Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 85021 ########################
#
# NWChemJobId: 5ad28b3a49db98e119488c29
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Apr 14 16:13:38 2018
# - adding tag osmiles:O[Al]:osmiles to input deck.
#
# - pubchem_synonyms = ['Aluminum hydroxide (Al(OH))', 'alumina methanol']
#
# - queue_number = 85021
# - mformula = Al1H1O1
# - name = O[Al]
# - smiles = O[Al]
# - csmiles = O[Al]
# - InChI = InChI=1S/Al.H2O/h;1H2/q+1;/p-1
# - InChIKey = MPJGFDUNKYERDK-UHFFFAOYSA-M
# - pubchem_cid = 6335806
# - pubchem_smiles = O.[Al]
# - pubchem_iupac = aluminum;hydrate
# - pubchem_synonym0 = Aluminum hydroxide (Al(OH))
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 2
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
#
# H Al
#
#
#
#
# __ __
# \__ __/
# \__ __/
# \__ __/
# \_ _/
#
#
#
#
# O
#
#
#
#
#
title "swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky "
#vtag= osmiles:O[Al]:osmiles
echo
start dft-pbe-Al1H1O1-85021
memory 1900 mb
charge 2
geometry units angstroms print xyz noautosym
Al 0.04672 0.27344 0.00412
O -1.78622 0.31383 0.00065
H -2.01631 1.28020 0.01433
end
basis "ao basis" cartesian print
Al library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
O library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc xpbe96 cpbe96
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.404000 1.576000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-pbe-Al1H1O1-85021.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
10
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-pbe-Al1H1O1-85021.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
11
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 85021 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = we29676
program = /home/bylaska/bin/nwchem
date = Sat Apr 14 23:19:03 2018
compiled = Sun_Jan_21_10:57:39_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision =
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-pbe-Al1H1O1-85021.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-pbe-Al1H1O1-85021.db
status = startup
nproc = 6
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Al 13.0000 0.76029773 -0.06044909 0.00079773
2 O 8.0000 -1.07264227 -0.02005909 -0.00267227
3 H 1.0000 -1.30273227 0.94631091 0.01100773
Atomic Mass
-----------
Al 26.981540
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 37.2758300441
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 1.83339
2 Stretch 2 3 0.99348
3 Bend 1 2 3 104.65196
XYZ format geometry
-------------------
3
geometry
Al 0.76029773 -0.06044909 0.00079773
O -1.07264227 -0.02005909 -0.00267227
H -1.30273227 0.94631091 0.01100773
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 Al | 3.46460 | 1.83339
3 H | 2 O | 1.87740 | 0.99348
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 Al | 2 O | 3 H | 104.65
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
Al (Aluminium)
--------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.48664890E+04 0.000839
1 S 8.21176650E+03 0.006527
1 S 1.86617610E+03 0.033666
1 S 5.31129340E+02 0.132902
1 S 1.75117970E+02 0.401266
1 S 6.40055000E+01 0.531338
2 S 6.40055000E+01 0.202305
2 S 2.52925070E+01 0.624790
2 S 1.05349100E+01 0.227439
3 S 3.20671100E+00 1.000000
4 S 1.15255500E+00 1.000000
5 S 1.76678000E-01 1.000000
6 S 6.52370000E-02 1.000000
7 P 2.59283620E+02 0.009448
7 P 6.10768700E+01 0.070974
7 P 1.93032370E+01 0.295636
7 P 7.01088200E+00 0.728219
8 P 2.67386500E+00 0.644467
8 P 1.03659600E+00 0.417413
9 P 3.16819000E-01 1.000000
10 P 1.14257000E-01 1.000000
11 P 4.13970000E-02 1.000000
12 S 3.18000000E-02 1.000000
13 P 3.18000000E-02 1.000000
14 D 6.50000000E-01 1.000000
15 D 1.62500000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Al 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
pbe96 is a nonlocal functional; adding pw91lda local functional.
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
no constraints, skipping 0.0000000000000000
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
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 Al 13.0000 0.76029773 -0.06044909 0.00079773
2 O 8.0000 -1.07264227 -0.02005909 -0.00267227
3 H 1.0000 -1.30273227 0.94631091 0.01100773
Atomic Mass
-----------
Al 26.981540
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 37.2758300441
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Al 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 20
Alpha electrons : 10
Beta electrons : 10
Charge : 2
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 76
number of shells: 32
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Al 1.25 88 12.0 590
O 0.60 49 10.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 182
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -317.15210462
Renormalizing density from 22.00 to 20
Non-variational initial energy
------------------------------
Total energy = -298.180927
1-e energy = -467.374756
2-e energy = 131.918000
HOMO = -1.405189
LUMO = -1.032359
Time after variat. SCF: 0.4
Time prior to 1st pass: 0.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255786
Stack Space remaining (MW): 62.26 62258668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -316.3668594058 -3.54D+02 4.52D-02 1.48D+01 0.8
d= 0,ls=0.0,diis 2 -308.7377065182 7.63D+00 4.53D-02 2.86D+01 1.2
d= 0,ls=0.0,diis 3 -316.0300757559 -7.29D+00 7.94D-03 1.16D+01 1.6
d= 0,ls=0.0,diis 4 -316.8057768386 -7.76D-01 3.02D-02 2.15D+00 2.0
d= 0,ls=0.5,diis 5 -316.3449941291 4.61D-01 2.89D-03 2.94D+00 2.5
d= 0,ls=0.5,diis 6 -316.4747707091 -1.30D-01 6.61D-03 1.91D+00 2.9
d= 0,ls=0.5,diis 7 -316.6702426795 -1.95D-01 5.34D-03 4.41D-01 3.3
d= 0,ls=0.5,diis 8 -316.7331944824 -6.30D-02 2.93D-03 5.89D-02 3.6
Resetting Diis
d= 0,ls=0.5,diis 9 -316.7453844612 -1.22D-02 3.50D-03 1.31D-02 3.9
d= 0,ls=0.5,diis 10 -316.7618684622 -1.65D-02 1.51D-02 2.56D-02 4.2
d= 0,ls=0.5,diis 11 -316.9272276249 -1.65D-01 1.41D-02 4.60D-01 4.5
d= 0,ls=0.5,diis 12 -316.8261983358 1.01D-01 7.70D-03 2.50D+00 5.0
d= 0,ls=0.5,diis 13 -316.6809926697 1.45D-01 4.02D-03 3.81D+00 5.3
d= 0,ls=0.5,diis 14 -316.6065182953 7.45D-02 2.11D-03 4.38D+00 5.6
d= 0,ls=0.5,diis 15 -316.5798702043 2.66D-02 1.11D-03 4.56D+00 5.9
d= 0,ls=0.5,diis 16 -316.5782593083 1.61D-03 6.29D-04 4.54D+00 6.2
d= 0,ls=0.5,diis 17 -316.5975227615 -1.93D-02 3.41D-04 4.35D+00 6.5
d= 0,ls=0.5,diis 18 -316.6080619371 -1.05D-02 1.80D-04 4.25D+00 6.8
d= 0,ls=0.5,diis 19 -316.6117468836 -3.68D-03 9.77D-05 4.22D+00 7.1
d= 0,ls=0.5,diis 20 -316.6135237606 -1.78D-03 1.56D-03 4.21D+00 7.4
d= 0,ls=0.5,diis 21 -316.7146669575 -1.01D-01 4.82D-03 3.25D+00 7.7
d= 0,ls=0.5,diis 22 -316.9651659098 -2.50D-01 5.37D-03 9.72D-01 8.0
d= 0,ls=0.5,diis 23 -317.0929659682 -1.28D-01 3.38D-03 9.06D-02 8.3
d= 0,ls=0.5,diis 24 -317.1199793145 -2.70D-02 1.61D-03 1.59D-02 8.7
d= 0,ls=0.5,diis 25 -317.1269301658 -6.95D-03 7.94D-04 6.07D-03 9.1
d= 0,ls=0.5,diis 26 -317.1293960605 -2.47D-03 5.07D-04 3.95D-03 9.4
d= 0,ls=0.5,diis 27 -317.1303051605 -9.09D-04 3.38D-04 4.84D-03 9.8
d= 0,ls=0.5,diis 28 -317.1304979000 -1.93D-04 2.22D-04 7.24D-03 10.2
d= 0,ls=0.5,diis 29 -317.1306293253 -1.31D-04 1.47D-04 8.33D-03 10.5
d= 0,ls=0.5,diis 30 -317.1308005450 -1.71D-04 1.23D-04 8.17D-03 10.8
d= 0,ls=0.5,diis 31 -317.1310571147 -2.57D-04 1.40D-04 6.89D-03 11.1
d= 0,ls=0.5,diis 32 -317.1313814347 -3.24D-04 1.42D-04 4.81D-03 11.4
d= 0,ls=0.5,diis 33 -317.1316384616 -2.57D-04 1.22D-04 3.28D-03 11.8
d= 0,ls=0.5,diis 34 -317.1318116615 -1.73D-04 1.00D-04 2.32D-03 12.1
d= 0,ls=0.5,diis 35 -317.1319320094 -1.20D-04 8.00D-05 1.66D-03 12.4
d= 0,ls=0.5,diis 36 -317.1320161553 -8.41D-05 6.86D-05 1.21D-03 12.8
d= 0,ls=0.5,diis 37 -317.1320778095 -6.17D-05 5.93D-05 8.78D-04 13.1
d= 0,ls=0.5,diis 38 -317.1321241342 -4.63D-05 5.06D-05 6.22D-04 13.5
d= 0,ls=0.5,diis 39 -317.1321573212 -3.32D-05 4.56D-05 4.42D-04 13.9
d= 0,ls=0.5,diis 40 -317.1321829302 -2.56D-05 3.81D-05 3.01D-04 14.3
d= 0,ls=0.5,diis 41 -317.1322003880 -1.75D-05 3.24D-05 2.07D-04 14.7
d= 0,ls=0.5,diis 42 -317.1322127059 -1.23D-05 2.66D-05 1.42D-04 15.1
d= 0,ls=0.5,diis 43 -317.1322209446 -8.24D-06 2.22D-05 9.88D-05 15.4
d= 0,ls=0.5,diis 44 -317.1322266837 -5.74D-06 1.81D-05 6.90D-05 15.7
d= 0,ls=0.5,diis 45 -317.1322305782 -3.89D-06 1.51D-05 4.91D-05 16.0
d= 0,ls=0.5,diis 46 -317.1322332965 -2.72D-06 1.27D-05 3.52D-05 16.3
d= 0,ls=0.5,diis 47 -317.1322352385 -1.94D-06 1.07D-05 2.52D-05 16.7
d= 0,ls=0.5,diis 48 -317.1322366321 -1.39D-06 9.08D-06 1.81D-05 17.0
d= 0,ls=0.5,diis 49 -317.1322376327 -1.00D-06 7.79D-06 1.29D-05 17.3
d= 0,ls=0.5,diis 50 -317.1322383560 -7.23D-07 6.87D-06 9.22D-06 17.7
Total DFT energy = -317.132238900016
One electron energy = -501.963207438565
Coulomb energy = 174.335390058713
Exchange-Corr. energy = -26.780251564234
Nuclear repulsion energy = 37.275830044071
Numeric. integr. density = 20.000003560881
Total iterative time = 17.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-5.611535D+01
MO Center= 7.6D-01, -6.0D-02, 8.0D-04, r^2= 5.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.644168 1 Al s 1 0.419331 1 Al s
Vector 2 Occ=2.000000D+00 E=-1.932544D+01
MO Center= -1.1D+00, -2.0D-02, -2.7D-03, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.553186 2 O s 39 0.462401 2 O s
47 0.031507 2 O s
Vector 3 Occ=2.000000D+00 E=-4.655049D+00
MO Center= 7.7D-01, -6.2D-02, 8.0D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.556053 1 Al s 4 0.557374 1 Al s
2 -0.294548 1 Al s 1 -0.114887 1 Al s
Vector 4 Occ=2.000000D+00 E=-3.259094D+00
MO Center= 7.6D-01, -5.9D-02, 8.2D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.673570 1 Al py 8 0.434469 1 Al py
14 0.049072 1 Al py
Vector 5 Occ=2.000000D+00 E=-3.257834D+00
MO Center= 7.6D-01, -6.1D-02, 7.9D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.673707 1 Al pz 9 0.434659 1 Al pz
15 0.048844 1 Al pz
Vector 6 Occ=2.000000D+00 E=-3.254494D+00
MO Center= 7.5D-01, -6.0D-02, 7.9D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.672818 1 Al px 7 0.434694 1 Al px
13 0.049796 1 Al px
Vector 7 Occ=2.000000D+00 E=-1.422120D+00
MO Center= -1.0D+00, 1.5D-01, 9.5D-06, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.560988 2 O s 47 0.376298 2 O s
39 -0.185101 2 O s 38 -0.121662 2 O s
67 0.098575 3 H s 45 0.075694 2 O py
68 0.060676 3 H s 5 0.058053 1 Al s
48 0.052334 2 O px 6 0.051942 1 Al s
Vector 8 Occ=2.000000D+00 E=-9.537624D-01
MO Center= -8.3D-01, 4.2D-02, -1.2D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.295427 1 Al s 45 -0.272921 2 O py
44 0.241240 2 O px 48 0.197958 2 O px
41 -0.189565 2 O py 68 -0.189975 3 H s
49 -0.177178 2 O py 40 0.163013 2 O px
47 0.151883 2 O s 67 -0.147883 3 H s
Vector 9 Occ=2.000000D+00 E=-8.664348D-01
MO Center= -6.6D-01, 3.3D-02, -9.7D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.447735 1 Al s 45 0.252141 2 O py
44 0.236630 2 O px 43 -0.228329 2 O s
49 0.203960 2 O py 48 0.186812 2 O px
4 -0.181080 1 Al s 41 0.176412 2 O py
6 0.160278 1 Al s 40 0.159520 2 O px
Vector 10 Occ=2.000000D+00 E=-7.941923D-01
MO Center= -9.5D-01, 4.4D-03, -2.3D-03, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.434747 2 O pz 50 0.379908 2 O pz
42 0.297803 2 O pz 15 0.105933 1 Al pz
18 0.105355 1 Al pz 34 -0.094053 1 Al dxz
28 -0.049258 1 Al dxz 12 -0.048218 1 Al pz
63 0.045956 2 O dxz 65 0.032726 2 O dyz
Vector 11 Occ=0.000000D+00 E=-7.730674D-01
MO Center= 6.4D-01, -8.4D-02, 4.7D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.681400 1 Al s 44 -0.256402 2 O px
13 0.242064 1 Al px 4 -0.234889 1 Al s
48 -0.229934 2 O px 40 -0.171944 2 O px
3 -0.163139 1 Al s 6 0.143897 1 Al s
16 0.140750 1 Al px 10 -0.102974 1 Al px
Vector 12 Occ=0.000000D+00 E=-5.896686D-01
MO Center= 8.1D-01, -2.2D-02, 1.5D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.624544 1 Al py 14 0.462392 1 Al py
11 -0.189331 1 Al py 8 -0.125006 1 Al py
45 -0.094585 2 O py 33 0.083567 1 Al dxy
49 -0.079258 2 O py 41 -0.063554 2 O py
48 -0.047467 2 O px 68 -0.046880 3 H s
Vector 13 Occ=0.000000D+00 E=-5.810703D-01
MO Center= 8.0D-01, -4.4D-02, 1.1D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.619020 1 Al pz 15 0.456761 1 Al pz
12 -0.186109 1 Al pz 46 -0.142944 2 O pz
50 -0.134967 2 O pz 9 -0.122945 1 Al pz
34 0.119236 1 Al dxz 42 -0.097448 2 O pz
28 0.055831 1 Al dxz 21 0.038201 1 Al pz
Vector 14 Occ=0.000000D+00 E=-4.960476D-01
MO Center= 6.6D-01, 2.8D-02, 1.9D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.698823 1 Al px 47 0.356376 2 O s
6 -0.341130 1 Al s 13 0.333115 1 Al px
51 0.314270 2 O s 19 0.247942 1 Al px
5 -0.236707 1 Al s 32 0.209512 1 Al dxx
48 0.203427 2 O px 69 -0.191287 3 H s
Vector 15 Occ=0.000000D+00 E=-3.700290D-01
MO Center= -7.5D-01, 9.6D-01, 1.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.247462 3 H s 51 -0.525867 2 O s
47 -0.494199 2 O s 5 -0.435859 1 Al s
68 0.410136 3 H s 53 -0.329075 2 O py
49 -0.324339 2 O py 70 0.313278 3 H s
37 -0.275067 1 Al dzz 45 -0.213104 2 O py
Vector 16 Occ=0.000000D+00 E=-3.076713D-01
MO Center= 8.7D-01, 3.2D-02, 2.5D-03, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.091006 2 O s 22 1.015190 1 Al s
69 -0.861111 3 H s 5 -0.816849 1 Al s
35 -0.526511 1 Al dyy 37 0.493982 1 Al dzz
53 0.480491 2 O py 16 0.220422 1 Al px
19 0.169299 1 Al px 23 -0.165787 1 Al px
Vector 17 Occ=0.000000D+00 E=-3.014778D-01
MO Center= 7.2D-01, -3.1D-02, 1.1D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.533074 1 Al dyz 30 0.311447 1 Al dyz
34 -0.193483 1 Al dxz 50 -0.090513 2 O pz
54 0.075975 2 O pz 76 0.059983 3 H pz
21 -0.041912 1 Al pz 25 0.039767 1 Al pz
46 -0.035656 2 O pz 28 -0.035358 1 Al dxz
Vector 18 Occ=0.000000D+00 E=-2.926244D-01
MO Center= 7.6D-01, 1.5D-03, 1.7D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.044663 2 O s 22 -0.874082 1 Al s
5 0.625924 1 Al s 6 -0.578834 1 Al s
35 -0.510146 1 Al dyy 53 0.476291 2 O py
47 -0.450105 2 O s 33 -0.394399 1 Al dxy
37 0.370492 1 Al dzz 70 0.348769 3 H s
Vector 19 Occ=0.000000D+00 E=-2.854057D-01
MO Center= 7.8D-01, -2.7D-01, -2.3D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.375879 1 Al dxy 69 0.567072 3 H s
6 -0.521236 1 Al s 23 -0.480959 1 Al px
53 -0.430172 2 O py 20 0.347404 1 Al py
5 0.309357 1 Al s 70 -0.293813 3 H s
19 0.290270 1 Al px 27 0.289918 1 Al dxy
Vector 20 Occ=0.000000D+00 E=-2.733205D-01
MO Center= 5.3D-01, -7.0D-02, 1.8D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.407328 1 Al dxz 21 0.501879 1 Al pz
54 -0.438543 2 O pz 50 0.361939 2 O pz
28 0.291576 1 Al dxz 25 -0.272904 1 Al pz
36 0.216330 1 Al dyz 46 0.169650 2 O pz
42 0.130257 2 O pz 18 -0.103975 1 Al pz
Vector 21 Occ=0.000000D+00 E=-2.455711D-01
MO Center= 5.1D-01, -6.3D-02, 2.7D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.700709 1 Al pz 18 -0.376617 1 Al pz
15 -0.369898 1 Al pz 21 0.368037 1 Al pz
54 0.194546 2 O pz 34 0.124822 1 Al dxz
12 0.103556 1 Al pz 36 -0.068854 1 Al dyz
9 0.066940 1 Al pz 50 -0.059764 2 O pz
Vector 22 Occ=0.000000D+00 E=-2.421580D-01
MO Center= 2.8D-01, -3.0D-01, -3.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.792500 2 O s 24 -0.693543 1 Al py
6 -0.622143 1 Al s 23 -0.584477 1 Al px
19 0.533087 1 Al px 47 -0.451383 2 O s
20 -0.336086 1 Al py 14 0.333954 1 Al py
17 0.298781 1 Al py 70 0.203066 3 H s
Vector 23 Occ=0.000000D+00 E=-2.121097D-01
MO Center= 1.1D+00, -1.4D-01, 2.2D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.415211 1 Al s 23 -1.286572 1 Al px
70 -0.838620 3 H s 69 -0.818462 3 H s
24 0.600418 1 Al py 16 0.528546 1 Al px
47 0.480139 2 O s 6 -0.431161 1 Al s
19 -0.426824 1 Al px 13 0.338856 1 Al px
Vector 24 Occ=0.000000D+00 E=-1.875114D-01
MO Center= -1.3D+00, 3.5D-01, 2.3D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.170101 2 O s 6 -1.739186 1 Al s
19 1.727117 1 Al px 69 -1.497577 3 H s
70 1.352322 3 H s 5 0.608946 1 Al s
23 -0.609139 1 Al px 47 -0.492227 2 O s
68 -0.414464 3 H s 32 0.382726 1 Al dxx
Vector 25 Occ=0.000000D+00 E=-1.495388D-01
MO Center= -6.6D-01, 3.4D-01, 3.6D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.895355 2 O s 19 2.342561 1 Al px
23 -2.107969 1 Al px 47 -1.987754 2 O s
70 -1.968111 3 H s 6 -1.880665 1 Al s
22 1.189724 1 Al s 20 0.893697 1 Al py
52 0.696709 2 O px 32 0.687399 1 Al dxx
Vector 26 Occ=0.000000D+00 E=-1.359789D-01
MO Center= -6.6D-01, 1.2D-02, -1.3D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.562370 2 O pz 21 -1.212450 1 Al pz
34 1.124134 1 Al dxz 25 0.310908 1 Al pz
50 -0.233172 2 O pz 28 0.221464 1 Al dxz
18 -0.158634 1 Al pz 15 0.106706 1 Al pz
46 -0.084080 2 O pz 76 0.079224 3 H pz
Vector 27 Occ=0.000000D+00 E=-1.160779D-01
MO Center= 1.9D+00, 1.2D-01, 6.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.793283 1 Al s 19 3.778176 1 Al px
23 -3.494620 1 Al px 22 -2.598449 1 Al s
5 -1.415788 1 Al s 52 -1.015381 2 O px
51 -0.955877 2 O s 32 -0.763974 1 Al dxx
16 -0.677913 1 Al px 20 0.630664 1 Al py
Vector 28 Occ=0.000000D+00 E=-1.064595D-01
MO Center= -3.6D-01, -5.4D-01, -8.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.135864 2 O s 20 -3.655561 1 Al py
24 2.885934 1 Al py 22 -2.454116 1 Al s
52 1.899423 2 O px 69 -1.901929 3 H s
6 1.390980 1 Al s 19 1.378856 1 Al px
70 1.367493 3 H s 5 -1.225583 1 Al s
Vector 29 Occ=0.000000D+00 E=-1.024245D-01
MO Center= 7.5D-01, -6.2D-02, 3.6D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.891219 1 Al pz 25 -6.222142 1 Al pz
18 -0.792212 1 Al pz 15 -0.317523 1 Al pz
20 -0.097088 1 Al py 34 -0.092563 1 Al dxz
12 0.089347 1 Al pz 24 0.087534 1 Al py
54 -0.069094 2 O pz 9 0.060502 1 Al pz
Vector 30 Occ=0.000000D+00 E=-1.004974D-01
MO Center= 6.1D-01, 2.0D-01, 4.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.398106 1 Al py 24 -5.306503 1 Al py
51 3.815972 2 O s 69 -2.953840 3 H s
53 1.674473 2 O py 22 -1.435758 1 Al s
70 1.288280 3 H s 52 0.972142 2 O px
17 -0.882295 1 Al py 23 0.745082 1 Al px
Vector 31 Occ=0.000000D+00 E=-8.524764D-02
MO Center= -1.1D+00, 1.8D-01, -6.8D-05, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 4.774672 1 Al px 23 -3.760097 1 Al px
69 3.246956 3 H s 6 -2.919628 1 Al s
51 -2.515672 2 O s 53 -2.267966 2 O py
20 1.905319 1 Al py 24 -1.770473 1 Al py
52 1.542938 2 O px 70 1.183689 3 H s
Vector 32 Occ=0.000000D+00 E=-7.865376D-02
MO Center= 1.6D-01, -4.0D-01, -5.7D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.190294 1 Al px 6 5.719359 1 Al s
19 -5.489588 1 Al px 22 -4.913670 1 Al s
70 3.483252 3 H s 51 -3.300816 2 O s
24 -2.427106 1 Al py 20 2.398227 1 Al py
53 -2.312937 2 O py 69 1.700581 3 H s
Vector 33 Occ=0.000000D+00 E= 2.133349D-02
MO Center= -2.5D-02, 1.4D-01, 1.9D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -9.504899 2 O s 6 9.028974 1 Al s
19 -5.549717 1 Al px 23 3.709916 1 Al px
52 -2.950356 2 O px 69 2.860710 3 H s
16 -2.736489 1 Al px 22 -1.458908 1 Al s
32 1.427049 1 Al dxx 35 -1.114459 1 Al dyy
Vector 34 Occ=0.000000D+00 E= 1.125383D-01
MO Center= -1.4D+00, 8.8D-01, 9.9D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -4.765882 3 H s 6 4.393133 1 Al s
19 -2.768214 1 Al px 16 -2.565059 1 Al px
23 2.426101 1 Al px 51 -2.395112 2 O s
52 -2.190297 2 O px 70 2.068213 3 H s
68 1.774987 3 H s 22 -1.652994 1 Al s
Vector 35 Occ=0.000000D+00 E= 2.312770D-01
MO Center= -1.2D+00, 7.0D-01, 7.6D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.146803 3 H pz 21 -0.839684 1 Al pz
25 0.707089 1 Al pz 18 0.562310 1 Al pz
54 -0.453834 2 O pz 50 -0.353870 2 O pz
34 -0.269382 1 Al dxz 30 -0.207462 1 Al dyz
15 -0.202372 1 Al pz 65 0.160273 2 O dyz
Vector 36 Occ=0.000000D+00 E= 2.382544D-01
MO Center= 3.5D-01, 1.8D-02, 1.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 -5.122412 1 Al px 16 4.734668 1 Al px
23 4.148865 1 Al px 51 2.806193 2 O s
20 2.424849 1 Al py 47 2.274114 2 O s
24 -2.040870 1 Al py 69 -2.030987 3 H s
70 1.636126 3 H s 52 1.614079 2 O px
Vector 37 Occ=0.000000D+00 E= 2.569850D-01
MO Center= 1.0D+00, 6.3D-01, 1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.580288 1 Al s 20 5.373176 1 Al py
24 -3.954026 1 Al py 17 -2.661844 1 Al py
16 -1.902046 1 Al px 22 -1.859137 1 Al s
19 1.666023 1 Al px 14 1.534120 1 Al py
