C py
14 4.503996 1 O s 275 4.348019 10 C s
300 -4.201073 11 C s 104 -3.856336 4 C pz
Vector 112 Occ=0.000000D+00 E= 4.713936D-01
MO Center= 5.4D-02, -4.1D-02, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.403758 11 C s 155 -4.953405 6 C s
162 4.958351 6 C pz 72 4.892318 3 C s
130 -4.263562 5 C s 97 -4.060691 4 C s
188 3.923373 7 O s 74 3.703865 3 C py
213 -3.537697 8 C s 126 2.652820 5 C s
Vector 113 Occ=0.000000D+00 E= 4.791633D-01
MO Center= -3.3D-01, 5.6D-01, 4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.906408 3 C s 43 -20.598445 2 C s
159 16.663522 6 C s 39 -7.768732 2 C s
219 -7.777596 8 C py 101 -7.662938 4 C s
130 -7.516050 5 C s 213 6.851103 8 C s
188 -6.709878 7 O s 75 4.825302 3 C pz
Vector 114 Occ=0.000000D+00 E= 4.906812D-01
MO Center= 1.7D-02, 3.1D-01, -2.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.990559 2 C s 300 4.968289 11 C s
72 -4.659045 3 C s 159 -3.958491 6 C s
271 -3.851869 10 C s 219 -3.320254 8 C py
101 3.281321 4 C s 213 -2.979675 8 C s
126 2.849328 5 C s 220 -2.753846 8 C pz
Vector 115 Occ=0.000000D+00 E= 5.036320D-01
MO Center= -1.3D-01, 1.1D+00, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.029329 3 C s 130 -18.137797 5 C s
97 -12.429627 4 C s 75 -9.773432 3 C pz
126 9.621134 5 C s 104 -6.677299 4 C pz
73 6.307136 3 C px 132 -5.627003 5 C py
103 4.988088 4 C py 307 4.690317 11 C pz
center of mass
--------------
x = 0.06376784 y = 0.06879580 z = 0.08846579
moments of inertia (a.u.)
------------------
2948.883153204506 383.947398711607 677.627647693666
383.947398711607 1630.497734145030 -892.137202701883
677.627647693666 -892.137202701883 2143.786060585942
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -40.000000 -40.000000 80.000000
1 1 0 0 0.949794 -2.565105 -2.565105 6.080004
1 0 1 0 -1.157158 -0.808497 -0.808497 0.459836
1 0 0 1 -2.229344 -2.272747 -2.272747 2.316151
2 2 0 0 -47.467700 -136.340770 -136.340770 225.213840
2 1 1 0 7.643271 99.896653 99.896653 -192.150034
2 1 0 1 -2.283295 181.167229 181.167229 -364.617754
2 0 2 0 -54.685530 -501.523076 -501.523076 948.360622
2 0 1 1 -9.223976 -240.569594 -240.569594 471.915212
2 0 0 2 -45.605469 -354.900063 -354.900063 664.194658
Task times cpu: 63.4s wall: 74.7s
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: 2.32e+04 2.33e+04 9.67e+06 4.04e+05 1.22e+06 0 0 1.55e+05
number of processes/call 1.43e+00 4.17e+00 1.42e+00 0.00e+00 0.00e+00
bytes total: 9.06e+10 3.38e+09 9.12e+09 0.00e+00 0.00e+00 1.24e+06
bytes remote: 8.49e+10 2.65e+09 8.29e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 2335864 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 54
current total bytes 0 0
maximum total bytes 1465632 49379752
maximum total K-bytes 1466 49380
maximum total M-bytes 2 50
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. 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, R. J. Harrison, 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: 6430.2s wall: 7420.3s
##################### 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.