37 -1.395944 1 Al dzz 35 -1.350681 1 Al dyy
Vector 38 Occ=0.000000D+00 E= 2.618744D-01
MO Center= 7.9D-01, -5.2D-02, 3.8D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.257095 1 Al pz 25 -4.470667 1 Al pz
18 -3.281378 1 Al pz 15 1.865465 1 Al pz
12 -0.261377 1 Al pz 54 -0.158633 2 O pz
9 -0.149563 1 Al pz 76 0.136594 3 H pz
20 -0.097244 1 Al py 50 0.086981 2 O pz
Vector 39 Occ=0.000000D+00 E= 2.641281D-01
MO Center= 7.8D-01, -8.2D-01, -1.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.410453 1 Al s 32 -3.765624 1 Al dxx
22 -3.697776 1 Al s 37 -3.173474 1 Al dzz
35 -3.150951 1 Al dyy 20 -2.353853 1 Al py
24 1.480962 1 Al py 17 1.420048 1 Al py
4 -1.154306 1 Al s 70 0.971748 3 H s
Vector 40 Occ=0.000000D+00 E= 3.691625D-01
MO Center= -8.9D-01, 6.7D-01, 7.9D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.188810 1 Al s 19 -1.978067 1 Al px
16 1.558284 1 Al px 23 1.300944 1 Al px
32 -1.231400 1 Al dxx 74 1.183782 3 H px
17 -1.175010 1 Al py 20 1.138295 1 Al py
53 0.881342 2 O py 51 0.870875 2 O s
Vector 41 Occ=0.000000D+00 E= 4.190588D-01
MO Center= -5.2D-01, -1.3D-02, -1.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.345834 2 O s 49 3.434065 2 O py
68 -2.991538 3 H s 51 -1.685823 2 O s
75 1.503415 3 H py 53 -1.367325 2 O py
70 1.346868 3 H s 22 -1.273998 1 Al s
6 1.262191 1 Al s 33 1.063455 1 Al dxy
Vector 42 Occ=0.000000D+00 E= 5.071786D-01
MO Center= -7.7D-01, -3.5D-01, -6.0D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.965767 2 O s 51 -2.594548 2 O s
43 -2.424803 2 O s 6 -1.277601 1 Al s
64 -1.182815 2 O dyy 66 -1.088765 2 O dzz
69 1.056178 3 H s 61 -1.031784 2 O dxx
16 0.913122 1 Al px 32 -0.857969 1 Al dxx
Vector 43 Occ=0.000000D+00 E= 5.127482D-01
MO Center= -5.6D-01, -7.1D-02, -3.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.733753 2 O pz 34 1.007839 1 Al dxz
28 -0.757044 1 Al dxz 46 -0.727333 2 O pz
54 -0.679234 2 O pz 18 -0.264566 1 Al pz
21 0.243085 1 Al pz 42 -0.236255 2 O pz
30 0.181140 1 Al dyz 76 -0.172445 3 H pz
Vector 44 Occ=0.000000D+00 E= 6.062397D-01
MO Center= -1.2D-01, -2.8D-02, -7.0D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.035578 1 Al s 51 -2.688078 2 O s
48 -2.017299 2 O px 16 -1.522272 1 Al px
37 -1.282114 1 Al dzz 5 1.167127 1 Al s
19 -1.162681 1 Al px 32 0.950044 1 Al dxx
23 0.811440 1 Al px 26 -0.774719 1 Al dxx
Vector 45 Occ=0.000000D+00 E= 6.085529D-01
MO Center= 7.5D-01, -6.4D-02, 6.9D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.896438 1 Al dyz 36 -1.184315 1 Al dyz
34 -0.239805 1 Al dxz 28 0.217921 1 Al dxz
76 0.166324 3 H pz 50 -0.161760 2 O pz
18 0.052915 1 Al pz 63 -0.051584 2 O dxz
65 0.050882 2 O dyz 54 -0.044631 2 O pz
Vector 46 Occ=0.000000D+00 E= 6.243049D-01
MO Center= 4.2D-01, -7.5D-02, -1.9D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.679979 2 O s 6 -2.469804 1 Al s
16 1.150460 1 Al px 35 1.119007 1 Al dyy
48 1.100628 2 O px 69 -1.041364 3 H s
19 1.018184 1 Al px 29 -0.822950 1 Al dyy
31 0.801315 1 Al dzz 47 -0.799771 2 O s
Vector 47 Occ=0.000000D+00 E= 6.647913D-01
MO Center= 1.7D-02, 6.9D-03, 1.6D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.669040 1 Al s 27 -1.519202 1 Al dxy
19 -1.326460 1 Al px 33 1.248121 1 Al dxy
48 1.093086 2 O px 49 -1.092922 2 O py
68 1.055215 3 H s 53 1.037266 2 O py
52 -1.016445 2 O px 51 -0.957916 2 O s
Vector 48 Occ=0.000000D+00 E= 6.688032D-01
MO Center= 2.4D-01, -6.7D-02, -5.0D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.738460 1 Al dxz 34 -1.308237 1 Al dxz
54 -0.805901 2 O pz 50 0.751481 2 O pz
21 0.415633 1 Al pz 46 -0.349660 2 O pz
63 -0.310034 2 O dxz 30 -0.164273 1 Al dyz
36 0.134609 1 Al dyz 76 -0.116330 3 H pz
Vector 49 Occ=0.000000D+00 E= 7.398165D-01
MO Center= -3.7D-01, -5.7D-02, -1.7D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 5.426936 2 O s 6 -4.739850 1 Al s
47 -3.723490 2 O s 19 3.076938 1 Al px
23 -2.155283 1 Al px 69 -1.805598 3 H s
52 1.699571 2 O px 53 1.338156 2 O py
48 -1.258132 2 O px 43 1.129128 2 O s
Vector 50 Occ=0.000000D+00 E= 8.399960D-01
MO Center= -1.2D+00, 8.3D-01, 9.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -2.753489 3 H s 47 2.512330 2 O s
75 2.158256 3 H py 6 1.446434 1 Al s
68 -1.238724 3 H s 19 -1.048595 1 Al px
52 -0.920075 2 O px 16 -0.873946 1 Al px
53 0.809432 2 O py 23 0.735807 1 Al px
Vector 51 Occ=0.000000D+00 E= 1.011342D+00
MO Center= -9.4D-01, -1.7D-02, -2.3D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.751676 2 O dxz 28 0.404637 1 Al dxz
34 0.397692 1 Al dxz 21 0.298862 1 Al pz
65 0.297902 2 O dyz 18 -0.294901 1 Al pz
25 -0.250995 1 Al pz 54 0.193697 2 O pz
50 0.138167 2 O pz 36 -0.052896 1 Al dyz
Vector 52 Occ=0.000000D+00 E= 1.205298D+00
MO Center= -1.1D+00, 1.8D-01, 2.1D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.975859 2 O dyz 76 -0.896028 3 H pz
50 0.518658 2 O pz 63 -0.359858 2 O dxz
54 0.061456 2 O pz 73 0.055475 3 H pz
46 -0.052184 2 O pz 18 -0.049721 1 Al pz
34 0.045910 1 Al dxz 36 -0.036170 1 Al dyz
Vector 53 Occ=0.000000D+00 E= 1.229474D+00
MO Center= -1.0D+00, 2.1D-01, 7.7D-04, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.884342 2 O dxy 74 -0.937854 3 H px
48 0.701815 2 O px 6 0.694934 1 Al s
69 -0.688508 3 H s 27 0.561682 1 Al dxy
51 0.469023 2 O s 68 0.368397 3 H s
37 -0.361318 1 Al dzz 22 -0.257430 1 Al s
Vector 54 Occ=0.000000D+00 E= 1.297870D+00
MO Center= 7.8D-01, -6.6D-02, 7.7D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.677685 1 Al s 5 8.268508 1 Al s
32 -4.310563 1 Al dxx 35 -4.181950 1 Al dyy
37 -4.191941 1 Al dzz 4 -3.086318 1 Al s
29 -2.825111 1 Al dyy 31 -2.826553 1 Al dzz
26 -2.776805 1 Al dxx 22 -2.359272 1 Al s
Vector 55 Occ=0.000000D+00 E= 1.523260D+00
MO Center= -6.0D-01, 4.6D-02, -6.5D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.330513 2 O s 5 -2.460771 1 Al s
48 1.578860 2 O px 66 -1.257346 2 O dzz
13 1.078174 1 Al px 43 -1.055650 2 O s
69 -0.769660 3 H s 19 -0.751285 1 Al px
31 0.749816 1 Al dzz 29 0.736675 1 Al dyy
Vector 56 Occ=0.000000D+00 E= 1.722288D+00
MO Center= -1.1D+00, 9.7D-02, -1.0D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.338581 3 H s 47 6.821016 2 O s
49 4.377626 2 O py 75 3.010895 3 H py
69 1.543460 3 H s 64 1.416338 2 O dyy
51 -1.304047 2 O s 53 -1.197077 2 O py
66 -1.125259 2 O dzz 62 -0.880720 2 O dxy
Vector 57 Occ=0.000000D+00 E= 2.063670D+00
MO Center= -1.2D+00, 5.8D-01, 5.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.158788 2 O s 6 1.715964 1 Al s
69 -1.605885 3 H s 61 -1.416792 2 O dxx
67 -1.331428 3 H s 68 1.209612 3 H s
19 -1.178123 1 Al px 66 -1.104582 2 O dzz
23 1.047082 1 Al px 70 1.022704 3 H s
Vector 58 Occ=0.000000D+00 E= 2.532267D+00
MO Center= -1.1D+00, -7.0D-04, -2.5D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.921202 2 O s 51 -2.988577 2 O s
64 -2.620203 2 O dyy 66 -2.343319 2 O dzz
61 -2.093045 2 O dxx 69 1.360904 3 H s
43 -1.136838 2 O s 68 -1.008464 3 H s
67 0.798469 3 H s 6 0.728745 1 Al s
Vector 59 Occ=0.000000D+00 E= 3.178505D+00
MO Center= -1.3D+00, 9.0D-01, 1.0D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.237839 3 H pz 76 -0.717631 3 H pz
65 -0.251398 2 O dyz 54 0.203957 2 O pz
46 0.170244 2 O pz 42 -0.152883 2 O pz
36 0.114688 1 Al dyz 63 0.079248 2 O dxz
59 0.048783 2 O dyz 34 0.043655 1 Al dxz
Vector 60 Occ=0.000000D+00 E= 3.271319D+00
MO Center= -1.3D+00, 9.0D-01, 1.0D-02, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.198071 3 H px 47 -0.873664 2 O s
74 -0.805156 3 H px 72 0.404312 3 H py
52 0.391538 2 O px 33 -0.361362 1 Al dxy
19 0.325020 1 Al px 51 0.325289 2 O s
62 -0.275248 2 O dxy 75 -0.248923 3 H py
Vector 61 Occ=0.000000D+00 E= 3.515811D+00
MO Center= -1.2D+00, 6.4D-01, 6.6D-03, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.486877 3 H s 72 1.166359 3 H py
47 -1.115682 2 O s 64 0.943314 2 O dyy
68 -0.840568 3 H s 49 0.657741 2 O py
75 -0.637435 3 H py 53 -0.559632 2 O py
41 0.546282 2 O py 6 -0.445281 1 Al s
Vector 62 Occ=0.000000D+00 E= 4.340026D+00
MO Center= -1.1D+00, -1.4D-02, -2.6D-03, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.546767 2 O pz 42 -1.263221 2 O pz
50 -0.981387 2 O pz 54 0.357576 2 O pz
73 -0.189504 3 H pz 76 0.154033 3 H pz
21 -0.145023 1 Al pz 34 -0.093912 1 Al dxz
18 0.075719 1 Al pz 28 -0.047423 1 Al dxz
Vector 63 Occ=0.000000D+00 E= 4.452505D+00
MO Center= -1.1D+00, -7.5D-03, -2.5D-03, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.907222 2 O s 44 -1.644332 2 O px
48 1.553891 2 O px 40 1.244892 2 O px
6 1.093451 1 Al s 32 -0.756208 1 Al dxx
19 -0.742101 1 Al px 16 0.644803 1 Al px
23 0.542399 1 Al px 43 -0.483103 2 O s
Vector 64 Occ=0.000000D+00 E= 5.136360D+00
MO Center= -1.1D+00, 2.3D-01, 8.9D-04, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.841039 2 O py 68 -1.639177 3 H s
64 1.175933 2 O dyy 41 -1.165087 2 O py
72 0.900879 3 H py 62 -0.578138 2 O dxy
75 0.554630 3 H py 5 0.521923 1 Al s
67 -0.439887 3 H s 44 -0.419493 2 O px
Vector 65 Occ=0.000000D+00 E= 5.533558D+00
MO Center= 7.2D-01, -5.4D-02, 8.0D-04, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.851155 1 Al s 6 3.340904 1 Al s
3 -2.593063 1 Al s 26 -2.063096 1 Al dxx
29 -2.063100 1 Al dyy 31 -2.063177 1 Al dzz
37 -1.829285 1 Al dzz 32 -1.819906 1 Al dxx
35 -1.822379 1 Al dyy 4 1.441718 1 Al s
Vector 66 Occ=0.000000D+00 E= 6.095420D+00
MO Center= -1.1D+00, -1.9D-02, -2.6D-03, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.913799 2 O dxz 63 -0.967529 2 O dxz
59 0.419280 2 O dyz 65 -0.211237 2 O dyz
34 -0.201070 1 Al dxz 18 0.149909 1 Al pz
21 -0.145103 1 Al pz 25 0.116104 1 Al pz
50 -0.074637 2 O pz 54 -0.072900 2 O pz
Vector 67 Occ=0.000000D+00 E= 6.188032D+00
MO Center= -1.1D+00, -1.9D-02, -2.7D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.934020 2 O dyz 65 -1.111548 2 O dyz
57 -0.425694 2 O dxz 76 0.254826 3 H pz
63 0.248548 2 O dxz 50 -0.147219 2 O pz
36 0.039950 1 Al dyz 58 -0.029635 2 O dyy
60 0.028757 2 O dzz 46 0.026774 2 O pz
Vector 68 Occ=0.000000D+00 E= 6.192244D+00
MO Center= -1.1D+00, -1.5D-02, -2.6D-03, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.820970 2 O dxy 62 -1.056849 2 O dxy
60 -0.398791 2 O dzz 58 0.364831 2 O dyy
51 -0.294686 2 O s 5 0.249440 1 Al s
66 0.249363 2 O dzz 74 0.247586 3 H px
6 0.242371 1 Al s 47 -0.215883 2 O s
Vector 69 Occ=0.000000D+00 E= 6.331278D+00
MO Center= -9.8D-01, -2.5D-02, -2.5D-03, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.793431 2 O s 55 -0.975293 2 O dxx
60 0.927719 2 O dzz 66 -0.837196 2 O dzz
16 0.582027 1 Al px 68 -0.566152 3 H s
48 0.550999 2 O px 51 0.481066 2 O s
56 0.446803 2 O dxy 32 -0.408095 1 Al dxx
Vector 70 Occ=0.000000D+00 E= 6.684689D+00
MO Center= -1.1D+00, -6.0D-03, -2.4D-03, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.321917 2 O s 68 -2.145434 3 H s
49 1.541938 2 O py 58 -1.133195 2 O dyy
75 1.083472 3 H py 64 0.883173 2 O dyy
56 0.655414 2 O dxy 61 -0.585174 2 O dxx
62 -0.584727 2 O dxy 55 0.562714 2 O dxx
Vector 71 Occ=0.000000D+00 E= 7.107496D+00
MO Center= 7.6D-01, -6.0D-02, 7.9D-04, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.284314 1 Al pz 21 -1.198737 1 Al pz
9 -1.152208 1 Al pz 15 -0.937046 1 Al pz
25 0.838604 1 Al pz 18 0.833727 1 Al pz
57 -0.107542 2 O dxz 63 0.101735 2 O dxz
Vector 72 Occ=0.000000D+00 E= 7.120399D+00
MO Center= 7.5D-01, -6.1D-02, 7.6D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.280710 1 Al py 20 -1.189569 1 Al py
8 -1.146498 1 Al py 14 -0.949597 1 Al py
17 0.851257 1 Al py 24 0.836268 1 Al py
68 -0.196084 3 H s 47 0.165630 2 O s
56 -0.163347 2 O dxy 69 0.153588 3 H s
Vector 73 Occ=0.000000D+00 E= 7.358099D+00
MO Center= 6.8D-01, -5.9D-02, 6.4D-04, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.316692 1 Al px 13 -1.248052 1 Al px
7 -1.131543 1 Al px 19 -1.039708 1 Al px
16 0.868311 1 Al px 23 0.751100 1 Al px
5 0.639901 1 Al s 47 -0.523469 2 O s
48 -0.436801 2 O px 61 -0.297266 2 O dxx
Vector 74 Occ=0.000000D+00 E= 1.684274D+01
MO Center= -1.1D+00, -2.7D-02, -2.8D-03, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.937630 2 O s 47 5.191760 2 O s
55 -3.301845 2 O dxx 58 -3.284058 2 O dyy
60 -3.299688 2 O dzz 61 -2.519808 2 O dxx
66 -2.531841 2 O dzz 64 -2.518058 2 O dyy
39 -1.980045 2 O s 51 -1.581763 2 O s
Vector 75 Occ=0.000000D+00 E= 6.517302D+01
MO Center= -1.1D+00, -2.6D-02, -2.8D-03, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.388063 2 O s 47 5.022007 2 O s
39 -4.263656 2 O s 38 2.695528 2 O s
55 -2.277608 2 O dxx 58 -2.261714 2 O dyy
60 -2.271654 2 O dzz 64 -2.224234 2 O dyy
66 -2.216160 2 O dzz 61 -2.195840 2 O dxx
Vector 76 Occ=0.000000D+00 E= 1.213320D+02
MO Center= 7.6D-01, -6.0D-02, 8.0D-04, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.878918 1 Al s 1 -1.562560 1 Al s
3 -1.395532 1 Al s 5 0.944532 1 Al s
4 0.667486 1 Al s 6 0.626724 1 Al s
26 -0.437364 1 Al dxx 29 -0.430738 1 Al dyy
31 -0.430497 1 Al dzz 32 -0.356318 1 Al dxx
center of mass
--------------
x = 0.08782895 y = -0.04288364 z = -0.00043501
moments of inertia (a.u.)
------------------
3.518001642153 7.470482846681 -0.172234289211
7.470482846681 127.185270310938 -0.035084837821
-0.172234289211 -0.035084837821 130.701478007409
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -10.000000 -10.000000 22.000000
1 1 0 0 2.689335 1.344668 1.344668 0.000000
1 0 1 0 0.341584 0.170792 0.170792 -0.000000
1 0 0 1 0.011920 0.005960 0.005960 -0.000000
2 2 0 0 0.815190 -32.475278 -32.475278 65.765746
2 1 1 0 -2.623263 1.649015 1.649015 -5.921292
2 1 0 1 -0.019026 -0.038931 -0.038931 0.058836
2 0 2 0 -5.671087 -4.525061 -4.525061 3.379036
2 0 1 1 0.026142 -0.005175 -0.005175 0.036492
2 0 0 2 -7.872890 -3.936778 -3.936778 0.000666
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 20
Alpha electrons : 10
Beta electrons : 10
Charge : 2
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 76
number of shells: 32
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Al 1.25 88 12.0 590
O 0.60 49 10.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 182
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 1.436754 -0.114232 0.001507 0.047177 0.006734 0.000225
2 O -2.027000 -0.037906 -0.005050 -0.063350 -0.000497 -0.000184
3 H -2.461807 1.788268 0.020802 0.016172 -0.006237 -0.000041
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 1.44 |
----------------------------------------
| WALL | 0.00 | 1.74 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -317.13223890 0.0D+00 0.04701 0.02891 0.00000 0.00000 20.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.83339 0.04701
2 Stretch 2 3 0.99348 -0.00980
3 Bend 1 2 3 104.65196 -0.01421
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Al 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 20
Alpha electrons : 10
Beta electrons : 10
Charge : 2
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 76
number of shells: 32
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Al 1.25 88 12.0 590
O 0.60 49 10.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 182
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Time after variat. SCF: 20.6
Time prior to 1st pass: 20.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255786
Stack Space remaining (MW): 62.26 62258668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -317.1376771225 -3.55D+02 3.17D-03 1.04D-02 20.9
d= 0,ls=0.0,diis 2 -317.1352429724 2.43D-03 2.85D-03 3.68D-02 21.3
d= 0,ls=0.0,diis 3 -317.1363475332 -1.10D-03 1.50D-03 2.72D-02 21.7
d= 0,ls=0.0,diis 4 -317.1396752246 -3.33D-03 2.39D-04 2.44D-04 22.1
d= 0,ls=0.0,diis 5 -317.1397019777 -2.68D-05 7.99D-05 5.94D-05 22.6
d= 0,ls=0.0,diis 6 -317.1397104471 -8.47D-06 4.72D-06 1.44D-07 23.0
d= 0,ls=0.0,diis 7 -317.1397104652 -1.80D-08 6.75D-07 9.49D-09 23.4
Total DFT energy = -317.139710465156
One electron energy = -503.755044267375
Coulomb energy = 175.254959508575
Exchange-Corr. energy = -26.792644530950
Nuclear repulsion energy = 38.153018824594
Numeric. integr. density = 20.000001207267
Total iterative time = 2.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-5.611092D+01
MO Center= 7.5D-01, -8.5D-02, 4.2D-04, r^2= 5.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.644166 1 Al s 1 0.419331 1 Al s
Vector 2 Occ=2.000000D+00 E=-1.932137D+01
MO Center= -1.0D+00, -4.0D-04, -2.3D-03, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.553198 2 O s 39 0.462353 2 O s
47 0.032088 2 O s
Vector 3 Occ=2.000000D+00 E=-4.651597D+00
MO Center= 7.6D-01, -8.7D-02, 4.1D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.555936 1 Al s 4 0.557505 1 Al s
2 -0.294517 1 Al s 1 -0.114875 1 Al s
Vector 4 Occ=2.000000D+00 E=-3.255559D+00
MO Center= 7.5D-01, -8.4D-02, 4.4D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.671821 1 Al py 8 0.433265 1 Al py
10 0.050700 1 Al px 14 0.049068 1 Al py
7 0.032644 1 Al px
Vector 5 Occ=2.000000D+00 E=-3.254248D+00
MO Center= 7.5D-01, -8.5D-02, 4.2D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.673714 1 Al pz 9 0.434593 1 Al pz
15 0.048977 1 Al pz
Vector 6 Occ=2.000000D+00 E=-3.250867D+00
MO Center= 7.5D-01, -8.5D-02, 4.1D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.670969 1 Al px 7 0.433440 1 Al px
11 -0.050447 1 Al py 13 0.049836 1 Al px
8 -0.032628 1 Al py
Vector 7 Occ=2.000000D+00 E=-1.420885D+00
MO Center= -9.5D-01, 1.5D-01, 1.6D-04, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.563690 2 O s 47 0.377381 2 O s
39 -0.185785 2 O s 38 -0.122095 2 O s
67 0.092651 3 H s 45 0.069671 2 O py
68 0.058629 3 H s 5 0.057980 1 Al s
48 0.052023 2 O px 13 -0.046223 1 Al px
Vector 8 Occ=2.000000D+00 E=-9.648414D-01
MO Center= -8.1D-01, 7.4D-02, -7.1D-04, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.290497 1 Al s 44 0.262292 2 O px
45 -0.253973 2 O py 48 0.206723 2 O px
68 -0.179268 3 H s 40 0.176750 2 O px
41 -0.175373 2 O py 49 -0.169783 2 O py
67 -0.148897 3 H s 4 -0.135467 1 Al s
Vector 9 Occ=2.000000D+00 E=-8.579262D-01
MO Center= -6.5D-01, 3.9D-02, -8.5D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.417993 1 Al s 45 0.275740 2 O py
49 0.232387 2 O py 44 0.224810 2 O px
43 -0.215873 2 O s 41 0.191620 2 O py
48 0.178846 2 O px 4 -0.171342 1 Al s
40 0.151480 2 O px 47 -0.145347 2 O s
Vector 10 Occ=2.000000D+00 E=-7.982623D-01
MO Center= -8.9D-01, 1.8D-02, -1.7D-03, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.432357 2 O pz 50 0.380229 2 O pz
42 0.295642 2 O pz 15 0.112683 1 Al pz
18 0.103750 1 Al pz 34 -0.091334 1 Al dxz
28 -0.055100 1 Al dxz 12 -0.051440 1 Al pz
63 0.046967 2 O dxz 9 -0.033371 1 Al pz
Vector 11 Occ=0.000000D+00 E=-7.709700D-01
MO Center= 7.0D-01, -1.3D-01, -3.1D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.692586 1 Al s 13 0.247204 1 Al px
44 -0.243059 2 O px 4 -0.236735 1 Al s
48 -0.216990 2 O px 3 -0.163464 1 Al s
40 -0.162891 2 O px 6 0.160220 1 Al s
16 0.134902 1 Al px 10 -0.105593 1 Al px
Vector 12 Occ=0.000000D+00 E=-5.848467D-01
MO Center= 8.2D-01, -5.0D-02, 1.1D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.625464 1 Al py 14 0.460412 1 Al py
11 -0.188441 1 Al py 8 -0.124442 1 Al py
33 0.098271 1 Al dxy 45 -0.094564 2 O py
49 -0.077908 2 O py 68 -0.064402 3 H s
41 -0.063572 2 O py 48 -0.051952 2 O px
Vector 13 Occ=0.000000D+00 E=-5.763046D-01
MO Center= 8.1D-01, -7.4D-02, 7.1D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.621203 1 Al pz 15 0.453696 1 Al pz
12 -0.184916 1 Al pz 46 -0.147062 2 O pz
50 -0.140888 2 O pz 34 0.133724 1 Al dxz
9 -0.122180 1 Al pz 42 -0.100008 2 O pz
28 0.062327 1 Al dxz 21 0.045026 1 Al pz
Vector 14 Occ=0.000000D+00 E=-4.886247D-01
MO Center= 6.4D-01, 2.5D-02, 1.8D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.693500 1 Al px 6 -0.379405 1 Al s
47 0.363992 2 O s 51 0.348194 2 O s
13 0.316591 1 Al px 19 0.279737 1 Al px
5 -0.236904 1 Al s 32 0.224435 1 Al dxx
69 -0.212516 3 H s 43 0.201498 2 O s
Vector 15 Occ=0.000000D+00 E=-3.700685D-01
MO Center= -8.2D-01, 9.7D-01, 1.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.187510 3 H s 47 -0.520094 2 O s
68 0.427255 3 H s 5 -0.381009 1 Al s
51 -0.357757 2 O s 49 -0.309727 2 O py
53 -0.293980 2 O py 70 0.285951 3 H s
37 -0.261530 1 Al dzz 52 0.225923 2 O px
Vector 16 Occ=0.000000D+00 E=-3.054091D-01
MO Center= 9.7D-01, -5.6D-02, 1.3D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.012987 1 Al s 51 1.012676 2 O s
5 -0.869350 1 Al s 69 -0.834550 3 H s
35 -0.494986 1 Al dyy 53 0.467226 2 O py
37 0.458946 1 Al dzz 16 0.196341 1 Al px
19 0.170328 1 Al px 4 0.142358 1 Al s
Vector 17 Occ=0.000000D+00 E=-2.988837D-01
MO Center= 7.2D-01, -5.4D-02, 8.2D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.544853 1 Al dyz 30 0.312924 1 Al dyz
34 -0.095172 1 Al dxz 50 -0.077337 2 O pz
54 0.064857 2 O pz 76 0.055438 3 H pz
25 0.037046 1 Al pz 46 -0.029212 2 O pz
21 -0.027486 1 Al pz 65 0.026274 2 O dyz
Vector 18 Occ=0.000000D+00 E=-2.934380D-01
MO Center= 8.4D-01, -1.9D-01, -8.6D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.910583 2 O s 22 -0.700777 1 Al s
5 0.661124 1 Al s 6 -0.656841 1 Al s
35 -0.565104 1 Al dyy 37 0.484229 1 Al dzz
47 -0.371451 2 O s 53 0.341495 2 O py
23 -0.259356 1 Al px 69 -0.220315 3 H s
Vector 19 Occ=0.000000D+00 E=-2.815852D-01
MO Center= 6.5D-01, -4.6D-02, 7.7D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.404452 1 Al dxy 69 0.658759 3 H s
51 -0.646219 2 O s 53 -0.638434 2 O py
22 0.502403 1 Al s 70 -0.461921 3 H s
20 0.427812 1 Al py 23 -0.402460 1 Al px
49 0.340134 2 O py 27 0.297459 1 Al dxy
Vector 20 Occ=0.000000D+00 E=-2.661785D-01
MO Center= 4.7D-01, -8.6D-02, -2.2D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.407859 1 Al dxz 21 0.545038 1 Al pz
54 -0.489463 2 O pz 50 0.398354 2 O pz
25 -0.336779 1 Al pz 28 0.286290 1 Al dxz
46 0.177245 2 O pz 42 0.136857 2 O pz
36 0.119358 1 Al dyz 18 -0.098989 1 Al pz
Vector 21 Occ=0.000000D+00 E=-2.454415D-01
MO Center= 5.2D-01, -8.1D-02, -4.5D-05, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.701081 1 Al pz 18 -0.386726 1 Al pz
15 -0.370272 1 Al pz 21 0.363115 1 Al pz
34 0.199576 1 Al dxz 54 0.193878 2 O pz
12 0.104313 1 Al pz 36 -0.077391 1 Al dyz
9 0.067454 1 Al pz 50 -0.037754 2 O pz
Vector 22 Occ=0.000000D+00 E=-2.419499D-01
MO Center= 2.2D-01, -3.3D-01, -4.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -0.729636 2 O s 24 0.699668 1 Al py
6 0.588566 1 Al s 23 0.577601 1 Al px
19 -0.512897 1 Al px 47 0.412995 2 O s
14 -0.330283 1 Al py 20 0.316918 1 Al py
17 -0.297478 1 Al py 70 -0.226871 3 H s
Vector 23 Occ=0.000000D+00 E=-2.127100D-01
MO Center= 8.3D-01, -1.3D-01, -1.5D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 -1.473081 1 Al px 22 1.361397 1 Al s
6 -0.818423 1 Al s 69 -0.811375 3 H s
70 -0.687650 3 H s 24 0.643102 1 Al py
51 0.545514 2 O s 16 0.489608 1 Al px
13 0.300547 1 Al px 47 0.254582 2 O s
Vector 24 Occ=0.000000D+00 E=-1.827654D-01
MO Center= -1.2D+00, 2.6D-01, 1.1D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.727149 2 O s 19 1.543325 1 Al px
70 1.511671 3 H s 6 -1.353009 1 Al s
69 -1.257449 3 H s 5 0.686260 1 Al s
22 -0.648431 1 Al s 52 -0.540125 2 O px
47 -0.449461 2 O s 16 -0.435681 1 Al px
Vector 25 Occ=0.000000D+00 E=-1.430255D-01
MO Center= -7.1D-01, 3.8D-01, 4.0D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.452111 2 O s 19 2.268821 1 Al px
47 -2.152209 2 O s 23 -1.790294 1 Al px
70 -1.716232 3 H s 6 -1.647196 1 Al s
20 1.008025 1 Al py 22 0.708078 1 Al s
52 0.684672 2 O px 33 -0.628727 1 Al dxy
Vector 26 Occ=0.000000D+00 E=-1.378432D-01
MO Center= -5.7D-01, 2.6D-02, -8.9D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.570455 2 O pz 34 1.163648 1 Al dxz
21 -1.121365 1 Al pz 28 0.227151 1 Al dxz
25 0.205948 1 Al pz 50 -0.206316 2 O pz
18 -0.197298 1 Al pz 15 0.104553 1 Al pz
76 0.087414 3 H pz 36 -0.082527 1 Al dyz
Vector 27 Occ=0.000000D+00 E=-1.157031D-01
MO Center= 2.0D+00, -5.5D-03, 4.4D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.746321 1 Al s 19 3.804739 1 Al px
23 -3.708229 1 Al px 22 -2.243348 1 Al s
51 -1.339857 2 O s 5 -1.328561 1 Al s
52 -1.174623 2 O px 16 -0.759331 1 Al px
70 -0.743756 3 H s 32 -0.721905 1 Al dxx
Vector 28 Occ=0.000000D+00 E=-1.073692D-01
MO Center= -5.0D-01, -3.1D-01, -5.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.665047 2 O s 20 -3.132452 1 Al py
22 -3.100375 1 Al s 24 2.338183 1 Al py
52 2.001033 2 O px 70 1.923810 3 H s
6 1.688910 1 Al s 19 1.394477 1 Al px
5 -1.305429 1 Al s 69 -1.217505 3 H s
Vector 29 Occ=0.000000D+00 E=-1.019951D-01
MO Center= 7.4D-01, -8.7D-02, 3.6D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.930599 1 Al pz 25 -6.234889 1 Al pz
18 -0.787506 1 Al pz 15 -0.318430 1 Al pz
34 -0.129126 1 Al dxz 54 -0.113932 2 O pz
20 -0.101797 1 Al py 24 0.091583 1 Al py
12 0.089615 1 Al pz 9 0.060638 1 Al pz
Vector 30 Occ=0.000000D+00 E=-9.907399D-02
MO Center= 8.2D-01, 2.2D-01, 5.1D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.976846 1 Al py 24 -5.865619 1 Al py
51 2.614648 2 O s 69 -1.886771 3 H s
22 -1.868253 1 Al s 70 1.851122 3 H s
52 0.993735 2 O px 17 -0.893189 1 Al py
53 0.856331 2 O py 5 -0.589805 1 Al s
Vector 31 Occ=0.000000D+00 E=-8.089245D-02
MO Center= -7.9D-01, -1.1D-01, -3.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 6.002469 1 Al px 23 -5.098798 1 Al px
6 -4.841900 1 Al s 69 3.623102 3 H s
53 -2.390195 2 O py 51 -1.965854 2 O s
22 1.766477 1 Al s 52 1.712908 2 O px
5 1.182642 1 Al s 20 0.854640 1 Al py
Vector 32 Occ=0.000000D+00 E=-7.382807D-02
MO Center= -8.1D-02, -3.2D-01, -4.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.762559 1 Al s 23 5.568762 1 Al px
51 -5.540327 2 O s 19 -5.223145 1 Al px
22 -4.139936 1 Al s 69 3.224341 3 H s
53 -3.100632 2 O py 70 2.837978 3 H s
20 2.597294 1 Al py 24 -2.405490 1 Al py
Vector 33 Occ=0.000000D+00 E= 3.887685D-02
MO Center= -5.9D-02, 1.2D-01, 1.6D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 9.806395 2 O s 6 -8.865833 1 Al s
19 4.814798 1 Al px 16 3.294270 1 Al px
23 -3.091623 1 Al px 52 2.824373 2 O px
69 -2.835589 3 H s 32 -1.741142 1 Al dxx
22 1.227986 1 Al s 35 1.076119 1 Al dyy
Vector 34 Occ=0.000000D+00 E= 1.150983D-01
MO Center= -1.3D+00, 9.1D-01, 1.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.087210 1 Al s 69 -4.661724 3 H s
19 -3.061494 1 Al px 51 -3.022057 2 O s
16 -2.716666 1 Al px 23 2.667777 1 Al px
52 -2.427340 2 O px 70 2.149204 3 H s
22 -1.854051 1 Al s 68 1.788686 3 H s
Vector 35 Occ=0.000000D+00 E= 2.341850D-01
MO Center= 1.0D-01, 8.0D-02, 1.4D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.911371 1 Al px 19 -4.585243 1 Al px
23 3.805318 1 Al px 51 3.476015 2 O s
20 2.757689 1 Al py 24 -2.295106 1 Al py
47 2.250416 2 O s 52 2.040939 2 O px
32 -1.921515 1 Al dxx 69 -1.768873 3 H s
Vector 36 Occ=0.000000D+00 E= 2.415967D-01
MO Center= -1.3D+00, 7.0D-01, 7.5D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.144995 3 H pz 21 -0.617967 1 Al pz
25 0.559399 1 Al pz 54 -0.543703 2 O pz
18 0.522519 1 Al pz 34 -0.369668 1 Al dxz
50 -0.325215 2 O pz 30 -0.201998 1 Al dyz
65 0.174976 2 O dyz 15 -0.152132 1 Al pz
Vector 37 Occ=0.000000D+00 E= 2.587452D-01
MO Center= 1.1D+00, 5.5D-01, 1.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.487226 1 Al s 20 5.114534 1 Al py
24 -3.749852 1 Al py 17 -2.555361 1 Al py
16 -2.247370 1 Al px 19 2.247144 1 Al px
22 -1.770157 1 Al s 14 1.459648 1 Al py
23 -1.426328 1 Al px 37 -1.350802 1 Al dzz
Vector 38 Occ=0.000000D+00 E= 2.626809D-01
MO Center= 7.9D-01, -8.3D-02, 6.7D-04, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.280389 1 Al pz 25 -4.490085 1 Al pz
18 -3.298426 1 Al pz 15 1.869106 1 Al pz
12 -0.261917 1 Al pz 9 -0.149757 1 Al pz
54 -0.147416 2 O pz 50 0.113979 2 O pz
76 0.099585 3 H pz 20 -0.092423 1 Al py
Vector 39 Occ=0.000000D+00 E= 2.633686D-01
MO Center= 8.5D-01, -8.9D-01, -1.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.102911 1 Al s 32 -3.692875 1 Al dxx
22 -3.546859 1 Al s 35 -3.112339 1 Al dyy
37 -3.120244 1 Al dzz 20 -2.552965 1 Al py
24 1.646293 1 Al py 17 1.485563 1 Al py
4 -1.139048 1 Al s 14 -0.828157 1 Al py
Vector 40 Occ=0.000000D+00 E= 3.640163D-01
MO Center= -8.6D-01, 5.7D-01, 6.5D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.841150 1 Al s 19 -2.347624 1 Al px
23 1.532527 1 Al px 16 1.222697 1 Al px
74 1.143602 3 H px 17 -1.104904 1 Al py
20 1.108093 1 Al py 32 -1.032533 1 Al dxx
53 0.968086 2 O py 52 -0.952881 2 O px
Vector 41 Occ=0.000000D+00 E= 4.200082D-01
MO Center= -4.2D-01, 1.0D-01, 5.6D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.177077 2 O s 49 3.213655 2 O py
68 -2.729873 3 H s 6 2.008891 1 Al s
51 -1.740549 2 O s 75 1.462702 3 H py
23 1.314693 1 Al px 19 -1.291027 1 Al px
33 1.287016 1 Al dxy 22 -1.265410 1 Al s
Vector 42 Occ=0.000000D+00 E= 5.113722D-01
MO Center= -4.6D-01, -7.1D-02, -2.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.736834 2 O pz 34 1.103633 1 Al dxz
28 -0.786112 1 Al dxz 46 -0.718653 2 O pz
54 -0.626540 2 O pz 18 -0.287175 1 Al pz
42 -0.233911 2 O pz 21 0.232701 1 Al pz
30 0.202689 1 Al dyz 76 -0.189846 3 H pz
Vector 43 Occ=0.000000D+00 E= 5.140500D-01
MO Center= -8.6D-01, -3.3D-01, -6.8D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.346636 2 O s 51 -2.968332 2 O s
43 -2.491570 2 O s 64 -1.195771 2 O dyy
66 -1.123663 2 O dzz 61 -1.078395 2 O dxx
69 1.037654 3 H s 16 0.957786 1 Al px
32 -0.878289 1 Al dxx 6 -0.740436 1 Al s
Vector 44 Occ=0.000000D+00 E= 6.101427D-01
MO Center= 7.4D-01, -8.7D-02, 3.6D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.887312 1 Al dyz 36 -1.169584 1 Al dyz
34 -0.307007 1 Al dxz 28 0.285371 1 Al dxz
76 0.154502 3 H pz 50 -0.140622 2 O pz
54 -0.073017 2 O pz 63 -0.071763 2 O dxz
18 0.057637 1 Al pz 65 0.056894 2 O dyz
Vector 45 Occ=0.000000D+00 E= 6.150182D-01
MO Center= 4.4D-01, -6.7D-02, 3.1D-06, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.407450 1 Al s 48 -1.366275 2 O px
37 -1.098384 1 Al dzz 16 -0.959978 1 Al px
47 -0.914328 2 O s 5 0.874478 1 Al s
29 -0.857568 1 Al dyy 31 0.782363 1 Al dzz
69 -0.659825 3 H s 32 0.617666 1 Al dxx
Vector 46 Occ=0.000000D+00 E= 6.329330D-01
MO Center= 2.7D-02, -1.0D-01, -1.5D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.781409 2 O s 6 -4.195940 1 Al s
16 2.083817 1 Al px 48 2.041208 2 O px
19 1.632987 1 Al px 5 -1.513671 1 Al s
35 1.383164 1 Al dyy 32 -1.134226 1 Al dxx
23 -1.072157 1 Al px 26 0.875413 1 Al dxx
Vector 47 Occ=0.000000D+00 E= 6.665376D-01
MO Center= 1.5D-01, -7.5D-02, -7.6D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.676189 1 Al dxz 34 -1.289537 1 Al dxz
54 -0.854789 2 O pz 50 0.806349 2 O pz
21 0.477238 1 Al pz 63 -0.404559 2 O dxz
46 -0.371178 2 O pz 30 -0.234578 1 Al dyz
36 0.187674 1 Al dyz 25 -0.143113 1 Al pz
Vector 48 Occ=0.000000D+00 E= 6.758400D-01
MO Center= -1.3D-01, -3.2D-02, -7.7D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.635356 1 Al s 19 -1.985552 1 Al px
48 1.590150 2 O px 51 -1.401178 2 O s
27 -1.290351 1 Al dxy 52 -1.296159 2 O px
47 1.107307 2 O s 23 1.083675 1 Al px
49 -1.082426 2 O py 53 1.066510 2 O py
Vector 49 Occ=0.000000D+00 E= 7.386773D-01
MO Center= -2.8D-01, -5.0D-02, -1.4D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.881241 2 O s 6 -4.262682 1 Al s
47 -3.530184 2 O s 19 2.704106 1 Al px
69 -2.007521 3 H s 23 -1.977601 1 Al px
53 1.631669 2 O py 27 -1.160630 1 Al dxy
48 -1.161579 2 O px 33 1.113199 1 Al dxy
Vector 50 Occ=0.000000D+00 E= 8.305473D-01
MO Center= -1.3D+00, 8.5D-01, 9.7D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.794964 3 H s 47 -2.423772 2 O s
75 -2.068869 3 H py 6 -1.796472 1 Al s
19 1.146881 1 Al px 68 1.142714 3 H s
52 1.045806 2 O px 16 0.941289 1 Al px
23 -0.834061 1 Al px 74 0.830182 3 H px
Vector 51 Occ=0.000000D+00 E= 1.024373D+00
MO Center= -8.5D-01, 8.3D-03, -1.8D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.674133 2 O dxz 65 0.547612 2 O dyz
28 0.543626 1 Al dxz 34 0.320522 1 Al dxz
21 0.260880 1 Al pz 18 -0.257762 1 Al pz
50 0.234128 2 O pz 25 -0.215511 1 Al pz
54 0.155030 2 O pz 76 -0.110070 3 H pz
Vector 52 Occ=0.000000D+00 E= 1.193145D+00
MO Center= -1.1D+00, 1.9D-01, 4.3D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.896493 2 O dyz 76 -0.871912 3 H pz
63 -0.619150 2 O dxz 50 0.484023 2 O pz
28 -0.128603 1 Al dxz 54 0.074410 2 O pz
34 0.072802 1 Al dxz 36 -0.066447 1 Al dyz
18 -0.065854 1 Al pz 73 0.055938 3 H pz
Vector 53 Occ=0.000000D+00 E= 1.215748D+00
MO Center= -9.5D-01, 2.4D-01, 1.4D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 1.700899 2 O dxy 51 1.130918 2 O s
48 0.975844 2 O px 69 -0.878585 3 H s
74 -0.880625 3 H px 47 0.694999 2 O s
6 0.657124 1 Al s 27 0.659669 1 Al dxy
32 -0.607343 1 Al dxx 66 -0.489486 2 O dzz
Vector 54 Occ=0.000000D+00 E= 1.300157D+00
MO Center= 7.8D-01, -9.2D-02, 3.9D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.535909 1 Al s 5 8.427124 1 Al s
32 -4.336375 1 Al dxx 35 -4.189170 1 Al dyy
37 -4.192770 1 Al dzz 4 -3.115781 1 Al s
29 -2.876622 1 Al dyy 31 -2.883979 1 Al dzz
26 -2.703794 1 Al dxx 22 -2.313044 1 Al s
Vector 55 Occ=0.000000D+00 E= 1.599096D+00
MO Center= -6.3D-01, 6.7D-02, -4.1D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.684380 2 O s 5 -1.952266 1 Al s
48 1.674692 2 O px 66 -1.274872 2 O dzz
13 1.215643 1 Al px 43 -1.132982 2 O s
69 -0.887988 3 H s 64 -0.878122 2 O dyy
19 -0.847908 1 Al px 23 0.656979 1 Al px
Vector 56 Occ=0.000000D+00 E= 1.724415D+00
MO Center= -1.1D+00, 1.1D-01, -7.7D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.027937 3 H s 47 6.738923 2 O s
49 4.253790 2 O py 75 2.905615 3 H py
62 -1.351714 2 O dxy 64 1.293374 2 O dyy
69 1.299066 3 H s 51 -1.180583 2 O s
66 -1.163770 2 O dzz 48 -1.153811 2 O px
Vector 57 Occ=0.000000D+00 E= 2.069156D+00
MO Center= -1.2D+00, 6.1D-01, 6.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.224972 2 O s 68 1.684178 3 H s
69 -1.622909 3 H s 6 1.568048 1 Al s
67 -1.363016 3 H s 61 -1.325628 2 O dxx
19 -1.092058 1 Al px 23 0.977321 1 Al px
70 0.980858 3 H s 66 -0.886502 2 O dzz
Vector 58 Occ=0.000000D+00 E= 2.532128D+00
MO Center= -1.1D+00, 2.2D-02, -2.0D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.190846 2 O s 51 -2.925719 2 O s
64 -2.622854 2 O dyy 66 -2.392903 2 O dzz
61 -2.165485 2 O dxx 69 1.293316 3 H s
43 -1.189567 2 O s 68 -0.954588 3 H s
19 -0.828671 1 Al px 6 0.816724 1 Al s
Vector 59 Occ=0.000000D+00 E= 3.187983D+00
MO Center= -1.3D+00, 9.1D-01, 1.0D-02, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.238217 3 H pz 76 -0.731525 3 H pz
54 0.226254 2 O pz 65 -0.213861 2 O dyz
46 0.170427 2 O pz 42 -0.150581 2 O pz
63 0.108264 2 O dxz 36 0.104745 1 Al dyz
34 0.082817 1 Al dxz 18 -0.051338 1 Al pz
Vector 60 Occ=0.000000D+00 E= 3.273001D+00
MO Center= -1.3D+00, 9.0D-01, 1.0D-02, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.136095 3 H px 74 -0.764751 3 H px
47 -0.629203 2 O s 72 0.542229 3 H py
6 -0.537959 1 Al s 52 0.505097 2 O px
51 0.442376 2 O s 19 0.399649 1 Al px
75 -0.357248 3 H py 33 -0.326576 1 Al dxy
Vector 61 Occ=0.000000D+00 E= 3.496572D+00
MO Center= -1.3D+00, 6.4D-01, 6.6D-03, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.499960 3 H s 47 -1.333164 2 O s
72 1.101122 3 H py 64 0.934231 2 O dyy
68 -0.817327 3 H s 49 0.655185 2 O py
75 -0.605302 3 H py 53 -0.592277 2 O py
6 -0.560318 1 Al s 41 0.544418 2 O py
Vector 62 Occ=0.000000D+00 E= 4.341126D+00
MO Center= -1.0D+00, 4.9D-03, -2.2D-03, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.548907 2 O pz 42 -1.263961 2 O pz
50 -0.994027 2 O pz 54 0.355448 2 O pz
73 -0.184524 3 H pz 21 -0.165991 1 Al pz
76 0.156465 3 H pz 34 -0.115271 1 Al dxz
18 0.089802 1 Al pz 28 -0.043617 1 Al dxz
Vector 63 Occ=0.000000D+00 E= 4.448294D+00
MO Center= -1.0D+00, 1.7D-02, -2.0D-03, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.920329 2 O s 44 -1.595707 2 O px
48 1.584232 2 O px 40 1.208315 2 O px
6 0.997042 1 Al s 32 -0.873933 1 Al dxx
16 0.827867 1 Al px 19 -0.712575 1 Al px
23 0.545614 1 Al px 43 -0.499708 2 O s
Vector 64 Occ=0.000000D+00 E= 5.101669D+00
MO Center= -1.1D+00, 2.4D-01, 1.2D-03, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.721259 2 O py 68 -1.389343 3 H s
41 -1.118914 2 O py 64 1.014834 2 O dyy
72 0.858830 3 H py 62 -0.734429 2 O dxy
5 0.656832 1 Al s 44 -0.588912 2 O px
3 -0.420108 1 Al s 75 0.421134 3 H py
Vector 65 Occ=0.000000D+00 E= 5.551890D+00
MO Center= 7.0D-01, -7.4D-02, 4.6D-04, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.813583 1 Al s 6 3.270880 1 Al s
3 -2.582928 1 Al s 26 -2.065261 1 Al dxx
29 -2.043359 1 Al dyy 31 -2.045234 1 Al dzz
35 -1.803392 1 Al dyy 37 -1.808610 1 Al dzz
32 -1.790440 1 Al dxx 4 1.446840 1 Al s
Vector 66 Occ=0.000000D+00 E= 6.100904D+00
MO Center= -1.0D+00, 8.9D-04, -2.2D-03, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.816157 2 O dxz 63 -0.921111 2 O dxz
59 0.735765 2 O dyz 65 -0.374208 2 O dyz
34 -0.196150 1 Al dxz 18 0.145670 1 Al pz
21 -0.134905 1 Al pz 25 0.108708 1 Al pz
50 -0.099337 2 O pz 54 -0.072640 2 O pz
Vector 67 Occ=0.000000D+00 E= 6.181811D+00
MO Center= -1.0D+00, 7.7D-03, -2.1D-03, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.623516 2 O dxy 62 -0.923116 2 O dxy
60 -0.612510 2 O dzz 51 -0.545599 2 O s
58 0.481900 2 O dyy 47 -0.406769 2 O s
66 0.387548 2 O dzz 6 0.360225 1 Al s
5 0.331697 1 Al s 48 -0.262112 2 O px
Vector 68 Occ=0.000000D+00 E= 6.185275D+00
MO Center= -1.0D+00, -6.8D-04, -2.3D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.834938 2 O dyz 65 -1.049600 2 O dyz
57 -0.743974 2 O dxz 63 0.427927 2 O dxz
76 0.236060 3 H pz 50 -0.122678 2 O pz
36 0.047060 1 Al dyz 21 0.037793 1 Al pz
34 0.033458 1 Al dxz 28 0.031995 1 Al dxz
Vector 69 Occ=0.000000D+00 E= 6.392478D+00
MO Center= -9.6D-01, -7.8D-03, -2.2D-03, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.043790 2 O s 55 -0.974472 2 O dxx
60 0.847452 2 O dzz 66 -0.842760 2 O dzz
56 0.752296 2 O dxy 68 -0.606206 3 H s
48 0.550107 2 O px 16 0.543586 1 Al px
62 -0.500747 2 O dxy 43 -0.442293 2 O s
Vector 70 Occ=0.000000D+00 E= 6.670383D+00
MO Center= -1.0D+00, 5.5D-03, -2.2D-03, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.065271 3 H s 47 1.990661 2 O s
49 1.474119 2 O py 58 -1.083737 2 O dyy
75 1.017805 3 H py 64 0.904836 2 O dyy
56 0.878962 2 O dxy 62 -0.807897 2 O dxy
48 -0.730895 2 O px 55 0.590865 2 O dxx
Vector 71 Occ=0.000000D+00 E= 7.113746D+00
MO Center= 7.5D-01, -8.5D-02, 4.1D-04, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.284536 1 Al pz 21 -1.196249 1 Al pz
9 -1.151950 1 Al pz 15 -0.938835 1 Al pz
25 0.836856 1 Al pz 18 0.832397 1 Al pz
63 0.121332 2 O dxz 57 -0.119876 2 O dxz
Vector 72 Occ=0.000000D+00 E= 7.126838D+00
MO Center= 7.4D-01, -8.5D-02, 3.9D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.278513 1 Al py 20 -1.176408 1 Al py
8 -1.144047 1 Al py 14 -0.949322 1 Al py
17 0.846642 1 Al py 24 0.826119 1 Al py
56 -0.177320 2 O dxy 62 0.172432 2 O dxy
69 0.147495 3 H s 68 -0.136507 3 H s
Vector 73 Occ=0.000000D+00 E= 7.365411D+00
MO Center= 7.0D-01, -8.3D-02, 3.4D-04, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.324912 1 Al px 13 -1.299375 1 Al px
7 -1.136096 1 Al px 19 -1.038598 1 Al px
16 0.889623 1 Al px 23 0.747980 1 Al px
5 0.680665 1 Al s 47 -0.618948 2 O s
48 -0.435214 2 O px 61 -0.300368 2 O dxx
Vector 74 Occ=0.000000D+00 E= 1.686187D+01
MO Center= -1.0D+00, -7.3D-03, -2.4D-03, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.922304 2 O s 47 5.266922 2 O s
55 -3.300774 2 O dxx 58 -3.286933 2 O dyy
60 -3.302358 2 O dzz 61 -2.539831 2 O dxx
64 -2.544173 2 O dyy 66 -2.542209 2 O dzz
39 -1.980651 2 O s 51 -1.587013 2 O s
Vector 75 Occ=0.000000D+00 E= 6.526991D+01
MO Center= -1.0D+00, -7.6D-03, -2.4D-03, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.388645 2 O s 47 5.108287 2 O s
39 -4.271298 2 O s 38 2.697212 2 O s
55 -2.283214 2 O dxx 58 -2.270061 2 O dyy
60 -2.280771 2 O dzz 64 -2.254750 2 O dyy
61 -2.222542 2 O dxx 66 -2.230627 2 O dzz
Vector 76 Occ=0.000000D+00 E= 1.213424D+02
MO Center= 7.5D-01, -8.5D-02, 4.2D-04, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.879035 1 Al s 1 -1.562588 1 Al s
3 -1.396243 1 Al s 5 0.938665 1 Al s
4 0.669497 1 Al s 6 0.619340 1 Al s
26 -0.439203 1 Al dxx 29 -0.429597 1 Al dyy
31 -0.429554 1 Al dzz 32 -0.357310 1 Al dxx
center of mass
--------------
x = 0.11601302 y = -0.05802716 z = -0.00059490
moments of inertia (a.u.)
------------------
3.812845746404 10.498446264401 -0.111689853822
10.498446264401 119.930066377697 -0.032704679582
-0.111689853822 -0.032704679582 123.741456496130
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -10.000000 -10.000000 22.000000
1 1 0 0 2.633996 1.026707 1.026707 0.580581
1 0 1 0 0.230453 0.267690 0.267690 -0.304928
1 0 0 1 0.009221 0.006206 0.006206 -0.003191
2 2 0 0 0.980338 -30.763842 -30.763842 62.508022
2 1 1 0 -3.005822 2.278280 2.278280 -7.562381
2 1 0 1 -0.024594 -0.026055 -0.026055 0.027517
2 0 2 0 -5.538627 -4.555125 -4.555125 3.571622
2 0 1 1 0.027073 -0.004304 -0.004304 0.035682
2 0 0 2 -7.835760 -3.918173 -3.918173 0.000585
Line search:
step= 1.00 grad=-9.0D-03 hess= 1.6D-03 energy= -317.139710 mode=downhill
new step= 2.90 predicted energy= -317.145319
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
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 Al 13.0000 0.73457270 -0.13101609 -0.00029549
2 O 8.0000 -0.91666546 0.04820106 -0.00132420
3 H 1.0000 -1.43298406 0.94861776 0.01075287
Atomic Mass
-----------
Al 26.981540
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 40.0538009607
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.4799151032 -0.6972766546 -0.0069581819
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Al 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 20
Alpha electrons : 10
Beta electrons : 10
Charge : 2
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 76
number of shells: 32
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Al 1.25 88 13.0 590
O 0.60 49 10.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 182
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Time after variat. SCF: 23.6
Time prior to 1st pass: 23.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255786
Stack Space remaining (MW): 62.26 62258668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -317.1371924925 -3.57D+02 6.69D-03 3.94D-02 23.9
d= 0,ls=0.0,diis 2 -317.1263834516 1.08D-02 5.15D-03 1.52D-01 24.2
d= 0,ls=0.0,diis 3 -317.1370377143 -1.07D-02 2.28D-03 6.47D-02 24.4
d= 0,ls=0.0,diis 4 -317.1445679755 -7.53D-03 4.88D-04 7.55D-04 24.7
d= 0,ls=0.0,diis 5 -317.1446203146 -5.23D-05 2.23D-04 4.17D-04 25.1
d= 0,ls=0.0,diis 6 -317.1446790687 -5.88D-05 1.82D-05 1.87D-06 25.5
d= 0,ls=0.0,diis 7 -317.1446793659 -2.97D-07 1.82D-06 6.31D-08 25.9
Total DFT energy = -317.144679365873
One electron energy = -507.617838948977
Coulomb energy = 177.245065815590
Exchange-Corr. energy = -26.825707193166
Nuclear repulsion energy = 40.053800960680
Numeric. integr. density = 19.999999942169
Total iterative time = 2.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-5.610176D+01
MO Center= 7.3D-01, -1.3D-01, -3.0D-04, r^2= 5.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.644162 1 Al s 1 0.419332 1 Al s
Vector 2 Occ=2.000000D+00 E=-1.931119D+01
MO Center= -9.2D-01, 4.8D-02, -1.3D-03, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.553222 2 O s 39 0.462240 2 O s
47 0.033596 2 O s
Vector 3 Occ=2.000000D+00 E=-4.645155D+00
MO Center= 7.4D-01, -1.3D-01, -3.2D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.555607 1 Al s 4 0.557816 1 Al s
2 -0.294431 1 Al s 1 -0.114842 1 Al s
Vector 4 Occ=2.000000D+00 E=-3.248686D+00
MO Center= 7.4D-01, -1.3D-01, -2.8D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.661876 1 Al py 8 0.426658 1 Al py
10 0.126108 1 Al px 7 0.081236 1 Al px
14 0.048608 1 Al py
Vector 5 Occ=2.000000D+00 E=-3.247390D+00
MO Center= 7.4D-01, -1.3D-01, -3.0D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.673748 1 Al pz 9 0.434422 1 Al pz
15 0.049287 1 Al pz
Vector 6 Occ=2.000000D+00 E=-3.244295D+00
MO Center= 7.3D-01, -1.3D-01, -2.9D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.660756 1 Al px 7 0.426636 1 Al px
11 -0.125764 1 Al py 8 -0.081231 1 Al py
13 0.049352 1 Al px
Vector 7 Occ=2.000000D+00 E=-1.419588D+00
MO Center= -8.5D-01, 1.7D-01, 5.5D-04, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.567797 2 O s 47 0.377269 2 O s
39 -0.186845 2 O s 38 -0.122794 2 O s
67 0.081444 3 H s 5 0.058788 1 Al s
45 0.055660 2 O py 68 0.054764 3 H s
13 -0.053690 1 Al px 4 -0.053300 1 Al s
Vector 8 Occ=2.000000D+00 E=-9.822010D-01
MO Center= -7.9D-01, 1.4D-01, 2.6D-04, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.288796 2 O px 5 0.272301 1 Al s
45 -0.227321 2 O py 48 0.211193 2 O px
40 0.194075 2 O px 68 -0.172881 3 H s
41 -0.155198 2 O py 49 -0.155457 2 O py
67 -0.151723 3 H s 4 -0.138230 1 Al s
Vector 9 Occ=2.000000D+00 E=-8.434262D-01
MO Center= -6.1D-01, 6.5D-02, -4.1D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.352120 1 Al s 45 0.308838 2 O py
49 0.274336 2 O py 41 0.212489 2 O py
44 0.212340 2 O px 43 -0.183984 2 O s
48 0.170142 2 O px 4 -0.150281 1 Al s
40 0.143173 2 O px 47 -0.118969 2 O s
Vector 10 Occ=2.000000D+00 E=-8.064936D-01
MO Center= -7.9D-01, 5.4D-02, -9.4D-04, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.427919 2 O pz 50 0.379429 2 O pz
42 0.291321 2 O pz 15 0.126126 1 Al pz
18 0.098741 1 Al pz 34 -0.084059 1 Al dxz
28 -0.067476 1 Al dxz 12 -0.058257 1 Al pz
63 0.048940 2 O dxz 9 -0.037942 1 Al pz
Vector 11 Occ=0.000000D+00 E=-7.680284D-01
MO Center= 8.1D-01, -2.1D-01, -1.3D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.718061 1 Al s 13 0.254940 1 Al px
4 -0.242149 1 Al s 44 -0.214037 2 O px
6 0.196934 1 Al s 48 -0.187104 2 O px
3 -0.165278 1 Al s 40 -0.143631 2 O px
16 0.121784 1 Al px 10 -0.109180 1 Al px
Vector 12 Occ=0.000000D+00 E=-5.746080D-01
MO Center= 8.1D-01, -1.0D-01, 3.2D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.621077 1 Al py 14 0.450716 1 Al py
11 -0.184090 1 Al py 33 0.128112 1 Al dxy
8 -0.121574 1 Al py 45 -0.100998 2 O py
68 -0.090483 3 H s 49 -0.083778 2 O py
13 0.067984 1 Al px 41 -0.067728 2 O py
Vector 13 Occ=0.000000D+00 E=-5.666743D-01
MO Center= 8.2D-01, -1.3D-01, -1.3D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.626470 1 Al pz 15 0.446819 1 Al pz
12 -0.182115 1 Al pz 34 0.162716 1 Al dxz
46 -0.154521 2 O pz 50 -0.152016 2 O pz
9 -0.120336 1 Al pz 42 -0.104241 2 O pz
28 0.076738 1 Al dxz 21 0.059229 1 Al pz
Vector 14 Occ=0.000000D+00 E=-4.766135D-01
MO Center= 5.6D-01, 2.8D-02, 1.6D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.658544 1 Al px 6 -0.428956 1 Al s
51 0.390948 2 O s 47 0.359604 2 O s
19 0.328265 1 Al px 13 0.285753 1 Al px
69 -0.250359 3 H s 32 0.247501 1 Al dxx
43 0.234918 2 O s 5 -0.229686 1 Al s
Vector 15 Occ=0.000000D+00 E=-3.728526D-01
MO Center= -9.1D-01, 9.0D-01, 1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.064937 3 H s 47 -0.516546 2 O s
68 0.443802 3 H s 6 -0.368934 1 Al s
19 0.346045 1 Al px 16 0.304463 1 Al px
52 0.284315 2 O px 49 -0.264248 2 O py
5 -0.259105 1 Al s 70 0.247597 3 H s
Vector 16 Occ=0.000000D+00 E=-3.028163D-01
MO Center= 1.3D+00, -2.3D-01, -5.4D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.103954 1 Al s 5 1.052061 1 Al s
51 -0.642798 2 O s 69 0.577569 3 H s
53 -0.296791 2 O py 35 0.262410 1 Al dyy
37 -0.225542 1 Al dzz 4 -0.177702 1 Al s
33 0.175676 1 Al dxy 19 -0.173642 1 Al px
Vector 17 Occ=0.000000D+00 E=-2.941431D-01
MO Center= 7.1D-01, -9.5D-02, 1.8D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.547875 1 Al dyz 30 0.312456 1 Al dyz
34 0.077863 1 Al dxz 50 -0.055546 2 O pz
54 0.050334 2 O pz 76 0.046533 3 H pz
65 0.034362 2 O dyz 25 0.033158 1 Al pz
15 -0.027045 1 Al pz
Vector 18 Occ=0.000000D+00 E=-2.937781D-01
MO Center= 6.9D-01, -1.6D-01, -8.0D-04, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -0.763969 2 O s 35 0.711165 1 Al dyy
37 -0.694616 1 Al dzz 69 0.469498 3 H s
53 -0.398184 2 O py 6 0.381572 1 Al s
5 -0.374885 1 Al s 22 0.314530 1 Al s
23 0.181795 1 Al px 20 0.167555 1 Al py
Vector 19 Occ=0.000000D+00 E=-2.687425D-01
MO Center= 5.3D-01, 7.5D-02, 2.3D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.292677 1 Al dxy 51 -0.951460 2 O s
53 -0.836026 2 O py 69 0.831995 3 H s
22 0.606475 1 Al s 20 0.559261 1 Al py
70 -0.533673 3 H s 49 0.427478 2 O py
23 -0.381748 1 Al px 19 0.372352 1 Al px
Vector 20 Occ=0.000000D+00 E=-2.528241D-01
MO Center= 3.7D-02, -7.4D-02, -1.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.203168 1 Al dxz 25 -0.649485 1 Al pz
54 -0.633509 2 O pz 21 0.503845 1 Al pz
50 0.439901 2 O pz 28 0.238042 1 Al dxz
46 0.183218 2 O pz 42 0.141001 2 O pz
15 0.073233 1 Al pz 18 0.041213 1 Al pz
Vector 21 Occ=0.000000D+00 E=-2.437301D-01
MO Center= 8.2D-01, -1.4D-01, -2.6D-04, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.742628 1 Al dxz 21 0.549678 1 Al pz
25 0.514796 1 Al pz 18 -0.418889 1 Al pz
15 -0.367765 1 Al pz 50 0.161386 2 O pz
28 0.127048 1 Al dxz 36 -0.120931 1 Al dyz
12 0.106431 1 Al pz 9 0.068833 1 Al pz
Vector 22 Occ=0.000000D+00 E=-2.424162D-01
MO Center= 7.2D-02, -3.5D-01, -4.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.696977 1 Al py 51 -0.573865 2 O s
23 0.554810 1 Al px 6 0.468223 1 Al s
19 -0.431029 1 Al px 47 0.360814 2 O s
14 -0.320944 1 Al py 17 -0.300878 1 Al py
20 0.275060 1 Al py 70 -0.263860 3 H s
Vector 23 Occ=0.000000D+00 E=-2.144955D-01
MO Center= 6.5D-01, -2.0D-01, -1.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.620004 1 Al px 22 -1.240745 1 Al s
6 1.197891 1 Al s 51 -0.808221 2 O s
24 -0.689977 1 Al py 69 0.549606 3 H s
70 0.549043 3 H s 16 -0.422473 1 Al px
19 -0.423145 1 Al px 68 0.268378 3 H s
Vector 24 Occ=0.000000D+00 E=-1.741724D-01
MO Center= -1.1D+00, 1.3D-01, -5.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.603668 3 H s 22 -1.057105 1 Al s
52 -1.055735 2 O px 19 1.033416 1 Al px
69 -1.017962 3 H s 5 0.760611 1 Al s
51 0.735797 2 O s 16 -0.658486 1 Al px
6 -0.425236 1 Al s 23 0.379952 1 Al px
Vector 25 Occ=0.000000D+00 E=-1.411662D-01
MO Center= -4.1D-01, 4.8D-02, -2.1D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.578603 2 O pz 34 1.256300 1 Al dxz
21 -0.967153 1 Al pz 18 -0.280259 1 Al pz
28 0.239031 1 Al dxz 36 -0.165233 1 Al dyz
50 -0.137067 2 O pz 15 0.099624 1 Al pz
76 0.100050 3 H pz 63 -0.067381 2 O dxz
Vector 26 Occ=0.000000D+00 E=-1.324506D-01
MO Center= -9.5D-01, 5.4D-01, 5.8D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.973126 2 O s 47 -2.182872 2 O s
19 1.748412 1 Al px 70 -1.431898 3 H s
20 1.153887 1 Al py 23 -1.117441 1 Al px
33 -0.634352 1 Al dxy 6 -0.625986 1 Al s
24 -0.581967 1 Al py 69 -0.388565 3 H s
Vector 27 Occ=0.000000D+00 E=-1.168857D-01
MO Center= 7.3D-01, 1.7D-02, 1.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.132705 1 Al s 51 -3.478833 2 O s
23 -3.425257 1 Al px 19 2.509198 1 Al px
52 -2.336014 2 O px 70 -2.132368 3 H s
16 -1.159571 1 Al px 47 0.880678 2 O s
69 0.608276 3 H s 33 -0.366840 1 Al dxy
Vector 28 Occ=0.000000D+00 E=-1.120930D-01
MO Center= 8.3D-01, -1.2D-01, 1.1D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.242325 1 Al s 22 -4.080312 1 Al s
19 3.352954 1 Al px 51 2.223131 2 O s
23 -2.108467 1 Al px 5 -1.832798 1 Al s
70 1.632498 3 H s 20 -1.381610 1 Al py
52 1.336305 2 O px 24 0.825460 1 Al py
Vector 29 Occ=0.000000D+00 E=-1.011185D-01
MO Center= 7.1D-01, -1.3D-01, -3.3D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.997805 1 Al pz 25 -6.254448 1 Al pz
18 -0.773621 1 Al pz 15 -0.320521 1 Al pz
54 -0.194578 2 O pz 34 -0.193264 1 Al dxz
20 -0.102687 1 Al py 24 0.091775 1 Al py
12 0.090127 1 Al pz 9 0.060895 1 Al pz
Vector 30 Occ=0.000000D+00 E=-9.887819D-02
MO Center= 8.0D-01, -2.3D-01, -1.6D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.681619 1 Al py 24 -6.292866 1 Al py
70 1.298258 3 H s 19 1.169462 1 Al px
22 -0.972754 1 Al s 17 -0.843311 1 Al py
51 0.659781 2 O s 23 -0.571643 1 Al px
69 -0.517459 3 H s 52 0.484579 2 O px
Vector 31 Occ=0.000000D+00 E=-7.017250D-02
MO Center= 3.9D-01, -3.2D-01, -3.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.417866 1 Al s 19 -8.832515 1 Al px
23 7.748789 1 Al px 22 -4.045769 1 Al s
51 -3.711565 2 O s 52 -2.390411 2 O px
24 -1.690777 1 Al py 70 1.647056 3 H s
5 -1.612403 1 Al s 20 1.608781 1 Al py
Vector 32 Occ=0.000000D+00 E=-5.046013D-02
MO Center= -7.7D-01, -8.1D-02, -2.9D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.212096 2 O s 69 -5.836581 3 H s
53 4.457009 2 O py 20 -2.623766 1 Al py
24 1.991796 1 Al py 6 -1.931177 1 Al s
23 -1.785974 1 Al px 22 1.587714 1 Al s
19 1.499667 1 Al px 33 1.471606 1 Al dxy
Vector 33 Occ=0.000000D+00 E= 7.983556D-02
MO Center= -1.2D-01, 7.2D-02, 8.0D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 10.663206 2 O s 6 -8.691971 1 Al s
16 4.811716 1 Al px 19 3.231717 1 Al px
52 2.867195 2 O px 69 -2.634178 3 H s
32 -2.509536 1 Al dxx 47 1.825161 2 O s
23 -1.801134 1 Al px 48 1.445889 2 O px
Vector 34 Occ=0.000000D+00 E= 1.163607D-01
MO Center= -1.3D+00, 9.8D-01, 1.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.154218 1 Al s 69 -4.554644 3 H s
51 -3.625978 2 O s 19 -3.570777 1 Al px
23 3.157109 1 Al px 16 -2.611897 1 Al px
52 -2.476340 2 O px 70 2.431842 3 H s
22 -2.346398 1 Al s 68 1.707909 3 H s
Vector 35 Occ=0.000000D+00 E= 2.369780D-01
MO Center= -9.2D-02, 1.6D-01, 2.2D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.257078 1 Al px 51 4.875616 2 O s
19 -3.404302 1 Al px 20 3.387800 1 Al py
52 2.959439 2 O px 23 2.923360 1 Al px
24 -2.734799 1 Al py 32 -2.289657 1 Al dxx
47 2.040454 2 O s 17 -1.817185 1 Al py
Vector 36 Occ=0.000000D+00 E= 2.623303D-01
MO Center= 1.6D+00, 3.6D-01, 8.8D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.079384 1 Al s 22 -3.379335 1 Al s
32 -3.011108 1 Al dxx 37 -2.879453 1 Al dzz
35 -2.857490 1 Al dyy 19 2.500663 1 Al px
20 1.917918 1 Al py 16 -1.643795 1 Al px
24 -1.527992 1 Al py 23 -1.497958 1 Al px
Vector 37 Occ=0.000000D+00 E= 2.638228D-01
MO Center= 7.0D-01, -9.8D-02, -2.2D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.161077 1 Al pz 25 -4.388412 1 Al pz
18 -3.194483 1 Al pz 15 1.827919 1 Al pz
12 -0.257386 1 Al pz 76 0.242513 3 H pz
54 -0.233417 2 O pz 9 -0.147328 1 Al pz
50 0.100768 2 O pz 20 -0.088974 1 Al py
Vector 38 Occ=0.000000D+00 E= 2.640374D-01
MO Center= 3.7D-01, -9.2D-01, -1.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.919830 1 Al py 6 -4.112809 1 Al s
24 -3.433980 1 Al py 17 -2.660359 1 Al py
32 2.312869 1 Al dxx 16 -2.268544 1 Al px
19 1.726186 1 Al px 35 1.669982 1 Al dyy
37 1.643866 1 Al dzz 22 1.627344 1 Al s
Vector 39 Occ=0.000000D+00 E= 2.664957D-01
MO Center= -1.2D+00, 6.5D-01, 6.8D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.318811 1 Al pz 76 -1.118550 3 H pz
25 -1.084676 1 Al pz 18 -1.044915 1 Al pz
54 0.700605 2 O pz 34 0.542020 1 Al dxz
15 0.393598 1 Al pz 50 0.278163 2 O pz
65 -0.191895 2 O dyz 30 0.173419 1 Al dyz
Vector 40 Occ=0.000000D+00 E= 3.608087D-01
MO Center= -8.4D-01, 4.2D-01, 4.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.574706 1 Al s 19 -2.967601 1 Al px
23 1.977185 1 Al px 52 -1.970928 2 O px
51 -1.906602 2 O s 20 1.183486 1 Al py
49 -1.125750 2 O py 74 1.123544 3 H px
68 0.950034 3 H s 53 0.796889 2 O py
Vector 41 Occ=0.000000D+00 E= 4.418645D-01
MO Center= -2.7D-01, 2.5D-01, 3.0D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.841334 2 O s 6 3.551727 1 Al s
49 2.835495 2 O py 51 -2.391816 2 O s
19 -2.336734 1 Al px 68 -2.264200 3 H s
23 1.931736 1 Al px 33 1.476491 1 Al dxy
22 -1.313912 1 Al s 75 1.286995 3 H py
Vector 42 Occ=0.000000D+00 E= 5.140032D-01
MO Center= -2.9D-01, -7.1D-02, -1.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.749283 2 O pz 34 1.295583 1 Al dxz
28 -0.828223 1 Al dxz 46 -0.700066 2 O pz
54 -0.501807 2 O pz 18 -0.350664 1 Al pz
30 0.260595 1 Al dyz 76 -0.236446 3 H pz
42 -0.229137 2 O pz 21 0.212185 1 Al pz
Vector 43 Occ=0.000000D+00 E= 5.280804D-01
MO Center= -9.7D-01, -3.0D-01, -6.6D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.908317 2 O s 51 -3.861770 2 O s
43 -2.574875 2 O s 64 -1.198855 2 O dyy
66 -1.174117 2 O dzz 61 -1.147838 2 O dxx
19 -1.058152 1 Al px 16 1.008809 1 Al px
69 0.978084 3 H s 32 -0.933823 1 Al dxx
Vector 44 Occ=0.000000D+00 E= 6.124828D-01
MO Center= 7.2D-01, -1.3D-01, -2.8D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.848797 1 Al dyz 36 -1.124231 1 Al dyz
28 0.468039 1 Al dxz 34 -0.461724 1 Al dxz
54 -0.147494 2 O pz 76 0.119057 3 H pz
63 -0.115567 2 O dxz 21 0.094636 1 Al pz
65 0.073535 2 O dyz 50 -0.071559 2 O pz
Vector 45 Occ=0.000000D+00 E= 6.178911D-01
MO Center= 6.4D-01, -1.5D-01, -7.4D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.177232 2 O s 51 -1.154732 2 O s
29 0.964744 1 Al dyy 31 -0.892801 1 Al dzz
37 0.621192 1 Al dzz 6 0.586080 1 Al s
35 -0.537928 1 Al dyy 19 -0.499834 1 Al px
69 0.501229 3 H s 48 0.474995 2 O px
Vector 46 Occ=0.000000D+00 E= 6.555153D-01
MO Center= 7.1D-04, -7.3D-02, -1.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.518722 1 Al dxz 34 -1.180105 1 Al dxz
50 0.925905 2 O pz 54 -0.921682 2 O pz
21 0.644156 1 Al pz 63 -0.523375 2 O dxz
30 -0.420348 1 Al dyz 46 -0.408179 2 O pz
36 0.325859 1 Al dyz 25 -0.248034 1 Al pz
Vector 47 Occ=0.000000D+00 E= 6.804379D-01
MO Center= 1.5D-01, -1.4D-01, -1.8D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.510305 1 Al s 51 -5.099468 2 O s
16 -3.182584 1 Al px 48 -2.568734 2 O px
5 2.481263 1 Al s 47 -1.866950 2 O s
19 -1.798475 1 Al px 32 1.626099 1 Al dxx
35 -1.307324 1 Al dyy 52 -1.294200 2 O px
Vector 48 Occ=0.000000D+00 E= 7.109266D-01
MO Center= -3.9D-01, -1.1D-01, -2.5D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.754321 2 O px 6 2.473915 1 Al s
47 2.402982 2 O s 19 -2.168979 1 Al px
5 -1.404541 1 Al s 68 1.371215 3 H s
23 1.328453 1 Al px 16 1.312302 1 Al px
49 -1.287535 2 O py 53 1.213640 2 O py
Vector 49 Occ=0.000000D+00 E= 7.380406D-01
MO Center= -2.3D-01, 1.3D-02, -3.3D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 3.905897 2 O s 6 -3.311648 1 Al s
47 -3.134278 2 O s 69 -2.566109 3 H s
19 2.102355 1 Al px 53 2.057704 2 O py
23 -1.612389 1 Al px 27 -1.321914 1 Al dxy
20 -1.308786 1 Al py 33 1.219836 1 Al dxy
Vector 50 Occ=0.000000D+00 E= 8.182800D-01
MO Center= -1.3D+00, 8.7D-01, 1.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.836949 3 H s 47 -2.370649 2 O s
75 -1.960385 3 H py 6 -1.812087 1 Al s
68 1.188071 3 H s 74 1.109170 3 H px
19 1.032251 1 Al px 52 0.964114 2 O px
23 -0.846863 1 Al px 49 -0.831618 2 O py
Vector 51 Occ=0.000000D+00 E= 1.034756D+00
MO Center= -7.5D-01, 1.0D-01, -1.8D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.291864 2 O dxz 65 1.190009 2 O dyz
28 0.604373 1 Al dxz 50 0.442577 2 O pz
76 -0.339385 3 H pz 34 0.240554 1 Al dxz
18 -0.217353 1 Al pz 21 0.183480 1 Al pz
36 -0.179039 1 Al dyz 25 -0.146471 1 Al pz
Vector 52 Occ=0.000000D+00 E= 1.168820D+00
MO Center= -8.4D-01, 2.9D-01, 2.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.390493 2 O s 47 2.011502 2 O s
16 1.496977 1 Al px 48 1.301882 2 O px
62 1.281057 2 O dxy 32 -1.089995 1 Al dxx
69 -1.092036 3 H s 74 -0.857962 3 H px
66 -0.823074 2 O dzz 27 0.725425 1 Al dxy
Vector 53 Occ=0.000000D+00 E= 1.197626D+00
MO Center= -9.2D-01, 1.7D-01, 4.8D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.509815 2 O dyz 63 -1.244496 2 O dxz
76 -0.769182 3 H pz 28 -0.551830 1 Al dxz
50 0.314950 2 O pz 15 0.164667 1 Al pz
34 0.128934 1 Al dxz 54 0.113835 2 O pz
18 -0.101614 1 Al pz 36 -0.079396 1 Al dyz
Vector 54 Occ=0.000000D+00 E= 1.301341D+00
MO Center= 7.7D-01, -1.3D-01, -2.5D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.561207 1 Al s 6 8.252118 1 Al s
32 -4.399646 1 Al dxx 35 -4.200172 1 Al dyy
37 -4.195370 1 Al dzz 4 -3.142429 1 Al s
31 -2.941586 1 Al dzz 29 -2.924491 1 Al dyy
26 -2.601540 1 Al dxx 22 -2.258299 1 Al s
Vector 55 Occ=0.000000D+00 E= 1.706306D+00
MO Center= -9.9D-01, 1.5D-01, 5.4D-05, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.224783 3 H s 47 -4.105522 2 O s
49 -3.746660 2 O py 48 2.797198 2 O px
75 -2.391774 3 H py 62 1.695021 2 O dxy
74 1.537805 3 H px 64 -1.404990 2 O dyy
69 -0.978127 3 H s 6 0.894559 1 Al s
Vector 56 Occ=0.000000D+00 E= 1.781725D+00
MO Center= -6.2D-01, 7.9D-02, -2.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.406636 2 O s 5 -1.793917 1 Al s
68 -1.753699 3 H s 66 -1.634119 2 O dzz
13 1.573927 1 Al px 43 -1.408027 2 O s
51 -1.347724 2 O s 62 -1.319992 2 O dxy
6 1.167541 1 Al s 48 1.160581 2 O px
Vector 57 Occ=0.000000D+00 E= 2.042921D+00
MO Center= -1.3D+00, 7.3D-01, 8.0D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.515364 3 H s 69 -1.665473 3 H s
67 -1.473228 3 H s 6 1.378461 1 Al s
61 -1.056230 2 O dxx 19 -0.982559 1 Al px
70 0.930163 3 H s 23 0.897104 1 Al px
47 0.811365 2 O s 22 -0.740813 1 Al s
Vector 58 Occ=0.000000D+00 E= 2.535934D+00
MO Center= -9.7D-01, 7.1D-02, -1.1D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.502976 2 O s 51 -2.680077 2 O s
64 -2.583961 2 O dyy 66 -2.427415 2 O dzz
61 -2.379238 2 O dxx 43 -1.230090 2 O s
69 1.163331 3 H s 19 -1.138676 1 Al px
16 1.064580 1 Al px 6 0.942461 1 Al s
Vector 59 Occ=0.000000D+00 E= 3.209566D+00
MO Center= -1.4D+00, 9.1D-01, 1.0D-02, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.240323 3 H pz 76 -0.761661 3 H pz
54 0.271236 2 O pz 46 0.169054 2 O pz
34 0.157156 1 Al dxz 42 -0.147642 2 O pz
65 -0.147441 2 O dyz 63 0.145550 2 O dxz
18 -0.093080 1 Al pz 36 0.074457 1 Al dyz
Vector 60 Occ=0.000000D+00 E= 3.315865D+00
MO Center= -1.4D+00, 8.8D-01, 9.8D-03, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.092868 1 Al s 71 -1.016449 3 H px
51 -0.964310 2 O s 52 -0.747279 2 O px
72 -0.732699 3 H py 5 0.709189 1 Al s
74 0.677768 3 H px 75 0.554521 3 H py
19 -0.499854 1 Al px 48 -0.485152 2 O px
Vector 61 Occ=0.000000D+00 E= 3.464753D+00
MO Center= -1.3D+00, 6.3D-01, 6.5D-03, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.791415 2 O s 69 -1.605819 3 H s
72 -0.976625 3 H py 64 -0.882017 2 O dyy
68 0.800097 3 H s 62 0.745959 2 O dxy
71 0.718235 3 H px 53 0.668009 2 O py
6 0.650888 1 Al s 49 -0.631816 2 O py
Vector 62 Occ=0.000000D+00 E= 4.344849D+00
MO Center= -9.3D-01, 5.2D-02, -1.3D-03, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.553388 2 O pz 42 -1.265371 2 O pz
50 -1.022800 2 O pz 54 0.348623 2 O pz
21 -0.210932 1 Al pz 73 -0.177240 3 H pz
34 -0.163533 1 Al dxz 76 0.162985 3 H pz
18 0.123032 1 Al pz 25 0.072822 1 Al pz
Vector 63 Occ=0.000000D+00 E= 4.450611D+00
MO Center= -9.1D-01, 6.8D-02, -1.0D-03, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.978209 2 O s 48 1.600221 2 O px
44 -1.449957 2 O px 16 1.224308 1 Al px
40 1.101326 2 O px 32 -1.037089 1 Al dxx
45 -0.784421 2 O py 51 0.755995 2 O s
41 0.621641 2 O py 19 -0.604454 1 Al px
Vector 64 Occ=0.000000D+00 E= 5.052911D+00
MO Center= -9.8D-01, 2.7D-01, 1.7D-03, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.476584 2 O py 41 -1.001926 2 O py
68 -0.927914 3 H s 44 -0.882302 2 O px
62 -0.859281 2 O dxy 72 0.770676 3 H py
5 0.706149 1 Al s 64 0.673486 2 O dyy
40 0.586654 2 O px 32 -0.538726 1 Al dxx
Vector 65 Occ=0.000000D+00 E= 5.587274D+00
MO Center= 6.7D-01, -1.1D-01, -1.9D-04, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.737722 1 Al s 6 3.202805 1 Al s
3 -2.573666 1 Al s 26 -2.100293 1 Al dxx
29 -2.009291 1 Al dyy 31 -2.011252 1 Al dzz
35 -1.766191 1 Al dyy 37 -1.768928 1 Al dzz
32 -1.724080 1 Al dxx 4 1.470411 1 Al s
Vector 66 Occ=0.000000D+00 E= 6.102612D+00
MO Center= -9.1D-01, 5.2D-02, -1.3D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.426250 2 O dxz 59 1.344193 2 O dyz
63 -0.718466 2 O dxz 65 -0.684730 2 O dyz
34 -0.164837 1 Al dxz 50 -0.132738 2 O pz
18 0.117657 1 Al pz 76 0.101302 3 H pz
21 -0.088108 1 Al pz 36 0.078057 1 Al dyz
Vector 67 Occ=0.000000D+00 E= 6.152613D+00
MO Center= -9.0D-01, 5.8D-02, -1.1D-03, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.288907 2 O dxy 60 -0.822867 2 O dzz
51 -0.807063 2 O s 62 -0.703157 2 O dxy
58 0.617641 2 O dyy 47 -0.574143 2 O s
6 0.514886 1 Al s 66 0.502043 2 O dzz
5 0.458266 1 Al s 16 -0.383998 1 Al px
Vector 68 Occ=0.000000D+00 E= 6.196199D+00
MO Center= -9.1D-01, 4.4D-02, -1.4D-03, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -1.443031 2 O dyz 57 1.357426 2 O dxz
65 0.832232 2 O dyz 63 -0.779382 2 O dxz
76 -0.188867 3 H pz 28 -0.103811 1 Al dxz
34 -0.091865 1 Al dxz 21 -0.084209 1 Al pz
25 0.065439 1 Al pz 18 0.063439 1 Al pz
Vector 69 Occ=0.000000D+00 E= 6.533149D+00
MO Center= -9.1D-01, 4.1D-02, -1.4D-03, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.372919 2 O s 55 -1.032221 2 O dxx
56 0.939421 2 O dxy 66 -0.835113 2 O dzz
5 -0.822074 1 Al s 62 -0.744342 2 O dxy
60 0.695062 2 O dzz 48 0.646111 2 O px
13 0.609423 1 Al px 68 -0.579890 3 H s
Vector 70 Occ=0.000000D+00 E= 6.623832D+00
MO Center= -9.1D-01, 4.9D-02, -1.3D-03, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.946945 3 H s 47 -1.510860 2 O s
49 -1.341577 2 O py 56 -1.228177 2 O dxy
48 1.137860 2 O px 62 1.131961 2 O dxy
58 0.964402 2 O dyy 75 -0.883339 3 H py
64 -0.838118 2 O dyy 55 -0.542580 2 O dxx
Vector 71 Occ=0.000000D+00 E= 7.126732D+00
MO Center= 7.3D-01, -1.3D-01, -3.0D-04, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.285560 1 Al pz 21 -1.194449 1 Al pz
9 -1.151694 1 Al pz 15 -0.945759 1 Al pz
18 0.834544 1 Al pz 25 0.835870 1 Al pz
63 0.154137 2 O dxz 57 -0.131748 2 O dxz
65 -0.035304 2 O dyz 59 0.031276 2 O dyz
Vector 72 Occ=0.000000D+00 E= 7.137975D+00
MO Center= 7.2D-01, -1.3D-01, -3.1D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.270426 1 Al py 20 -1.166106 1 Al py
8 -1.135892 1 Al py 14 -0.947180 1 Al py
17 0.839334 1 Al py 24 0.817673 1 Al py
62 0.250038 2 O dxy 16 0.211014 1 Al px
56 -0.204732 2 O dxy 10 0.194081 1 Al px
Vector 73 Occ=0.000000D+00 E= 7.359118D+00
MO Center= 7.3D-01, -1.3D-01, -2.9D-04, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -1.352132 1 Al px 10 1.330280 1 Al px
7 -1.141256 1 Al px 19 -1.021770 1 Al px
16 0.956229 1 Al px 23 0.739936 1 Al px
5 0.672993 1 Al s 47 -0.552132 2 O s
48 -0.402167 2 O px 51 0.337099 2 O s
Vector 74 Occ=0.000000D+00 E= 1.690451D+01
MO Center= -9.2D-01, 4.2D-02, -1.4D-03, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.880404 2 O s 47 5.476220 2 O s
55 -3.299090 2 O dxx 58 -3.292111 2 O dyy
60 -3.307383 2 O dzz 61 -2.591533 2 O dxx
64 -2.599118 2 O dyy 66 -2.571584 2 O dzz
39 -1.981824 2 O s 51 -1.598676 2 O s
Vector 75 Occ=0.000000D+00 E= 6.549733D+01
MO Center= -9.2D-01, 4.1D-02, -1.4D-03, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.385230 2 O s 47 5.341654 2 O s
39 -4.288830 2 O s 38 2.701074 2 O s
64 -2.315414 2 O dyy 55 -2.295737 2 O dxx
60 -2.301096 2 O dzz 58 -2.289042 2 O dyy
61 -2.294832 2 O dxx 66 -2.268342 2 O dzz
Vector 76 Occ=0.000000D+00 E= 1.213676D+02
MO Center= 7.3D-01, -1.3D-01, -3.0D-04, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.879341 1 Al s 1 -1.562658 1 Al s
3 -1.398123 1 Al s 5 0.927847 1 Al s
4 0.673349 1 Al s 6 0.615666 1 Al s
26 -0.444934 1 Al dxx 29 -0.428195 1 Al dyy
31 -0.428315 1 Al dzz 32 -0.356341 1 Al dxx
center of mass
--------------
x = 0.15955523 y = -0.07767847 z = -0.00078693
moments of inertia (a.u.)
------------------
4.760381922403 16.144014954612 0.001514416454
16.144014954612 106.258381528073 -0.034107008385
0.001514416454 -0.034107008385 111.017768519487
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -10.000000 -10.000000 22.000000
1 1 0 0 2.526177 0.523131 0.523131 1.479915
1 0 1 0 0.006225 0.351751 0.351751 -0.697277
1 0 0 1 0.005691 0.006325 0.006325 -0.006958
2 2 0 0 1.326821 -27.530874 -27.530874 56.388568
2 1 1 0 -3.682885 3.450802 3.450802 -10.584489
2 1 0 1 -0.033989 -0.001782 -0.001782 -0.030425
2 0 2 0 -5.307978 -4.692371 -4.692371 4.076763
2 0 1 1 0.027494 -0.004453 -0.004453 0.036400
2 0 0 2 -7.736050 -3.868259 -3.868259 0.000467
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 20
Alpha electrons : 10
Beta electrons : 10
Charge : 2
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 76
number of shells: 32
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Al 1.25 88 13.0 590
O 0.60 49 10.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 182
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 1.388141 -0.247585 -0.000558 0.000857 -0.000597 -0.000007
2 O -1.732247 0.091087 -0.002502 0.013012 -0.021981 -0.000294
3 H -2.707947 1.792628 0.020320 -0.013869 0.022577 0.000301
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 1.98 |
----------------------------------------
| WALL | 0.00 | 2.26 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -317.14467937 -1.2D-02 0.02649 0.01531 0.14476 0.29770 28.9
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 1.66094 0.00092
2 Stretch 2 3 1.03802 0.02649
3 Bend 1 2 3 126.02191 0.00083
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Al 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 20
Alpha electrons : 10
Beta electrons : 10
Charge : 2
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 76
number of shells: 32
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Al 1.25 88 12.0 590
O 0.60 49 10.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 182
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Time after variat. SCF: 28.9
Time prior to 1st pass: 28.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255786
Stack Space remaining (MW): 62.26 62258668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -317.1453559502 -3.57D+02 1.06D-03 3.82D-03 29.2
d= 0,ls=0.0,diis 2 -317.1443271999 1.03D-03 1.79D-03 1.13D-02 29.5
d= 0,ls=0.0,diis 3 -317.1442001393 1.27D-04 9.62D-04 1.21D-02 29.8
d= 0,ls=0.0,diis 4 -317.1456959439 -1.50D-03 4.28D-05 2.90D-05 30.1
d= 0,ls=0.0,diis 5 -317.1456993781 -3.43D-06 1.02D-05 1.46D-07 30.4
d= 0,ls=0.0,diis 6 -317.1456993388 3.93D-08 6.49D-06 4.07D-07 30.7
Total DFT energy = -317.145699338799
One electron energy = -508.019661031312
Coulomb energy = 177.422738960704
Exchange-Corr. energy = -26.841883456924
Nuclear repulsion energy = 40.293106188733
Numeric. integr. density = 19.999999342236
Total iterative time = 1.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-5.610441D+01
MO Center= 7.2D-01, -1.3D-01, -2.4D-04, r^2= 5.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.644162 1 Al s 1 0.419332 1 Al s
Vector 2 Occ=2.000000D+00 E=-1.931045D+01
MO Center= -9.2D-01, 6.0D-02, -1.2D-03, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.553220 2 O s 39 0.462208 2 O s
47 0.033327 2 O s
Vector 3 Occ=2.000000D+00 E=-4.647759D+00
MO Center= 7.3D-01, -1.3D-01, -2.6D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.555610 1 Al s 4 0.557823 1 Al s
2 -0.294431 1 Al s 1 -0.114842 1 Al s
Vector 4 Occ=2.000000D+00 E=-3.251293D+00
MO Center= 7.3D-01, -1.2D-01, -2.2D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.661571 1 Al py 8 0.426460 1 Al py
10 0.127756 1 Al px 7 0.082297 1 Al px
14 0.048551 1 Al py
Vector 5 Occ=2.000000D+00 E=-3.249994D+00
MO Center= 7.3D-01, -1.3D-01, -2.4D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.673757 1 Al pz 9 0.434427 1 Al pz
15 0.049252 1 Al pz
Vector 6 Occ=2.000000D+00 E=-3.246858D+00
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.660444 1 Al px 7 0.426435 1 Al px
11 -0.127401 1 Al py 8 -0.082288 1 Al py
13 0.049277 1 Al px
Vector 7 Occ=2.000000D+00 E=-1.427502D+00
MO Center= -8.7D-01, 1.9D-01, 8.3D-04, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.565376 2 O s 47 0.374048 2 O s
39 -0.186309 2 O s 38 -0.122468 2 O s
67 0.089295 3 H s 45 0.060010 2 O py
5 0.056858 1 Al s 68 0.056146 3 H s
4 -0.052275 1 Al s 13 -0.052433 1 Al px
Vector 8 Occ=2.000000D+00 E=-9.903649D-01
MO Center= -7.9D-01, 1.4D-01, 2.5D-04, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.286399 2 O px 5 0.267797 1 Al s
45 -0.230684 2 O py 48 0.205747 2 O px
40 0.192926 2 O px 68 -0.175302 3 H s
41 -0.158781 2 O py 67 -0.155651 3 H s
49 -0.152438 2 O py 4 -0.136763 1 Al s
Vector 9 Occ=2.000000D+00 E=-8.459461D-01
MO Center= -6.2D-01, 7.0D-02, -3.4D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.352755 1 Al s 45 0.305880 2 O py
49 0.270575 2 O py 44 0.217545 2 O px
41 0.210888 2 O py 43 -0.186195 2 O s
48 0.173930 2 O px 4 -0.150649 1 Al s
40 0.146114 2 O px 47 -0.120596 2 O s
Vector 10 Occ=2.000000D+00 E=-8.091447D-01
MO Center= -7.9D-01, 6.6D-02, -7.9D-04, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.428330 2 O pz 50 0.378753 2 O pz
42 0.291178 2 O pz 15 0.126047 1 Al pz
18 0.098155 1 Al pz 34 -0.083918 1 Al dxz
28 -0.067661 1 Al dxz 12 -0.058209 1 Al pz
63 0.049056 2 O dxz 9 -0.037919 1 Al pz
Vector 11 Occ=0.000000D+00 E=-7.697839D-01
MO Center= 8.1D-01, -2.0D-01, -1.2D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.719793 1 Al s 13 0.255732 1 Al px
4 -0.242802 1 Al s 44 -0.213501 2 O px
6 0.196104 1 Al s 48 -0.185444 2 O px
3 -0.165873 1 Al s 40 -0.143131 2 O px
16 0.122430 1 Al px 10 -0.109340 1 Al px
Vector 12 Occ=0.000000D+00 E=-5.760223D-01
MO Center= 8.0D-01, -9.6D-02, 3.8D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.621397 1 Al py 14 0.451999 1 Al py
11 -0.184351 1 Al py 33 0.128570 1 Al dxy
8 -0.121753 1 Al py 45 -0.102396 2 O py
68 -0.084970 3 H s 49 -0.084135 2 O py
41 -0.068816 2 O py 13 0.067856 1 Al px
Vector 13 Occ=0.000000D+00 E=-5.681504D-01
MO Center= 8.1D-01, -1.3D-01, -7.3D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.626149 1 Al pz 15 0.448013 1 Al pz
12 -0.182338 1 Al pz 34 0.162757 1 Al dxz
46 -0.154364 2 O pz 50 -0.151358 2 O pz
9 -0.120496 1 Al pz 42 -0.103968 2 O pz
28 0.076993 1 Al dxz 21 0.057583 1 Al pz
Vector 14 Occ=0.000000D+00 E=-4.757022D-01
MO Center= 6.2D-01, -7.1D-03, 1.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.672304 1 Al px 6 -0.445636 1 Al s
51 0.397599 2 O s 47 0.346607 2 O s
19 0.339415 1 Al px 13 0.288244 1 Al px
32 0.257253 1 Al dxx 5 -0.238720 1 Al s
43 0.229995 2 O s 69 -0.219751 3 H s
Vector 15 Occ=0.000000D+00 E=-3.596895D-01
MO Center= -9.3D-01, 9.7D-01, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.148845 3 H s 47 -0.569017 2 O s
68 0.423048 3 H s 6 -0.338225 1 Al s
19 0.337307 1 Al px 52 0.313558 2 O px
5 -0.301905 1 Al s 70 0.303265 3 H s
16 0.275863 1 Al px 49 -0.263462 2 O py
Vector 16 Occ=0.000000D+00 E=-3.032523D-01
MO Center= 1.2D+00, -2.3D-01, -7.7D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.068966 1 Al s 5 1.004847 1 Al s
51 -0.763763 2 O s 69 0.708249 3 H s
53 -0.360363 2 O py 35 0.327439 1 Al dyy
37 -0.302618 1 Al dzz 19 -0.175990 1 Al px
33 0.175480 1 Al dxy 4 -0.170141 1 Al s
Vector 17 Occ=0.000000D+00 E=-2.954492D-01
MO Center= 7.0D-01, -9.1D-02, 2.2D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.547287 1 Al dyz 30 0.313478 1 Al dyz
34 0.082783 1 Al dxz 50 -0.056696 2 O pz
54 0.047745 2 O pz 76 0.046785 3 H pz
65 0.033776 2 O dyz 25 0.031239 1 Al pz
15 -0.026251 1 Al pz
Vector 18 Occ=0.000000D+00 E=-2.941177D-01
MO Center= 6.9D-01, -1.8D-01, -1.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.770992 2 O s 35 -0.682701 1 Al dyy
37 0.649497 1 Al dzz 5 0.461389 1 Al s
22 -0.433308 1 Al s 6 -0.423294 1 Al s
69 -0.404382 3 H s 53 0.382151 2 O py
47 -0.204078 2 O s 23 -0.186072 1 Al px
Vector 19 Occ=0.000000D+00 E=-2.702766D-01
MO Center= 5.5D-01, 6.7D-02, 2.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.298308 1 Al dxy 51 -1.016772 2 O s
69 0.904693 3 H s 53 -0.856105 2 O py
22 0.597738 1 Al s 20 0.575862 1 Al py
70 -0.512920 3 H s 49 0.431764 2 O py
23 -0.378420 1 Al px 19 0.363506 1 Al px
Vector 20 Occ=0.000000D+00 E=-2.535935D-01
MO Center= 7.2D-02, -7.0D-02, -8.7D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.243681 1 Al dxz 54 -0.624241 2 O pz
25 -0.620581 1 Al pz 21 0.517573 1 Al pz
50 0.446658 2 O pz 28 0.245296 1 Al dxz
46 0.185018 2 O pz 42 0.142258 2 O pz
15 0.057964 1 Al pz
Vector 21 Occ=0.000000D+00 E=-2.442873D-01
MO Center= 7.8D-01, -1.3D-01, -2.3D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.684745 1 Al dxz 21 0.537737 1 Al pz
25 0.534385 1 Al pz 18 -0.418932 1 Al pz
15 -0.372669 1 Al pz 50 0.141315 2 O pz
36 -0.119313 1 Al dyz 28 0.116019 1 Al dxz
12 0.107331 1 Al pz 9 0.069419 1 Al pz
Vector 22 Occ=0.000000D+00 E=-2.427293D-01
MO Center= 5.6D-02, -3.4D-01, -4.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.690187 1 Al py 51 -0.584864 2 O s
23 0.563553 1 Al px 6 0.490327 1 Al s
19 -0.428330 1 Al px 47 0.356889 2 O s
14 -0.319302 1 Al py 17 -0.295212 1 Al py
20 0.273365 1 Al py 70 -0.265034 3 H s
Vector 23 Occ=0.000000D+00 E=-2.130309D-01
MO Center= 7.2D-01, -2.0D-01, -1.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.662832 1 Al px 22 -1.359931 1 Al s
6 1.165377 1 Al s 51 -0.801948 2 O s
24 -0.732157 1 Al py 70 0.694210 3 H s
69 0.611661 3 H s 16 -0.423894 1 Al px
19 -0.386780 1 Al px 68 0.269423 3 H s
Vector 24 Occ=0.000000D+00 E=-1.723719D-01
MO Center= -1.1D+00, 1.1D-01, -8.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.532090 3 H s 69 -1.149654 3 H s
19 1.132543 1 Al px 52 -1.048142 2 O px
22 -0.968544 1 Al s 51 0.952136 2 O s
5 0.762830 1 Al s 16 -0.633252 1 Al px
6 -0.577266 1 Al s 35 0.318084 1 Al dyy
Vector 25 Occ=0.000000D+00 E=-1.407174D-01
MO Center= -4.3D-01, 5.5D-02, -1.5D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.587817 2 O pz 34 1.251417 1 Al dxz
21 -0.971203 1 Al pz 18 -0.283499 1 Al pz
28 0.239464 1 Al dxz 36 -0.167784 1 Al dyz
50 -0.140063 2 O pz 15 0.097614 1 Al pz
76 0.096215 3 H pz 46 -0.068064 2 O pz
Vector 26 Occ=0.000000D+00 E=-1.312663D-01
MO Center= -9.0D-01, 4.9D-01, 5.2D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.174162 2 O s 47 -2.239157 2 O s
19 1.657957 1 Al px 70 -1.286088 3 H s
20 1.190825 1 Al py 23 -0.968075 1 Al px
24 -0.670487 1 Al py 33 -0.597102 1 Al dxy
52 0.553483 2 O px 6 -0.530227 1 Al s
Vector 27 Occ=0.000000D+00 E=-1.160021D-01
MO Center= 1.6D+00, -1.1D-01, 2.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.156428 1 Al s 23 -3.936924 1 Al px
19 3.443519 1 Al px 51 -2.606632 2 O s
52 -1.831415 2 O px 70 -1.646774 3 H s
16 -1.038547 1 Al px 22 -0.861197 1 Al s
5 -0.828355 1 Al s 69 0.601216 3 H s
Vector 28 Occ=0.000000D+00 E=-1.112776D-01
MO Center= -1.9D-01, 3.0D-02, -2.1D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.942222 1 Al s 51 -2.975361 2 O s
6 -2.852993 1 Al s 19 -2.382715 1 Al px
70 -2.228985 3 H s 20 1.997614 1 Al py
52 -1.869170 2 O px 5 1.634584 1 Al s
24 -1.243190 1 Al py 23 0.987381 1 Al px
Vector 29 Occ=0.000000D+00 E=-1.014703D-01
MO Center= 7.0D-01, -1.3D-01, -2.6D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.990919 1 Al pz 25 -6.251301 1 Al pz
18 -0.768230 1 Al pz 15 -0.321634 1 Al pz
54 -0.196277 2 O pz 34 -0.193936 1 Al dxz
20 -0.102589 1 Al py 24 0.091730 1 Al py
12 0.090097 1 Al pz 9 0.060863 1 Al pz
Vector 30 Occ=0.000000D+00 E=-9.865359D-02
MO Center= 7.2D-01, -1.4D-01, -4.9D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.507267 1 Al py 24 -6.194635 1 Al py
70 1.571946 3 H s 19 1.316320 1 Al px
22 -1.211957 1 Al s 51 1.019014 2 O s
17 -0.842317 1 Al py 52 0.706702 2 O px
69 -0.638838 3 H s 23 -0.579979 1 Al px
Vector 31 Occ=0.000000D+00 E=-7.018099D-02
MO Center= 4.0D-01, -3.1D-01, -3.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.385110 1 Al s 19 -8.793331 1 Al px
23 7.745558 1 Al px 22 -4.107317 1 Al s
51 -3.570852 2 O s 52 -2.376075 2 O px
24 -1.754086 1 Al py 70 1.735412 3 H s
20 1.663920 1 Al py 5 -1.621693 1 Al s
Vector 32 Occ=0.000000D+00 E=-5.095009D-02
MO Center= -7.8D-01, -7.5D-02, -2.8D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.723074 2 O s 69 -6.216206 3 H s
53 4.578653 2 O py 20 -2.618590 1 Al py
6 -2.092235 1 Al s 24 2.009686 1 Al py
23 -1.904503 1 Al px 22 1.734658 1 Al s
19 1.596881 1 Al px 70 -1.515073 3 H s
Vector 33 Occ=0.000000D+00 E= 8.161256D-02
MO Center= 5.1D-03, 1.3D-02, 2.0D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.177038 2 O s 6 -9.378604 1 Al s
16 5.063044 1 Al px 19 3.624315 1 Al px
52 3.101371 2 O px 32 -2.618630 1 Al dxx
69 -2.294112 3 H s 23 -2.166838 1 Al px
47 1.879771 2 O s 48 1.503724 2 O px
Vector 34 Occ=0.000000D+00 E= 1.247695D-01
MO Center= -1.4D+00, 1.0D+00, 1.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.216628 1 Al s 69 -5.009431 3 H s
19 -3.153713 1 Al px 23 2.867107 1 Al px
51 -2.403826 2 O s 70 2.343959 3 H s
52 -2.312728 2 O px 16 -2.234525 1 Al px
22 -2.164235 1 Al s 68 1.869224 3 H s
Vector 35 Occ=0.000000D+00 E= 2.373830D-01
MO Center= -4.5D-02, 1.4D-01, 1.9D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.277100 1 Al px 51 4.829327 2 O s
19 -3.576847 1 Al px 20 3.309472 1 Al py
23 3.061018 1 Al px 52 2.888188 2 O px
24 -2.679403 1 Al py 32 -2.224738 1 Al dxx
47 2.044752 2 O s 17 -1.783709 1 Al py
Vector 36 Occ=0.000000D+00 E= 2.614573D-01
MO Center= 1.5D+00, 3.8D-01, 9.0D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.138947 1 Al s 22 -3.452253 1 Al s
32 -3.080963 1 Al dxx 37 -2.916338 1 Al dzz
35 -2.891867 1 Al dyy 19 2.383722 1 Al px
20 1.948361 1 Al py 24 -1.559949 1 Al py
16 -1.511448 1 Al px 23 -1.393778 1 Al px
Vector 37 Occ=0.000000D+00 E= 2.627330D-01
MO Center= 7.5D-01, -1.3D-01, -5.8D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.303889 1 Al pz 25 -4.527060 1 Al pz
18 -3.356330 1 Al pz 15 1.867150 1 Al pz
12 -0.260959 1 Al pz 50 0.171478 2 O pz
9 -0.148932 1 Al pz 20 -0.091357 1 Al py
34 0.086778 1 Al dxz 24 0.065635 1 Al py
Vector 38 Occ=0.000000D+00 E= 2.629814D-01
MO Center= 3.6D-01, -9.1D-01, -1.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.971057 1 Al py 6 -3.985388 1 Al s
24 -3.474967 1 Al py 17 -2.678147 1 Al py
32 2.274209 1 Al dxx 16 -2.262073 1 Al px
19 1.702810 1 Al px 35 1.637629 1 Al dyy
37 1.609683 1 Al dzz 22 1.580955 1 Al s
Vector 39 Occ=0.000000D+00 E= 2.727091D-01
MO Center= -1.3D+00, 6.8D-01, 7.2D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.165910 3 H pz 54 -0.709449 2 O pz
34 -0.553216 1 Al dxz 50 -0.306622 2 O pz
21 0.247746 1 Al pz 18 0.216792 1 Al pz
65 0.190065 2 O dyz 30 -0.188810 1 Al dyz
46 -0.133998 2 O pz 15 0.079379 1 Al pz
Vector 40 Occ=0.000000D+00 E= 3.639222D-01
MO Center= -8.3D-01, 3.8D-01, 3.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.045524 1 Al s 19 -2.621236 1 Al px
52 -1.897286 2 O px 23 1.669024 1 Al px
51 -1.532055 2 O s 49 -1.519962 2 O py
68 1.342871 3 H s 47 -1.319109 2 O s
74 1.187926 3 H px 20 1.013159 1 Al py
Vector 41 Occ=0.000000D+00 E= 4.357758D-01
MO Center= -3.4D-01, 3.0D-01, 3.7D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.888953 2 O s 6 4.069195 1 Al s
49 2.837493 2 O py 19 -2.644971 1 Al px
51 -2.599974 2 O s 68 -2.429941 3 H s
23 2.158708 1 Al px 22 -1.443094 1 Al s
33 1.418416 1 Al dxy 75 1.349622 3 H py
Vector 42 Occ=0.000000D+00 E= 5.112971D-01
MO Center= -2.9D-01, -6.3D-02, -1.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.756854 2 O pz 34 1.294766 1 Al dxz
28 -0.830103 1 Al dxz 46 -0.700381 2 O pz
54 -0.511167 2 O pz 18 -0.345792 1 Al pz
30 0.255527 1 Al dyz 42 -0.229456 2 O pz
76 -0.229154 3 H pz 21 0.209542 1 Al pz
Vector 43 Occ=0.000000D+00 E= 5.279511D-01
MO Center= -9.8D-01, -2.9D-01, -6.5D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.923066 2 O s 51 -3.900760 2 O s
43 -2.576498 2 O s 64 -1.204245 2 O dyy
66 -1.173090 2 O dzz 61 -1.147341 2 O dxx
19 -1.117439 1 Al px 16 1.025385 1 Al px
69 0.963168 3 H s 32 -0.949239 1 Al dxx
Vector 44 Occ=0.000000D+00 E= 6.105969D-01
MO Center= 7.1D-01, -1.2D-01, -2.1D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.845078 1 Al dyz 36 -1.123437 1 Al dyz
28 0.479033 1 Al dxz 34 -0.469132 1 Al dxz
54 -0.153891 2 O pz 76 0.121216 3 H pz
63 -0.117030 2 O dxz 21 0.099757 1 Al pz
65 0.077051 2 O dyz 50 -0.065534 2 O pz
Vector 45 Occ=0.000000D+00 E= 6.165297D-01
MO Center= 6.4D-01, -1.4D-01, -6.6D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.221225 2 O s 47 1.160830 2 O s
29 0.968364 1 Al dyy 31 -0.895146 1 Al dzz
37 0.620687 1 Al dzz 69 0.623775 3 H s
6 0.586655 1 Al s 35 -0.550301 1 Al dyy
48 0.524469 2 O px 19 -0.512409 1 Al px
Vector 46 Occ=0.000000D+00 E= 6.541192D-01
MO Center= -1.1D-02, -6.8D-02, -1.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.513337 1 Al dxz 34 -1.174515 1 Al dxz
50 0.936784 2 O pz 54 -0.925024 2 O pz
21 0.647297 1 Al pz 63 -0.525323 2 O dxz
30 -0.434384 1 Al dyz 46 -0.407187 2 O pz
36 0.338313 1 Al dyz 25 -0.249977 1 Al pz
Vector 47 Occ=0.000000D+00 E= 6.789554D-01
MO Center= 1.0D-01, -1.3D-01, -1.7D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.366317 1 Al s 51 -5.021913 2 O s
16 -3.233257 1 Al px 48 -2.708258 2 O px
5 2.553254 1 Al s 47 -2.021797 2 O s
19 -1.679068 1 Al px 32 1.662625 1 Al dxx
35 -1.293592 1 Al dyy 37 -1.209974 1 Al dzz
Vector 48 Occ=0.000000D+00 E= 7.072150D-01
MO Center= -2.9D-01, -1.2D-01, -2.4D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.612873 2 O px 6 2.392104 1 Al s
19 -2.044896 1 Al px 47 2.044711 2 O s
68 1.525632 3 H s 53 1.401049 2 O py
69 -1.369292 3 H s 49 -1.360804 2 O py
5 -1.261449 1 Al s 23 1.221655 1 Al px
Vector 49 Occ=0.000000D+00 E= 7.380802D-01
MO Center= -2.2D-01, -1.8D-02, -7.5D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.164965 2 O s 6 -3.686546 1 Al s
47 -3.477907 2 O s 69 -2.399458 3 H s
19 2.346977 1 Al px 53 1.947123 2 O py
23 -1.784157 1 Al px 27 -1.290048 1 Al dxy
20 -1.265175 1 Al py 33 1.208387 1 Al dxy
Vector 50 Occ=0.000000D+00 E= 8.459996D-01
MO Center= -1.3D+00, 9.1D-01, 1.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.078461 3 H s 47 -2.124472 2 O s
75 -2.100740 3 H py 6 -1.523507 1 Al s
68 1.406518 3 H s 74 1.115113 3 H px
52 0.984494 2 O px 19 0.850121 1 Al px
49 -0.825945 2 O py 53 -0.819111 2 O py
Vector 51 Occ=0.000000D+00 E= 1.036108D+00
MO Center= -7.5D-01, 1.1D-01, -9.3D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.337057 2 O dxz 65 1.135523 2 O dyz
28 0.633468 1 Al dxz 50 0.453529 2 O pz
76 -0.330917 3 H pz 34 0.236110 1 Al dxz
18 -0.215066 1 Al pz 21 0.187339 1 Al pz
36 -0.172132 1 Al dyz 15 -0.153114 1 Al pz
Vector 52 Occ=0.000000D+00 E= 1.182956D+00
MO Center= -8.5D-01, 3.0D-01, 2.6D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.469489 2 O s 47 2.057431 2 O s
16 1.520842 1 Al px 48 1.428463 2 O px
62 1.331885 2 O dxy 69 -1.191167 3 H s
32 -1.155667 1 Al dxx 74 -0.900129 3 H px
66 -0.813727 2 O dzz 27 0.735038 1 Al dxy
Vector 53 Occ=0.000000D+00 E= 1.211521D+00
MO Center= -9.4D-01, 1.9D-01, 7.5D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.584409 2 O dyz 63 -1.201652 2 O dxz
76 -0.829130 3 H pz 28 -0.521828 1 Al dxz
50 0.381392 2 O pz 15 0.157130 1 Al pz
34 0.145893 1 Al dxz 18 -0.116886 1 Al pz
54 0.113156 2 O pz 36 -0.078399 1 Al dyz
Vector 54 Occ=0.000000D+00 E= 1.300248D+00
MO Center= 7.6D-01, -1.3D-01, -2.0D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.583270 1 Al s 6 8.262627 1 Al s
32 -4.385640 1 Al dxx 35 -4.200692 1 Al dyy
37 -4.195773 1 Al dzz 4 -3.143376 1 Al s
31 -2.943416 1 Al dzz 29 -2.923286 1 Al dyy
26 -2.596356 1 Al dxx 22 -2.269376 1 Al s
Vector 55 Occ=0.000000D+00 E= 1.695742D+00
MO Center= -9.9D-01, 1.5D-01, 3.2D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.848312 3 H s 47 -4.182502 2 O s
49 -3.944506 2 O py 48 2.895027 2 O px
75 -2.452393 3 H py 74 1.588011 3 H px
62 1.565872 2 O dxy 64 -1.525390 2 O dyy
69 -1.276271 3 H s 6 0.987853 1 Al s
Vector 56 Occ=0.000000D+00 E= 1.787677D+00
MO Center= -6.2D-01, 8.6D-02, -1.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.905450 2 O s 68 -2.554524 3 H s
5 -1.793051 1 Al s 66 -1.652564 2 O dzz
13 1.563164 1 Al px 49 1.476651 2 O py
51 -1.477620 2 O s 62 -1.430430 2 O dxy
43 -1.361742 2 O s 75 1.328231 3 H py
Vector 57 Occ=0.000000D+00 E= 2.062219D+00
MO Center= -1.2D+00, 6.9D-01, 7.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.168779 3 H s 69 -1.625539 3 H s
67 -1.437276 3 H s 47 1.409443 2 O s
6 1.357257 1 Al s 61 -1.153160 2 O dxx
19 -1.010706 1 Al px 70 0.944814 3 H s
23 0.918659 1 Al px 66 -0.759790 2 O dzz
Vector 58 Occ=0.000000D+00 E= 2.551959D+00
MO Center= -9.6D-01, 5.1D-02, -1.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.390588 2 O s 51 -2.676404 2 O s
64 -2.651932 2 O dyy 66 -2.389870 2 O dzz
61 -2.365440 2 O dxx 43 -1.246872 2 O s
69 1.161732 3 H s 19 -1.150337 1 Al px
16 1.083264 1 Al px 6 0.965793 1 Al s
Vector 59 Occ=0.000000D+00 E= 3.207124D+00
MO Center= -1.4D+00, 8.8D-01, 9.9D-03, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.240133 3 H pz 76 -0.748987 3 H pz
54 0.271280 2 O pz 65 -0.200581 2 O dyz
46 0.180879 2 O pz 63 0.174864 2 O dxz
42 -0.168015 2 O pz 34 0.155284 1 Al dxz
18 -0.089424 1 Al pz 36 0.079647 1 Al dyz
Vector 60 Occ=0.000000D+00 E= 3.324723D+00
MO Center= -1.4D+00, 8.5D-01, 9.4D-03, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.055583 1 Al s 71 -1.034334 3 H px
51 -0.880993 2 O s 5 0.747384 1 Al s
52 -0.708293 2 O px 72 -0.710464 3 H py
74 0.681369 3 H px 48 -0.542578 2 O px
75 0.543468 3 H py 19 -0.487455 1 Al px
Vector 61 Occ=0.000000D+00 E= 3.510075D+00
MO Center= -1.3D+00, 6.5D-01, 6.8D-03, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.702353 3 H s 47 -1.453725 2 O s
72 1.013771 3 H py 68 -0.880262 3 H s
64 0.821679 2 O dyy 62 -0.780639 2 O dxy
71 -0.703540 3 H px 53 -0.677830 2 O py
6 -0.651337 1 Al s 49 0.636287 2 O py
Vector 62 Occ=0.000000D+00 E= 4.350627D+00
MO Center= -9.4D-01, 6.7D-02, -1.1D-03, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.552258 2 O pz 42 -1.263159 2 O pz
50 -1.026676 2 O pz 54 0.345141 2 O pz
21 -0.211643 1 Al pz 73 -0.206148 3 H pz
76 0.177247 3 H pz 34 -0.166933 1 Al dxz
18 0.124776 1 Al pz 25 0.074055 1 Al pz
Vector 63 Occ=0.000000D+00 E= 4.458930D+00
MO Center= -9.2D-01, 8.1D-02, -8.4D-04, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.977190 2 O s 48 1.647198 2 O px
44 -1.458993 2 O px 16 1.239701 1 Al px
40 1.108510 2 O px 32 -1.042540 1 Al dxx
51 0.779495 2 O s 45 -0.768892 2 O py
41 0.603551 2 O py 19 -0.589877 1 Al px
Vector 64 Occ=0.000000D+00 E= 5.118370D+00
MO Center= -9.5D-01, 2.5D-01, 1.6D-03, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.586072 2 O py 68 -1.357398 3 H s
41 -1.018288 2 O py 62 -1.016706 2 O dxy
44 -0.903889 2 O px 5 0.869011 1 Al s
64 0.797628 2 O dyy 72 0.789742 3 H py
47 0.636665 2 O s 3 -0.621019 1 Al s
Vector 65 Occ=0.000000D+00 E= 5.590832D+00
MO Center= 6.4D-01, -1.0D-01, -1.1D-04, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.711461 1 Al s 6 3.199539 1 Al s
3 -2.552673 1 Al s 26 -2.090043 1 Al dxx
29 -1.996459 1 Al dyy 31 -1.999512 1 Al dzz
35 -1.758210 1 Al dyy 37 -1.760915 1 Al dzz
32 -1.713218 1 Al dxx 4 1.454347 1 Al s
Vector 66 Occ=0.000000D+00 E= 6.103098D+00
MO Center= -9.2D-01, 6.3D-02, -1.1D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.483118 2 O dxz 59 1.281527 2 O dyz
63 -0.749695 2 O dxz 65 -0.653911 2 O dyz
34 -0.170465 1 Al dxz 50 -0.138693 2 O pz
18 0.121499 1 Al pz 76 0.102611 3 H pz
21 -0.092228 1 Al pz 25 0.076672 1 Al pz
Vector 67 Occ=0.000000D+00 E= 6.157781D+00
MO Center= -9.1D-01, 7.0D-02, -9.8D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.300568 2 O dxy 51 -0.852728 2 O s
60 -0.821098 2 O dzz 62 -0.712863 2 O dxy
47 -0.622623 2 O s 58 0.605152 2 O dyy
6 0.551637 1 Al s 66 0.507242 2 O dzz
5 0.495310 1 Al s 16 -0.405020 1 Al px
Vector 68 Occ=0.000000D+00 E= 6.202205D+00
MO Center= -9.2D-01, 5.6D-02, -1.2D-03, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.501465 2 O dyz 57 -1.295605 2 O dxz
65 -0.878017 2 O dyz 63 0.754114 2 O dxz
76 0.217472 3 H pz 28 0.101701 1 Al dxz
34 0.079552 1 Al dxz 21 0.077830 1 Al pz
50 -0.074855 2 O pz 25 -0.060302 1 Al pz
Vector 69 Occ=0.000000D+00 E= 6.539392D+00
MO Center= -9.1D-01, 5.4D-02, -1.2D-03, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.201087 2 O s 55 -1.092489 2 O dxx
5 -0.826001 1 Al s 56 0.787068 2 O dxy
48 0.782829 2 O px 66 -0.779562 2 O dzz
64 -0.675085 2 O dyy 13 0.654698 1 Al px
60 0.637148 2 O dzz 61 0.608763 2 O dxx
Vector 70 Occ=0.000000D+00 E= 6.660694D+00
MO Center= -9.3D-01, 7.4D-02, -9.7D-04, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.179003 3 H s 47 2.008995 2 O s
49 1.453701 2 O py 56 1.313013 2 O dxy
62 -1.154723 2 O dxy 48 -1.073368 2 O px
75 0.982344 3 H py 58 -0.929491 2 O dyy
64 0.741498 2 O dyy 74 -0.549904 3 H px
Vector 71 Occ=0.000000D+00 E= 7.124339D+00
MO Center= 7.2D-01, -1.2D-01, -2.4D-04, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.285606 1 Al pz 21 -1.194722 1 Al pz
9 -1.151690 1 Al pz 15 -0.945999 1 Al pz
18 0.834653 1 Al pz 25 0.836043 1 Al pz
63 0.154915 2 O dxz 57 -0.131670 2 O dxz
65 -0.036947 2 O dyz 59 0.031976 2 O dyz
Vector 72 Occ=0.000000D+00 E= 7.136008D+00
MO Center= 7.1D-01, -1.2D-01, -2.5D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.269267 1 Al py 20 -1.165017 1 Al py
8 -1.134752 1 Al py 14 -0.946757 1 Al py
17 0.838779 1 Al py 24 0.816713 1 Al py
62 0.253732 2 O dxy 16 0.218557 1 Al px
56 -0.210002 2 O dxy 10 0.200462 1 Al px
Vector 73 Occ=0.000000D+00 E= 7.357248D+00
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -1.354148 1 Al px 10 1.329558 1 Al px
7 -1.140522 1 Al px 19 -1.019304 1 Al px
16 0.954384 1 Al px 23 0.738631 1 Al px
5 0.677993 1 Al s 47 -0.582153 2 O s
48 -0.403597 2 O px 51 0.346608 2 O s
Vector 74 Occ=0.000000D+00 E= 1.691676D+01
MO Center= -9.3D-01, 5.3D-02, -1.3D-03, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.884166 2 O s 47 5.434590 2 O s
55 -3.300781 2 O dxx 60 -3.311196 2 O dzz
58 -3.291239 2 O dyy 61 -2.592739 2 O dxx
64 -2.595469 2 O dyy 66 -2.571762 2 O dzz
39 -1.982356 2 O s 51 -1.593314 2 O s
Vector 75 Occ=0.000000D+00 E= 6.556099D+01
MO Center= -9.3D-01, 5.2D-02, -1.3D-03, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.398520 2 O s 47 5.301784 2 O s
39 -4.294223 2 O s 38 2.702219 2 O s
64 -2.315498 2 O dyy 55 -2.301845 2 O dxx
60 -2.308545 2 O dzz 58 -2.293982 2 O dyy
61 -2.299835 2 O dxx 66 -2.272506 2 O dzz
Vector 76 Occ=0.000000D+00 E= 1.213657D+02
MO Center= 7.2D-01, -1.3D-01, -2.4D-04, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.879357 1 Al s 1 -1.562662 1 Al s
3 -1.398215 1 Al s 5 0.927737 1 Al s
4 0.673420 1 Al s 6 0.615788 1 Al s
26 -0.445269 1 Al dxx 29 -0.428259 1 Al dyy
31 -0.428351 1 Al dzz 32 -0.356388 1 Al dxx
center of mass
--------------
x = 0.14294002 y = -0.06397099 z = -0.00062249
moments of inertia (a.u.)
------------------
4.660584775934 16.237174764275 0.004285208585
16.237174764275 105.625497686701 -0.032435544233
0.004285208585 -0.032435544233 110.285148902773
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -10.000000 -10.000000 22.000000
1 1 0 0 2.540436 0.699627 0.699627 1.141181
1 0 1 0 -0.007175 0.204954 0.204954 -0.417082
1 0 0 1 0.005526 0.004560 0.004560 -0.003595
2 2 0 0 1.080735 -27.408172 -27.408172 55.897079
2 1 1 0 -3.521644 3.487116 3.487116 -10.495877
2 1 0 1 -0.032255 -0.001021 -0.001021 -0.030213
2 0 2 0 -5.371151 -4.650405 -4.650405 3.929659
2 0 1 1 0.026339 -0.004049 -0.004049 0.034436
2 0 0 2 -7.696231 -3.848335 -3.848335 0.000439
Line search:
step= 1.00 grad=-1.9D-03 hess= 8.7D-04 energy= -317.145699 mode=accept
new step= 1.00 predicted energy= -317.145699
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
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 Al 13.0000 0.72409657 -0.12535230 -0.00023555
2 O 8.0000 -0.92431355 0.05967351 -0.00117269
3 H 1.0000 -1.41485983 0.93148152 0.01054142
Atomic Mass
-----------
Al 26.981540
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 40.2931061887
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.1411811805 -0.4170819684 -0.0035947147
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Al 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 20
Alpha electrons : 10
Beta electrons : 10
Charge : 2
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 76
number of shells: 32
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Al 1.25 88 12.0 590
O 0.60 49 10.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 182
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Time after variat. SCF: 30.8
Time prior to 1st pass: 30.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255786
Stack Space remaining (MW): 62.26 62258668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -317.1456993997 -3.57D+02 1.69D-06 1.07D-09 31.2
d= 0,ls=0.0,diis 2 -317.1456993972 2.52D-09 1.43D-06 2.94D-08 31.6
Total DFT energy = -317.145699397223
One electron energy = -508.020828792686
Coulomb energy = 177.424120643068
Exchange-Corr. energy = -26.842097436338
Nuclear repulsion energy = 40.293106188733
Numeric. integr. density = 19.999999345047
Total iterative time = 0.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-5.610442D+01
MO Center= 7.2D-01, -1.3D-01, -2.4D-04, r^2= 5.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.644162 1 Al s 1 0.419332 1 Al s
Vector 2 Occ=2.000000D+00 E=-1.931045D+01
MO Center= -9.2D-01, 6.0D-02, -1.2D-03, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.553220 2 O s 39 0.462208 2 O s
47 0.033327 2 O s
Vector 3 Occ=2.000000D+00 E=-4.647761D+00
MO Center= 7.3D-01, -1.3D-01, -2.6D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.555610 1 Al s 4 0.557822 1 Al s
2 -0.294431 1 Al s 1 -0.114842 1 Al s
Vector 4 Occ=2.000000D+00 E=-3.251296D+00
MO Center= 7.3D-01, -1.2D-01, -2.2D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.661575 1 Al py 8 0.426462 1 Al py
10 0.127736 1 Al px 7 0.082284 1 Al px
14 0.048551 1 Al py
Vector 5 Occ=2.000000D+00 E=-3.249996D+00
MO Center= 7.3D-01, -1.3D-01, -2.4D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.673757 1 Al pz 9 0.434427 1 Al pz
15 0.049252 1 Al pz
Vector 6 Occ=2.000000D+00 E=-3.246861D+00
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.660448 1 Al px 7 0.426437 1 Al px
11 -0.127381 1 Al py 8 -0.082276 1 Al py
13 0.049277 1 Al px
Vector 7 Occ=2.000000D+00 E=-1.427505D+00
MO Center= -8.7D-01, 1.9D-01, 8.3D-04, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.565377 2 O s 47 0.374049 2 O s
39 -0.186309 2 O s 38 -0.122468 2 O s
67 0.089294 3 H s 45 0.060011 2 O py
5 0.056858 1 Al s 68 0.056145 3 H s
4 -0.052275 1 Al s 13 -0.052434 1 Al px
Vector 8 Occ=2.000000D+00 E=-9.903670D-01
MO Center= -7.9D-01, 1.4D-01, 2.5D-04, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.286399 2 O px 5 0.267796 1 Al s
45 -0.230685 2 O py 48 0.205747 2 O px
40 0.192927 2 O px 68 -0.175302 3 H s
41 -0.158781 2 O py 67 -0.155651 3 H s
49 -0.152438 2 O py 4 -0.136763 1 Al s
Vector 9 Occ=2.000000D+00 E=-8.459486D-01
MO Center= -6.2D-01, 7.0D-02, -3.4D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.352749 1 Al s 45 0.305881 2 O py
49 0.270576 2 O py 44 0.217547 2 O px
41 0.210889 2 O py 43 -0.186196 2 O s
48 0.173931 2 O px 4 -0.150647 1 Al s
40 0.146115 2 O px 47 -0.120595 2 O s
Vector 10 Occ=2.000000D+00 E=-8.091477D-01
MO Center= -7.9D-01, 6.6D-02, -7.9D-04, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.428330 2 O pz 50 0.378753 2 O pz
42 0.291179 2 O pz 15 0.126046 1 Al pz
18 0.098154 1 Al pz 34 -0.083918 1 Al dxz
28 -0.067661 1 Al dxz 12 -0.058209 1 Al pz
63 0.049057 2 O dxz 9 -0.037919 1 Al pz
Vector 11 Occ=0.000000D+00 E=-7.697849D-01
MO Center= 8.1D-01, -2.0D-01, -1.2D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.719798 1 Al s 13 0.255730 1 Al px
4 -0.242804 1 Al s 44 -0.213499 2 O px
6 0.196104 1 Al s 48 -0.185442 2 O px
3 -0.165875 1 Al s 40 -0.143129 2 O px
16 0.122430 1 Al px 10 -0.109340 1 Al px
Vector 12 Occ=0.000000D+00 E=-5.760233D-01
MO Center= 8.0D-01, -9.6D-02, 3.8D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.621398 1 Al py 14 0.451999 1 Al py
11 -0.184351 1 Al py 33 0.128568 1 Al dxy
8 -0.121753 1 Al py 45 -0.102396 2 O py
68 -0.084970 3 H s 49 -0.084135 2 O py
41 -0.068816 2 O py 13 0.067854 1 Al px
Vector 13 Occ=0.000000D+00 E=-5.681515D-01
MO Center= 8.1D-01, -1.3D-01, -7.3D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.626149 1 Al pz 15 0.448013 1 Al pz
12 -0.182338 1 Al pz 34 0.162755 1 Al dxz
46 -0.154364 2 O pz 50 -0.151358 2 O pz
9 -0.120496 1 Al pz 42 -0.103968 2 O pz
28 0.076991 1 Al dxz 21 0.057583 1 Al pz
Vector 14 Occ=0.000000D+00 E=-4.757033D-01
MO Center= 6.2D-01, -7.1D-03, 1.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.672308 1 Al px 6 -0.445635 1 Al s
51 0.397600 2 O s 47 0.346610 2 O s
19 0.339417 1 Al px 13 0.288245 1 Al px
32 0.257251 1 Al dxx 5 -0.238723 1 Al s
43 0.229995 2 O s 69 -0.219750 3 H s
Vector 15 Occ=0.000000D+00 E=-3.596904D-01
MO Center= -9.3D-01, 9.7D-01, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.148842 3 H s 47 -0.569016 2 O s
68 0.423048 3 H s 6 -0.338224 1 Al s
19 0.337309 1 Al px 52 0.313560 2 O px
5 -0.301909 1 Al s 70 0.303262 3 H s
16 0.275865 1 Al px 49 -0.263462 2 O py
Vector 16 Occ=0.000000D+00 E=-3.032531D-01
MO Center= 1.2D+00, -2.3D-01, -7.7D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.068953 1 Al s 5 1.004844 1 Al s
51 -0.763777 2 O s 69 0.708256 3 H s
53 -0.360368 2 O py 35 0.327451 1 Al dyy
37 -0.302627 1 Al dzz 19 -0.175997 1 Al px
33 0.175478 1 Al dxy 4 -0.170140 1 Al s
Vector 17 Occ=0.000000D+00 E=-2.954503D-01
MO Center= 7.0D-01, -9.1D-02, 2.2D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.547287 1 Al dyz 30 0.313478 1 Al dyz
34 0.082778 1 Al dxz 50 -0.056698 2 O pz
54 0.047746 2 O pz 76 0.046785 3 H pz
65 0.033777 2 O dyz 25 0.031240 1 Al pz
15 -0.026251 1 Al pz
Vector 18 Occ=0.000000D+00 E=-2.941187D-01
MO Center= 6.9D-01, -1.8D-01, -1.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.770975 2 O s 35 -0.682696 1 Al dyy
37 0.649493 1 Al dzz 5 0.461405 1 Al s
22 -0.433318 1 Al s 6 -0.423303 1 Al s
69 -0.404364 3 H s 53 0.382140 2 O py
47 -0.204077 2 O s 23 -0.186070 1 Al px
Vector 19 Occ=0.000000D+00 E=-2.702778D-01
MO Center= 5.5D-01, 6.7D-02, 2.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.298310 1 Al dxy 51 -1.016781 2 O s
69 0.904690 3 H s 53 -0.856104 2 O py
22 0.597738 1 Al s 20 0.575870 1 Al py
70 -0.512918 3 H s 49 0.431762 2 O py
23 -0.378412 1 Al px 19 0.363495 1 Al px
Vector 20 Occ=0.000000D+00 E=-2.535946D-01
MO Center= 7.2D-02, -7.0D-02, -8.7D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.243708 1 Al dxz 54 -0.624241 2 O pz
25 -0.620558 1 Al pz 21 0.517593 1 Al pz
50 0.446662 2 O pz 28 0.245301 1 Al dxz
46 0.185020 2 O pz 42 0.142259 2 O pz
15 0.057949 1 Al pz
Vector 21 Occ=0.000000D+00 E=-2.442882D-01
MO Center= 7.8D-01, -1.3D-01, -2.3D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.684696 1 Al dxz 21 0.537730 1 Al pz
25 0.534396 1 Al pz 18 -0.418933 1 Al pz
15 -0.372672 1 Al pz 50 0.141296 2 O pz
36 -0.119307 1 Al dyz 28 0.116010 1 Al dxz
12 0.107332 1 Al pz 9 0.069420 1 Al pz
Vector 22 Occ=0.000000D+00 E=-2.427298D-01
MO Center= 5.6D-02, -3.4D-01, -4.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.690177 1 Al py 51 -0.584869 2 O s
23 0.563553 1 Al px 6 0.490338 1 Al s
19 -0.428335 1 Al px 47 0.356888 2 O s
14 -0.319303 1 Al py 17 -0.295212 1 Al py
20 0.273373 1 Al py 70 -0.265032 3 H s
Vector 23 Occ=0.000000D+00 E=-2.130315D-01
MO Center= 7.2D-01, -2.0D-01, -1.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.662804 1 Al px 22 -1.359917 1 Al s
6 1.165359 1 Al s 51 -0.801944 2 O s
24 -0.732143 1 Al py 70 0.694200 3 H s
69 0.611667 3 H s 16 -0.423899 1 Al px
19 -0.386748 1 Al px 68 0.269424 3 H s
Vector 24 Occ=0.000000D+00 E=-1.723724D-01
MO Center= -1.1D+00, 1.1D-01, -8.4D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.532080 3 H s 69 -1.149648 3 H s
19 1.132565 1 Al px 52 -1.048134 2 O px
22 -0.968534 1 Al s 51 0.952152 2 O s
5 0.762832 1 Al s 16 -0.633251 1 Al px
6 -0.577284 1 Al s 35 0.318082 1 Al dyy
Vector 25 Occ=0.000000D+00 E=-1.407181D-01
MO Center= -4.3D-01, 5.5D-02, -1.5D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.587817 2 O pz 34 1.251415 1 Al dxz
21 -0.971205 1 Al pz 18 -0.283497 1 Al pz
28 0.239464 1 Al dxz 36 -0.167784 1 Al dyz
50 -0.140063 2 O pz 15 0.097615 1 Al pz
76 0.096215 3 H pz 46 -0.068064 2 O pz
Vector 26 Occ=0.000000D+00 E=-1.312670D-01
MO Center= -9.0D-01, 4.9D-01, 5.2D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.174211 2 O s 47 -2.239168 2 O s
19 1.657984 1 Al px 70 -1.286064 3 H s
20 1.190811 1 Al py 23 -0.968086 1 Al px
24 -0.670481 1 Al py 33 -0.597093 1 Al dxy
52 0.553526 2 O px 6 -0.530281 1 Al s
Vector 27 Occ=0.000000D+00 E=-1.160025D-01
MO Center= 1.6D+00, -1.1D-01, 2.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.156371 1 Al s 23 -3.936873 1 Al px
19 3.443430 1 Al px 51 -2.606706 2 O s
52 -1.831468 2 O px 70 -1.646838 3 H s
16 -1.038561 1 Al px 22 -0.861102 1 Al s
5 -0.828316 1 Al s 69 0.601232 3 H s
Vector 28 Occ=0.000000D+00 E=-1.112779D-01
MO Center= -1.9D-01, 3.0D-02, -1.9D-06, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.942244 1 Al s 51 -2.975269 2 O s
6 -2.853128 1 Al s 19 -2.382830 1 Al px
70 -2.228952 3 H s 20 1.997576 1 Al py
52 -1.869116 2 O px 5 1.634604 1 Al s
24 -1.243161 1 Al py 23 0.987511 1 Al px
Vector 29 Occ=0.000000D+00 E=-1.014706D-01
MO Center= 7.0D-01, -1.3D-01, -2.6D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.990915 1 Al pz 25 -6.251300 1 Al pz
18 -0.768227 1 Al pz 15 -0.321634 1 Al pz
54 -0.196278 2 O pz 34 -0.193938 1 Al dxz
20 -0.102589 1 Al py 24 0.091730 1 Al py
12 0.090096 1 Al pz 9 0.060863 1 Al pz
Vector 30 Occ=0.000000D+00 E=-9.865390D-02
MO Center= 7.2D-01, -1.4D-01, -4.9D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.507276 1 Al py 24 -6.194646 1 Al py
70 1.571938 3 H s 19 1.316266 1 Al px
22 -1.211936 1 Al s 51 1.018982 2 O s
17 -0.842316 1 Al py 52 0.706677 2 O px
69 -0.638847 3 H s 23 -0.579939 1 Al px
Vector 31 Occ=0.000000D+00 E=-7.018161D-02
MO Center= 4.0D-01, -3.1D-01, -3.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.385052 1 Al s 19 -8.793311 1 Al px
23 7.745554 1 Al px 22 -4.107311 1 Al s
51 -3.570769 2 O s 52 -2.376065 2 O px
24 -1.754057 1 Al py 70 1.735408 3 H s
20 1.663883 1 Al py 5 -1.621690 1 Al s
Vector 32 Occ=0.000000D+00 E=-5.095060D-02
MO Center= -7.8D-01, -7.5D-02, -2.8D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.723073 2 O s 69 -6.216197 3 H s
53 4.578650 2 O py 20 -2.618601 1 Al py
6 -2.092256 1 Al s 24 2.009699 1 Al py
23 -1.904533 1 Al px 22 1.734678 1 Al s
19 1.596910 1 Al px 70 -1.515088 3 H s
Vector 33 Occ=0.000000D+00 E= 8.161154D-02
MO Center= 5.1D-03, 1.3D-02, 2.0D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.177043 2 O s 6 -9.378641 1 Al s
16 5.063027 1 Al px 19 3.624363 1 Al px
52 3.101375 2 O px 32 -2.618621 1 Al dxx
69 -2.294096 3 H s 23 -2.166877 1 Al px
47 1.879751 2 O s 48 1.503719 2 O px
Vector 34 Occ=0.000000D+00 E= 1.247689D-01
MO Center= -1.4D+00, 1.0D+00, 1.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.216606 1 Al s 69 -5.009435 3 H s
19 -3.153712 1 Al px 23 2.867109 1 Al px
51 -2.403805 2 O s 70 2.343962 3 H s
52 -2.312723 2 O px 16 -2.234514 1 Al px
22 -2.164234 1 Al s 68 1.869225 3 H s
Vector 35 Occ=0.000000D+00 E= 2.373817D-01
MO Center= -4.5D-02, 1.4D-01, 1.9D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.277107 1 Al px 51 4.829366 2 O s
19 -3.576827 1 Al px 20 3.309476 1 Al py
23 3.061012 1 Al px 52 2.888199 2 O px
24 -2.679410 1 Al py 32 -2.224795 1 Al dxx
47 2.044760 2 O s 17 -1.783711 1 Al py
Vector 36 Occ=0.000000D+00 E= 2.614566D-01
MO Center= 1.5D+00, 3.8D-01, 9.0D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.138506 1 Al s 22 -3.452057 1 Al s
32 -3.080665 1 Al dxx 37 -2.916139 1 Al dzz
35 -2.891666 1 Al dyy 19 2.383959 1 Al px
20 1.948907 1 Al py 24 -1.560326 1 Al py
16 -1.511784 1 Al px 23 -1.393968 1 Al px
Vector 37 Occ=0.000000D+00 E= 2.627322D-01
MO Center= 7.5D-01, -1.3D-01, -5.8D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.303892 1 Al pz 25 -4.527063 1 Al pz
18 -3.356332 1 Al pz 15 1.867150 1 Al pz
12 -0.260959 1 Al pz 50 0.171479 2 O pz
9 -0.148932 1 Al pz 20 -0.091357 1 Al py
34 0.086783 1 Al dxz 24 0.065635 1 Al py
Vector 38 Occ=0.000000D+00 E= 2.629809D-01
MO Center= 3.6D-01, -9.1D-01, -1.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.970847 1 Al py 6 -3.986565 1 Al s
24 -3.474799 1 Al py 17 -2.678047 1 Al py
32 2.274563 1 Al dxx 16 -2.261877 1 Al px
19 1.702508 1 Al px 35 1.637962 1 Al dyy
37 1.610020 1 Al dzz 22 1.581350 1 Al s
Vector 39 Occ=0.000000D+00 E= 2.727082D-01
MO Center= -1.3D+00, 6.8D-01, 7.2D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.165909 3 H pz 54 -0.709450 2 O pz
34 -0.553215 1 Al dxz 50 -0.306620 2 O pz
21 0.247762 1 Al pz 18 0.216783 1 Al pz
65 0.190066 2 O dyz 30 -0.188810 1 Al dyz
46 -0.133998 2 O pz 15 0.079384 1 Al pz
Vector 40 Occ=0.000000D+00 E= 3.639214D-01
MO Center= -8.3D-01, 3.8D-01, 3.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.045494 1 Al s 19 -2.621230 1 Al px
52 -1.897287 2 O px 23 1.669018 1 Al px
51 -1.532050 2 O s 49 -1.519967 2 O py
68 1.342875 3 H s 47 -1.319115 2 O s
74 1.187927 3 H px 20 1.013159 1 Al py
Vector 41 Occ=0.000000D+00 E= 4.357740D-01
MO Center= -3.4D-01, 3.0D-01, 3.7D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.888977 2 O s 6 4.069204 1 Al s
49 2.837485 2 O py 19 -2.644977 1 Al px
51 -2.599974 2 O s 68 -2.429934 3 H s
23 2.158712 1 Al px 22 -1.443097 1 Al s
33 1.418419 1 Al dxy 75 1.349617 3 H py
Vector 42 Occ=0.000000D+00 E= 5.112953D-01
MO Center= -2.9D-01, -6.3D-02, -1.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.756856 2 O pz 34 1.294766 1 Al dxz
28 -0.830100 1 Al dxz 46 -0.700381 2 O pz
54 -0.511169 2 O pz 18 -0.345790 1 Al pz
30 0.255526 1 Al dyz 42 -0.229456 2 O pz
76 -0.229155 3 H pz 21 0.209537 1 Al pz
Vector 43 Occ=0.000000D+00 E= 5.279502D-01
MO Center= -9.8D-01, -2.9D-01, -6.5D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.923067 2 O s 51 -3.900743 2 O s
43 -2.576499 2 O s 64 -1.204246 2 O dyy
66 -1.173090 2 O dzz 61 -1.147341 2 O dxx
19 -1.117432 1 Al px 16 1.025394 1 Al px
69 0.963169 3 H s 32 -0.949245 1 Al dxx
Vector 44 Occ=0.000000D+00 E= 6.105959D-01
MO Center= 7.1D-01, -1.2D-01, -2.1D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.845078 1 Al dyz 36 -1.123438 1 Al dyz
28 0.479032 1 Al dxz 34 -0.469131 1 Al dxz
54 -0.153890 2 O pz 76 0.121216 3 H pz
63 -0.117030 2 O dxz 21 0.099751 1 Al pz
65 0.077051 2 O dyz 50 -0.065536 2 O pz
Vector 45 Occ=0.000000D+00 E= 6.165287D-01
MO Center= 6.4D-01, -1.4D-01, -6.6D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.221217 2 O s 47 1.160826 2 O s
29 0.968365 1 Al dyy 31 -0.895145 1 Al dzz
37 0.620688 1 Al dzz 69 0.623772 3 H s
6 0.586651 1 Al s 35 -0.550300 1 Al dyy
48 0.524474 2 O px 19 -0.512408 1 Al px
Vector 46 Occ=0.000000D+00 E= 6.541178D-01
MO Center= -1.1D-02, -6.8D-02, -1.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.513339 1 Al dxz 34 -1.174517 1 Al dxz
50 0.936782 2 O pz 54 -0.925024 2 O pz
21 0.647304 1 Al pz 63 -0.525324 2 O dxz
30 -0.434382 1 Al dyz 46 -0.407186 2 O pz
36 0.338313 1 Al dyz 25 -0.249981 1 Al pz
Vector 47 Occ=0.000000D+00 E= 6.789537D-01
MO Center= 1.0D-01, -1.3D-01, -1.7D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.366331 1 Al s 51 -5.021929 2 O s
16 -3.233253 1 Al px 48 -2.708260 2 O px
5 2.553252 1 Al s 47 -2.021770 2 O s
19 -1.679082 1 Al px 32 1.662624 1 Al dxx
35 -1.293594 1 Al dyy 37 -1.209976 1 Al dzz
Vector 48 Occ=0.000000D+00 E= 7.072139D-01
MO Center= -2.9D-01, -1.2D-01, -2.4D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.612878 2 O px 6 2.392116 1 Al s
19 -2.044902 1 Al px 47 2.044712 2 O s
68 1.525632 3 H s 53 1.401042 2 O py
69 -1.369285 3 H s 49 -1.360802 2 O py
5 -1.261451 1 Al s 23 1.221659 1 Al px
Vector 49 Occ=0.000000D+00 E= 7.380786D-01
MO Center= -2.2D-01, -1.8D-02, -7.5D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.164966 2 O s 6 -3.686548 1 Al s
47 -3.477893 2 O s 69 -2.399461 3 H s
19 2.346977 1 Al px 53 1.947129 2 O py
23 -1.784159 1 Al px 27 -1.290053 1 Al dxy
20 -1.265179 1 Al py 33 1.208393 1 Al dxy
Vector 50 Occ=0.000000D+00 E= 8.459985D-01
MO Center= -1.3D+00, 9.1D-01, 1.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.078465 3 H s 47 -2.124462 2 O s
75 -2.100742 3 H py 6 -1.523506 1 Al s
68 1.406518 3 H s 74 1.115111 3 H px
52 0.984496 2 O px 19 0.850119 1 Al px
49 -0.825945 2 O py 53 -0.819113 2 O py
Vector 51 Occ=0.000000D+00 E= 1.036105D+00
MO Center= -7.5D-01, 1.1D-01, -9.3D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.337056 2 O dxz 65 1.135524 2 O dyz
28 0.633469 1 Al dxz 50 0.453528 2 O pz
76 -0.330919 3 H pz 34 0.236109 1 Al dxz
18 -0.215067 1 Al pz 21 0.187340 1 Al pz
36 -0.172132 1 Al dyz 15 -0.153114 1 Al pz
Vector 52 Occ=0.000000D+00 E= 1.182954D+00
MO Center= -8.5D-01, 3.0D-01, 2.6D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.469492 2 O s 47 2.057434 2 O s
16 1.520843 1 Al px 48 1.428463 2 O px
62 1.331883 2 O dxy 69 -1.191171 3 H s
32 -1.155670 1 Al dxx 74 -0.900132 3 H px
66 -0.813726 2 O dzz 27 0.735039 1 Al dxy
Vector 53 Occ=0.000000D+00 E= 1.211519D+00
MO Center= -9.4D-01, 1.9D-01, 7.5D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.584408 2 O dyz 63 -1.201652 2 O dxz
76 -0.829130 3 H pz 28 -0.521829 1 Al dxz
50 0.381392 2 O pz 15 0.157130 1 Al pz
34 0.145894 1 Al dxz 18 -0.116886 1 Al pz
54 0.113156 2 O pz 36 -0.078399 1 Al dyz
Vector 54 Occ=0.000000D+00 E= 1.300246D+00
MO Center= 7.6D-01, -1.3D-01, -2.0D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.583271 1 Al s 6 8.262630 1 Al s
32 -4.385639 1 Al dxx 35 -4.200693 1 Al dyy
37 -4.195774 1 Al dzz 4 -3.143376 1 Al s
31 -2.943416 1 Al dzz 29 -2.923286 1 Al dyy
26 -2.596356 1 Al dxx 22 -2.269377 1 Al s
Vector 55 Occ=0.000000D+00 E= 1.695740D+00
MO Center= -9.9D-01, 1.5D-01, 3.2D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.848309 3 H s 47 -4.182504 2 O s
49 -3.944507 2 O py 48 2.895029 2 O px
75 -2.452394 3 H py 74 1.588011 3 H px
62 1.565873 2 O dxy 64 -1.525390 2 O dyy
69 -1.276267 3 H s 6 0.987850 1 Al s
Vector 56 Occ=0.000000D+00 E= 1.787675D+00
MO Center= -6.2D-01, 8.6D-02, -1.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.905451 2 O s 68 -2.554527 3 H s
5 -1.793053 1 Al s 66 -1.652564 2 O dzz
13 1.563164 1 Al px 49 1.476651 2 O py
51 -1.477622 2 O s 62 -1.430430 2 O dxy
43 -1.361741 2 O s 75 1.328231 3 H py
Vector 57 Occ=0.000000D+00 E= 2.062218D+00
MO Center= -1.2D+00, 6.9D-01, 7.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.168790 3 H s 69 -1.625541 3 H s
67 -1.437276 3 H s 47 1.409449 2 O s
6 1.357261 1 Al s 61 -1.153162 2 O dxx
19 -1.010709 1 Al px 70 0.944815 3 H s
23 0.918661 1 Al px 66 -0.759792 2 O dzz
Vector 58 Occ=0.000000D+00 E= 2.551957D+00
MO Center= -9.6D-01, 5.1D-02, -1.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.390589 2 O s 51 -2.676403 2 O s
64 -2.651932 2 O dyy 66 -2.389869 2 O dzz
61 -2.365439 2 O dxx 43 -1.246873 2 O s
69 1.161734 3 H s 19 -1.150337 1 Al px
16 1.083265 1 Al px 6 0.965793 1 Al s
Vector 59 Occ=0.000000D+00 E= 3.207123D+00
MO Center= -1.4D+00, 8.8D-01, 9.9D-03, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.240133 3 H pz 76 -0.748986 3 H pz
54 0.271280 2 O pz 65 -0.200581 2 O dyz
46 0.180879 2 O pz 63 0.174864 2 O dxz
42 -0.168015 2 O pz 34 0.155284 1 Al dxz
18 -0.089423 1 Al pz 36 0.079647 1 Al dyz
Vector 60 Occ=0.000000D+00 E= 3.324723D+00
MO Center= -1.4D+00, 8.5D-01, 9.4D-03, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.055582 1 Al s 71 -1.034335 3 H px
51 -0.880992 2 O s 5 0.747384 1 Al s
52 -0.708293 2 O px 72 -0.710463 3 H py
74 0.681369 3 H px 48 -0.542577 2 O px
75 0.543468 3 H py 19 -0.487454 1 Al px
Vector 61 Occ=0.000000D+00 E= 3.510074D+00
MO Center= -1.3D+00, 6.5D-01, 6.8D-03, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.702353 3 H s 47 -1.453724 2 O s
72 1.013772 3 H py 68 -0.880261 3 H s
64 0.821678 2 O dyy 62 -0.780638 2 O dxy
71 -0.703538 3 H px 53 -0.677831 2 O py
6 -0.651337 1 Al s 49 0.636287 2 O py
Vector 62 Occ=0.000000D+00 E= 4.350623D+00
MO Center= -9.4D-01, 6.7D-02, -1.1D-03, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.552258 2 O pz 42 -1.263159 2 O pz
50 -1.026676 2 O pz 54 0.345141 2 O pz
21 -0.211643 1 Al pz 73 -0.206148 3 H pz
76 0.177247 3 H pz 34 -0.166933 1 Al dxz
18 0.124776 1 Al pz 25 0.074055 1 Al pz
Vector 63 Occ=0.000000D+00 E= 4.458927D+00
MO Center= -9.2D-01, 8.1D-02, -8.4D-04, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.977187 2 O s 48 1.647199 2 O px
44 -1.458993 2 O px 16 1.239702 1 Al px
40 1.108510 2 O px 32 -1.042539 1 Al dxx
51 0.779497 2 O s 45 -0.768893 2 O py
41 0.603551 2 O py 19 -0.589877 1 Al px
Vector 64 Occ=0.000000D+00 E= 5.118368D+00
MO Center= -9.5D-01, 2.5D-01, 1.6D-03, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.586072 2 O py 68 -1.357399 3 H s
41 -1.018288 2 O py 62 -1.016707 2 O dxy
44 -0.903889 2 O px 5 0.869009 1 Al s
64 0.797628 2 O dyy 72 0.789743 3 H py
47 0.636665 2 O s 3 -0.621018 1 Al s
Vector 65 Occ=0.000000D+00 E= 5.590830D+00
MO Center= 6.4D-01, -1.0D-01, -1.1D-04, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.711461 1 Al s 6 3.199540 1 Al s
3 -2.552673 1 Al s 26 -2.090043 1 Al dxx
29 -1.996459 1 Al dyy 31 -1.999512 1 Al dzz
35 -1.758210 1 Al dyy 37 -1.760915 1 Al dzz
32 -1.713218 1 Al dxx 4 1.454347 1 Al s
Vector 66 Occ=0.000000D+00 E= 6.103094D+00
MO Center= -9.2D-01, 6.3D-02, -1.1D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.483117 2 O dxz 59 1.281528 2 O dyz
63 -0.749694 2 O dxz 65 -0.653913 2 O dyz
34 -0.170465 1 Al dxz 50 -0.138693 2 O pz
18 0.121499 1 Al pz 76 0.102612 3 H pz
21 -0.092228 1 Al pz 25 0.076672 1 Al pz
Vector 67 Occ=0.000000D+00 E= 6.157777D+00
MO Center= -9.1D-01, 7.0D-02, -9.8D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.300568 2 O dxy 51 -0.852728 2 O s
60 -0.821098 2 O dzz 62 -0.712862 2 O dxy
47 -0.622624 2 O s 58 0.605152 2 O dyy
6 0.551637 1 Al s 66 0.507242 2 O dzz
5 0.495311 1 Al s 16 -0.405020 1 Al px
Vector 68 Occ=0.000000D+00 E= 6.202201D+00
MO Center= -9.2D-01, 5.6D-02, -1.2D-03, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.501463 2 O dyz 57 -1.295607 2 O dxz
65 -0.878017 2 O dyz 63 0.754115 2 O dxz
76 0.217472 3 H pz 28 0.101701 1 Al dxz
34 0.079553 1 Al dxz 21 0.077830 1 Al pz
50 -0.074855 2 O pz 25 -0.060302 1 Al pz
Vector 69 Occ=0.000000D+00 E= 6.539389D+00
MO Center= -9.1D-01, 5.4D-02, -1.2D-03, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.201084 2 O s 55 -1.092489 2 O dxx
5 -0.826000 1 Al s 56 0.787067 2 O dxy
48 0.782830 2 O px 66 -0.779561 2 O dzz
64 -0.675087 2 O dyy 13 0.654698 1 Al px
60 0.637147 2 O dzz 61 0.608764 2 O dxx
Vector 70 Occ=0.000000D+00 E= 6.660691D+00
MO Center= -9.3D-01, 7.4D-02, -9.7D-04, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.179003 3 H s 47 2.008998 2 O s
49 1.453702 2 O py 56 1.313014 2 O dxy
62 -1.154724 2 O dxy 48 -1.073367 2 O px
75 0.982345 3 H py 58 -0.929490 2 O dyy
64 0.741497 2 O dyy 74 -0.549904 3 H px
Vector 71 Occ=0.000000D+00 E= 7.124336D+00
MO Center= 7.2D-01, -1.2D-01, -2.4D-04, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.285606 1 Al pz 21 -1.194722 1 Al pz
9 -1.151690 1 Al pz 15 -0.945999 1 Al pz
18 0.834653 1 Al pz 25 0.836043 1 Al pz
63 0.154915 2 O dxz 57 -0.131669 2 O dxz
65 -0.036947 2 O dyz 59 0.031976 2 O dyz
Vector 72 Occ=0.000000D+00 E= 7.136005D+00
MO Center= 7.1D-01, -1.2D-01, -2.5D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.269267 1 Al py 20 -1.165017 1 Al py
8 -1.134752 1 Al py 14 -0.946757 1 Al py
17 0.838779 1 Al py 24 0.816713 1 Al py
62 0.253731 2 O dxy 16 0.218556 1 Al px
56 -0.210002 2 O dxy 10 0.200461 1 Al px
Vector 73 Occ=0.000000D+00 E= 7.357245D+00
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -1.354148 1 Al px 10 1.329558 1 Al px
7 -1.140522 1 Al px 19 -1.019304 1 Al px
16 0.954384 1 Al px 23 0.738631 1 Al px
5 0.677995 1 Al s 47 -0.582153 2 O s
48 -0.403598 2 O px 51 0.346608 2 O s
Vector 74 Occ=0.000000D+00 E= 1.691676D+01
MO Center= -9.3D-01, 5.3D-02, -1.3D-03, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.884166 2 O s 47 5.434590 2 O s
55 -3.300781 2 O dxx 60 -3.311196 2 O dzz
58 -3.291239 2 O dyy 61 -2.592739 2 O dxx
64 -2.595469 2 O dyy 66 -2.571762 2 O dzz
39 -1.982356 2 O s 51 -1.593314 2 O s
Vector 75 Occ=0.000000D+00 E= 6.556098D+01
MO Center= -9.3D-01, 5.2D-02, -1.3D-03, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.398521 2 O s 47 5.301784 2 O s
39 -4.294223 2 O s 38 2.702219 2 O s
64 -2.315498 2 O dyy 55 -2.301845 2 O dxx
60 -2.308545 2 O dzz 58 -2.293982 2 O dyy
61 -2.299835 2 O dxx 66 -2.272506 2 O dzz
Vector 76 Occ=0.000000D+00 E= 1.213657D+02
MO Center= 7.2D-01, -1.3D-01, -2.4D-04, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.879357 1 Al s 1 -1.562662 1 Al s
3 -1.398215 1 Al s 5 0.927737 1 Al s
4 0.673420 1 Al s 6 0.615788 1 Al s
26 -0.445269 1 Al dxx 29 -0.428259 1 Al dyy
31 -0.428351 1 Al dzz 32 -0.356388 1 Al dxx
center of mass
--------------
x = 0.14294002 y = -0.06397099 z = -0.00062249
moments of inertia (a.u.)
------------------
4.660584775934 16.237174764275 0.004285208585
16.237174764275 105.625497686701 -0.032435544233
0.004285208585 -0.032435544233 110.285148902773
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -10.000000 -10.000000 22.000000
1 1 0 0 2.540487 0.699653 0.699653 1.141181
1 0 1 0 -0.007180 0.204951 0.204951 -0.417082
1 0 0 1 0.005526 0.004560 0.004560 -0.003595
2 2 0 0 1.080797 -27.408141 -27.408141 55.897079
2 1 1 0 -3.521662 3.487107 3.487107 -10.495877
2 1 0 1 -0.032255 -0.001021 -0.001021 -0.030213
2 0 2 0 -5.371117 -4.650388 -4.650388 3.929659
2 0 1 1 0.026339 -0.004049 -0.004049 0.034436
2 0 0 2 -7.696194 -3.848316 -3.848316 0.000439
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 20
Alpha electrons : 10
Beta electrons : 10
Charge : 2
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 76
number of shells: 32
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Al 1.25 88 12.0 590
O 0.60 49 10.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 182
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 1.368344 -0.236881 -0.000445 -0.000066 -0.000068 -0.000001
2 O -1.746699 0.112767 -0.002216 0.000615 -0.000665 -0.000008
3 H -2.673697 1.760245 0.019920 -0.000549 0.000733 0.000010
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 1.69 |
----------------------------------------
| WALL | 0.00 | 1.94 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -317.14569940 -1.0D-03 0.00091 0.00053 0.01943 0.03407 34.4
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 1.65876 -0.00006
2 Stretch 2 3 1.00041 0.00091
3 Bend 1 2 3 125.76651 0.00012
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Al 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 20
Alpha electrons : 10
Beta electrons : 10
Charge : 2
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 76
number of shells: 32
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Al 1.25 88 12.0 590
O 0.60 49 10.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 182
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Time after variat. SCF: 34.4
Time prior to 1st pass: 34.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255786
Stack Space remaining (MW): 62.26 62258668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -317.1456999530 -3.57D+02 3.10D-05 6.43D-06 34.8
d= 0,ls=0.0,diis 2 -317.1457005263 -5.73D-07 3.06D-05 8.22D-07 35.2
d= 0,ls=0.0,diis 3 -317.1456995601 9.66D-07 2.77D-05 8.43D-06 35.6
d= 0,ls=0.0,diis 4 -317.1457005940 -1.03D-06 2.23D-06 1.94D-07 35.9
d= 0,ls=0.0,diis 5 -317.1457006139 -1.99D-08 1.18D-06 9.09D-09 36.2
Total DFT energy = -317.145700613881
One electron energy = -508.013913803797
Coulomb energy = 177.419436704299
Exchange-Corr. energy = -26.842414827035
Nuclear repulsion energy = 40.291191312653
Numeric. integr. density = 19.999999221018
Total iterative time = 1.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-5.610454D+01
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 5.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.644162 1 Al s 1 0.419332 1 Al s
Vector 2 Occ=2.000000D+00 E=-1.931050D+01
MO Center= -9.3D-01, 6.0D-02, -1.2D-03, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.553220 2 O s 39 0.462208 2 O s
47 0.033310 2 O s
Vector 3 Occ=2.000000D+00 E=-4.647873D+00
MO Center= 7.3D-01, -1.3D-01, -2.6D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.555612 1 Al s 4 0.557821 1 Al s
2 -0.294432 1 Al s 1 -0.114842 1 Al s
Vector 4 Occ=2.000000D+00 E=-3.251411D+00
MO Center= 7.3D-01, -1.2D-01, -2.1D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.661675 1 Al py 8 0.426528 1 Al py
10 0.127213 1 Al px 7 0.081947 1 Al px
14 0.048557 1 Al py
Vector 5 Occ=2.000000D+00 E=-3.250109D+00
MO Center= 7.2D-01, -1.3D-01, -2.3D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.673757 1 Al pz 9 0.434428 1 Al pz
15 0.049250 1 Al pz
Vector 6 Occ=2.000000D+00 E=-3.246971D+00
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.660550 1 Al px 7 0.426505 1 Al px
11 -0.126858 1 Al py 8 -0.081939 1 Al py
13 0.049282 1 Al px
Vector 7 Occ=2.000000D+00 E=-1.427799D+00
MO Center= -8.7D-01, 1.9D-01, 8.4D-04, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.565262 2 O s 47 0.373937 2 O s
39 -0.186283 2 O s 38 -0.122451 2 O s
67 0.089613 3 H s 45 0.060252 2 O py
5 0.056790 1 Al s 68 0.056218 3 H s
4 -0.052197 1 Al s 13 -0.052359 1 Al px
Vector 8 Occ=2.000000D+00 E=-9.905280D-01
MO Center= -7.9D-01, 1.4D-01, 2.4D-04, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.286167 2 O px 5 0.267744 1 Al s
45 -0.230961 2 O py 48 0.205572 2 O px
40 0.192786 2 O px 68 -0.175394 3 H s
41 -0.159026 2 O py 67 -0.155753 3 H s
49 -0.152461 2 O py 4 -0.136696 1 Al s
Vector 9 Occ=2.000000D+00 E=-8.461337D-01
MO Center= -6.2D-01, 7.0D-02, -3.5D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.353210 1 Al s 45 0.305563 2 O py
49 0.270173 2 O py 44 0.217816 2 O px
41 0.210699 2 O py 43 -0.186531 2 O s
48 0.174123 2 O px 4 -0.150809 1 Al s
40 0.146277 2 O px 47 -0.120877 2 O s
Vector 10 Occ=2.000000D+00 E=-8.092010D-01
MO Center= -7.9D-01, 6.6D-02, -7.9D-04, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.428366 2 O pz 50 0.378731 2 O pz
42 0.291197 2 O pz 15 0.125976 1 Al pz
18 0.098173 1 Al pz 34 -0.083968 1 Al dxz
28 -0.067605 1 Al dxz 12 -0.058172 1 Al pz
63 0.049068 2 O dxz 9 -0.037894 1 Al pz
Vector 11 Occ=0.000000D+00 E=-7.698473D-01
MO Center= 8.1D-01, -2.0D-01, -1.2D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.719690 1 Al s 13 0.255752 1 Al px
4 -0.242778 1 Al s 44 -0.213671 2 O px
6 0.195868 1 Al s 48 -0.185595 2 O px
3 -0.165870 1 Al s 40 -0.143237 2 O px
16 0.122524 1 Al px 10 -0.109346 1 Al px
Vector 12 Occ=0.000000D+00 E=-5.761331D-01
MO Center= 8.0D-01, -9.5D-02, 3.8D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.621463 1 Al py 14 0.452122 1 Al py
11 -0.184397 1 Al py 33 0.128407 1 Al dxy
8 -0.121784 1 Al py 45 -0.102366 2 O py
68 -0.084709 3 H s 49 -0.084075 2 O py
41 -0.068803 2 O py 13 0.067536 1 Al px
Vector 13 Occ=0.000000D+00 E=-5.682503D-01
MO Center= 8.1D-01, -1.3D-01, -6.5D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.626115 1 Al pz 15 0.448086 1 Al pz
12 -0.182361 1 Al pz 34 0.162603 1 Al dxz
46 -0.154327 2 O pz 50 -0.151290 2 O pz
9 -0.120511 1 Al pz 42 -0.103944 2 O pz
28 0.076922 1 Al dxz 21 0.057451 1 Al pz
Vector 14 Occ=0.000000D+00 E=-4.757472D-01
MO Center= 6.3D-01, -7.7D-03, 1.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.672903 1 Al px 6 -0.445883 1 Al s
51 0.397627 2 O s 47 0.346439 2 O s
19 0.339454 1 Al px 13 0.288443 1 Al px
32 0.257391 1 Al dxx 5 -0.238985 1 Al s
43 0.229674 2 O s 69 -0.218821 3 H s
Vector 15 Occ=0.000000D+00 E=-3.592971D-01
MO Center= -9.3D-01, 9.7D-01, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.152002 3 H s 47 -0.570460 2 O s
68 0.422110 3 H s 6 -0.335486 1 Al s
19 0.336435 1 Al px 52 0.314123 2 O px
5 -0.304510 1 Al s 70 0.305208 3 H s
16 0.274575 1 Al px 49 -0.263707 2 O py
Vector 16 Occ=0.000000D+00 E=-3.032775D-01
MO Center= 1.2D+00, -2.3D-01, -7.7D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.066742 1 Al s 5 1.001727 1 Al s
51 -0.771370 2 O s 69 0.715043 3 H s
53 -0.364183 2 O py 35 0.331808 1 Al dyy
37 -0.307264 1 Al dzz 19 -0.176162 1 Al px
33 0.174720 1 Al dxy 4 -0.169580 1 Al s
Vector 17 Occ=0.000000D+00 E=-2.955228D-01
MO Center= 7.0D-01, -9.0D-02, 2.3D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.547316 1 Al dyz 30 0.313520 1 Al dyz
34 0.081751 1 Al dxz 50 -0.056884 2 O pz
54 0.047762 2 O pz 76 0.046874 3 H pz
65 0.033714 2 O dyz 25 0.031218 1 Al pz
15 -0.026231 1 Al pz
Vector 18 Occ=0.000000D+00 E=-2.941256D-01
MO Center= 7.0D-01, -1.8D-01, -1.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.772431 2 O s 35 -0.680559 1 Al dyy
37 0.646203 1 Al dzz 5 0.466657 1 Al s
22 -0.440264 1 Al s 6 -0.427531 1 Al s
69 -0.399608 3 H s 53 0.380925 2 O py
47 -0.207066 2 O s 23 -0.187068 1 Al px
Vector 19 Occ=0.000000D+00 E=-2.704034D-01
MO Center= 5.5D-01, 6.6D-02, 2.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.299390 1 Al dxy 51 -1.017552 2 O s
69 0.905564 3 H s 53 -0.855446 2 O py
22 0.597429 1 Al s 20 0.575515 1 Al py
70 -0.512261 3 H s 49 0.431513 2 O py
23 -0.378546 1 Al px 19 0.362586 1 Al px
Vector 20 Occ=0.000000D+00 E=-2.536781D-01
MO Center= 7.7D-02, -7.1D-02, -8.7D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.247984 1 Al dxz 54 -0.623251 2 O pz
25 -0.617024 1 Al pz 21 0.519479 1 Al pz
50 0.447141 2 O pz 28 0.246117 1 Al dxz
46 0.185197 2 O pz 42 0.142408 2 O pz
15 0.056029 1 Al pz
Vector 21 Occ=0.000000D+00 E=-2.443290D-01
MO Center= 7.8D-01, -1.3D-01, -2.2D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.677567 1 Al dxz 21 0.535237 1 Al pz
25 0.537528 1 Al pz 18 -0.418865 1 Al pz
15 -0.373028 1 Al pz 50 0.138579 2 O pz
36 -0.118629 1 Al dyz 28 0.114661 1 Al dxz
12 0.107393 1 Al pz 9 0.069460 1 Al pz
Vector 22 Occ=0.000000D+00 E=-2.427321D-01
MO Center= 5.6D-02, -3.4D-01, -4.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.690083 1 Al py 51 -0.586384 2 O s
23 0.564095 1 Al px 6 0.492222 1 Al s
19 -0.429108 1 Al px 47 0.357093 2 O s
14 -0.319303 1 Al py 17 -0.294949 1 Al py
20 0.273532 1 Al py 70 -0.265003 3 H s
Vector 23 Occ=0.000000D+00 E=-2.129641D-01
MO Center= 7.2D-01, -2.0D-01, -1.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.663784 1 Al px 22 -1.365027 1 Al s
6 1.162669 1 Al s 51 -0.800872 2 O s
24 -0.733507 1 Al py 70 0.699873 3 H s
69 0.615987 3 H s 16 -0.424180 1 Al px
19 -0.383505 1 Al px 68 0.269411 3 H s
Vector 24 Occ=0.000000D+00 E=-1.723601D-01
MO Center= -1.1D+00, 1.1D-01, -8.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.529790 3 H s 69 -1.154592 3 H s
19 1.138676 1 Al px 52 -1.044892 2 O px
22 -0.963514 1 Al s 51 0.964119 2 O s
5 0.762714 1 Al s 16 -0.631178 1 Al px
6 -0.588065 1 Al s 35 0.318483 1 Al dyy
Vector 25 Occ=0.000000D+00 E=-1.406800D-01
MO Center= -4.3D-01, 5.5D-02, -1.5D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.588108 2 O pz 34 1.250788 1 Al dxz
21 -0.971812 1 Al pz 18 -0.283192 1 Al pz
28 0.239428 1 Al dxz 36 -0.167190 1 Al dyz
50 -0.140549 2 O pz 15 0.097551 1 Al pz
76 0.096028 3 H pz 46 -0.068157 2 O pz
Vector 26 Occ=0.000000D+00 E=-1.312857D-01
MO Center= -9.0D-01, 4.9D-01, 5.2D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.176074 2 O s 47 -2.240830 2 O s
19 1.660218 1 Al px 70 -1.284335 3 H s
20 1.191608 1 Al py 23 -0.969185 1 Al px
24 -0.671055 1 Al py 33 -0.596715 1 Al dxy
52 0.560440 2 O px 6 -0.533932 1 Al s
Vector 27 Occ=0.000000D+00 E=-1.159676D-01
MO Center= 1.7D+00, -1.2D-01, 1.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.199089 1 Al s 23 -3.951496 1 Al px
19 3.481912 1 Al px 51 -2.557889 2 O s
52 -1.800522 2 O px 70 -1.611523 3 H s
16 -1.028895 1 Al px 22 -0.924287 1 Al s
5 -0.853901 1 Al s 69 0.598362 3 H s
Vector 28 Occ=0.000000D+00 E=-1.111986D-01
MO Center= -2.4D-01, 3.5D-02, -2.3D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.924614 1 Al s 51 -3.011745 2 O s
6 -2.774770 1 Al s 19 -2.324208 1 Al px
70 -2.251808 3 H s 20 2.030730 1 Al py
52 -1.892028 2 O px 5 1.620458 1 Al s
24 -1.268302 1 Al py 23 0.925093 1 Al px
Vector 29 Occ=0.000000D+00 E=-1.014873D-01
MO Center= 7.0D-01, -1.3D-01, -2.5D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.990405 1 Al pz 25 -6.251111 1 Al pz
18 -0.768117 1 Al pz 15 -0.321662 1 Al pz
54 -0.196014 2 O pz 34 -0.193715 1 Al dxz
20 -0.102579 1 Al py 24 0.091725 1 Al py
12 0.090093 1 Al pz 9 0.060861 1 Al pz
Vector 30 Occ=0.000000D+00 E=-9.863763D-02
MO Center= 7.2D-01, -1.4D-01, -4.0D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.497147 1 Al py 24 -6.189463 1 Al py
70 1.588756 3 H s 19 1.315015 1 Al px
22 -1.228844 1 Al s 51 1.043218 2 O s
17 -0.842660 1 Al py 52 0.719126 2 O px
69 -0.650107 3 H s 23 -0.571415 1 Al px
Vector 31 Occ=0.000000D+00 E=-7.023422D-02
MO Center= 4.0D-01, -3.1D-01, -3.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.367198 1 Al s 19 -8.784059 1 Al px
23 7.739325 1 Al px 22 -4.104161 1 Al s
51 -3.534755 2 O s 52 -2.373814 2 O px
24 -1.746429 1 Al py 70 1.733888 3 H s
20 1.653876 1 Al py 5 -1.621788 1 Al s
Vector 32 Occ=0.000000D+00 E=-5.119242D-02
MO Center= -7.8D-01, -7.5D-02, -2.8D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.754548 2 O s 69 -6.217265 3 H s
53 4.577119 2 O py 20 -2.619917 1 Al py
6 -2.127287 1 Al s 24 2.013742 1 Al py
23 -1.929132 1 Al px 22 1.753763 1 Al s
19 1.621953 1 Al px 70 -1.529598 3 H s
Vector 33 Occ=0.000000D+00 E= 8.143588D-02
MO Center= 6.9D-03, 1.2D-02, 2.0D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.181861 2 O s 6 -9.389845 1 Al s
16 5.057439 1 Al px 19 3.639012 1 Al px
52 3.103767 2 O px 32 -2.615647 1 Al dxx
69 -2.293110 3 H s 23 -2.179662 1 Al px
47 1.872588 2 O s 48 1.502043 2 O px
Vector 34 Occ=0.000000D+00 E= 1.250521D-01
MO Center= -1.4D+00, 1.0D+00, 1.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.196951 1 Al s 69 -5.019510 3 H s
19 -3.140710 1 Al px 23 2.855761 1 Al px
51 -2.386424 2 O s 70 2.337079 3 H s
52 -2.315320 2 O px 16 -2.237331 1 Al px
22 -2.155192 1 Al s 68 1.874606 3 H s
Vector 35 Occ=0.000000D+00 E= 2.373478D-01
MO Center= -4.4D-02, 1.4D-01, 1.9D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.277137 1 Al px 51 4.821775 2 O s
19 -3.591680 1 Al px 20 3.299344 1 Al py
23 3.072893 1 Al px 52 2.880311 2 O px
24 -2.672485 1 Al py 32 -2.222013 1 Al dxx
47 2.046673 2 O s 17 -1.775275 1 Al py
Vector 36 Occ=0.000000D+00 E= 2.614198D-01
MO Center= 1.5D+00, 3.9D-01, 9.2D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.115953 1 Al s 22 -3.444921 1 Al s
32 -3.067583 1 Al dxx 37 -2.907033 1 Al dzz
35 -2.882099 1 Al dyy 19 2.387780 1 Al px
20 1.986743 1 Al py 24 -1.587334 1 Al py
16 -1.521622 1 Al px 23 -1.396634 1 Al px
Vector 37 Occ=0.000000D+00 E= 2.626829D-01
MO Center= 7.5D-01, -1.3D-01, -6.0D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.303065 1 Al pz 25 -4.527092 1 Al pz
18 -3.357290 1 Al pz 15 1.866759 1 Al pz
12 -0.260866 1 Al pz 50 0.173051 2 O pz
9 -0.148872 1 Al pz 20 -0.091235 1 Al py
34 0.089161 1 Al dxz 24 0.065559 1 Al py
Vector 38 Occ=0.000000D+00 E= 2.629151D-01
MO Center= 3.6D-01, -9.2D-01, -1.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.963777 1 Al py 6 -4.053808 1 Al s
24 -3.468958 1 Al py 17 -2.674396 1 Al py
32 2.292519 1 Al dxx 16 -2.245052 1 Al px
19 1.680562 1 Al px 35 1.655482 1 Al dyy
37 1.627556 1 Al dzz 22 1.602577 1 Al s
Vector 39 Occ=0.000000D+00 E= 2.726906D-01
MO Center= -1.3D+00, 6.8D-01, 7.2D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.166423 3 H pz 54 -0.707530 2 O pz
34 -0.552218 1 Al dxz 50 -0.308383 2 O pz
21 0.275966 1 Al pz 18 0.200553 1 Al pz
30 -0.189321 1 Al dyz 65 0.189757 2 O dyz
46 -0.133708 2 O pz 15 0.088245 1 Al pz
Vector 40 Occ=0.000000D+00 E= 3.639869D-01
MO Center= -8.3D-01, 3.7D-01, 3.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.011004 1 Al s 19 -2.603693 1 Al px
52 -1.886979 2 O px 23 1.653946 1 Al px
49 -1.534458 2 O py 51 -1.500792 2 O s
68 1.357477 3 H s 47 -1.342277 2 O s
74 1.189795 3 H px 20 1.005722 1 Al py
Vector 41 Occ=0.000000D+00 E= 4.354084D-01
MO Center= -3.4D-01, 3.1D-01, 3.7D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.890406 2 O s 6 4.077425 1 Al s
49 2.837403 2 O py 19 -2.650548 1 Al px
51 -2.599403 2 O s 68 -2.435792 3 H s
23 2.163350 1 Al px 22 -1.446805 1 Al s
33 1.416211 1 Al dxy 75 1.352580 3 H py
Vector 42 Occ=0.000000D+00 E= 5.111655D-01
MO Center= -2.9D-01, -6.3D-02, -1.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.756951 2 O pz 34 1.293608 1 Al dxz
28 -0.830007 1 Al dxz 46 -0.700517 2 O pz
54 -0.512326 2 O pz 18 -0.345119 1 Al pz
30 0.254818 1 Al dyz 42 -0.229507 2 O pz
76 -0.228460 3 H pz 21 0.209524 1 Al pz
Vector 43 Occ=0.000000D+00 E= 5.278645D-01
MO Center= -9.8D-01, -2.9D-01, -6.5D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.920489 2 O s 51 -3.895668 2 O s
43 -2.576174 2 O s 64 -1.204483 2 O dyy
66 -1.172783 2 O dzz 61 -1.146963 2 O dxx
19 -1.112018 1 Al px 16 1.025714 1 Al px
69 0.963175 3 H s 32 -0.949189 1 Al dxx
Vector 44 Occ=0.000000D+00 E= 6.105281D-01
MO Center= 7.1D-01, -1.2D-01, -2.0D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.845341 1 Al dyz 36 -1.123835 1 Al dyz
28 0.477992 1 Al dxz 34 -0.468295 1 Al dxz
54 -0.153628 2 O pz 76 0.121550 3 H pz
63 -0.116805 2 O dxz 21 0.099391 1 Al pz
65 0.077112 2 O dyz 50 -0.065813 2 O pz
Vector 45 Occ=0.000000D+00 E= 6.164888D-01
MO Center= 6.4D-01, -1.4D-01, -6.5D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.223933 2 O s 47 1.161970 2 O s
29 0.968598 1 Al dyy 31 -0.895029 1 Al dzz
69 0.629223 3 H s 37 0.621755 1 Al dzz
6 0.584855 1 Al s 35 -0.549892 1 Al dyy
48 0.528456 2 O px 19 -0.512352 1 Al px
Vector 46 Occ=0.000000D+00 E= 6.541348D-01
MO Center= -1.1D-02, -6.8D-02, -1.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.514139 1 Al dxz 34 -1.175386 1 Al dxz
50 0.936359 2 O pz 54 -0.924980 2 O pz
21 0.646459 1 Al pz 63 -0.525068 2 O dxz
30 -0.433485 1 Al dyz 46 -0.406957 2 O pz
36 0.337758 1 Al dyz 25 -0.249412 1 Al pz
Vector 47 Occ=0.000000D+00 E= 6.785958D-01
MO Center= 9.8D-02, -1.3D-01, -1.7D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.351620 1 Al s 51 -5.016434 2 O s
16 -3.229998 1 Al px 48 -2.713490 2 O px
5 2.552197 1 Al s 47 -2.021228 2 O s
19 -1.671988 1 Al px 32 1.662273 1 Al dxx
35 -1.293567 1 Al dyy 37 -1.207930 1 Al dzz
Vector 48 Occ=0.000000D+00 E= 7.067213D-01
MO Center= -2.9D-01, -1.2D-01, -2.4D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.600826 2 O px 6 2.409591 1 Al s
19 -2.049696 1 Al px 47 2.033042 2 O s
68 1.525783 3 H s 53 1.400837 2 O py
69 -1.366204 3 H s 49 -1.358606 2 O py
5 -1.249380 1 Al s 23 1.223809 1 Al px
Vector 49 Occ=0.000000D+00 E= 7.380160D-01
MO Center= -2.2D-01, -1.9D-02, -7.6D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.183117 2 O s 6 -3.699896 1 Al s
47 -3.483988 2 O s 69 -2.396308 3 H s
19 2.352718 1 Al px 53 1.945268 2 O py
23 -1.788398 1 Al px 27 -1.290476 1 Al dxy
20 -1.262197 1 Al py 33 1.209741 1 Al dxy
Vector 50 Occ=0.000000D+00 E= 8.468821D-01
MO Center= -1.3D+00, 9.1D-01, 1.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.083207 3 H s 47 -2.118933 2 O s
75 -2.105168 3 H py 6 -1.519564 1 Al s
68 1.412348 3 H s 74 1.113327 3 H px
52 0.985816 2 O px 19 0.847861 1 Al px
49 -0.824422 2 O py 53 -0.823066 2 O py
Vector 51 Occ=0.000000D+00 E= 1.036283D+00
MO Center= -7.5D-01, 1.1D-01, -1.0D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.341291 2 O dxz 65 1.130298 2 O dyz
28 0.635140 1 Al dxz 50 0.452926 2 O pz
76 -0.329436 3 H pz 34 0.236087 1 Al dxz
18 -0.214997 1 Al pz 21 0.187816 1 Al pz
36 -0.171257 1 Al dyz 15 -0.153487 1 Al pz
Vector 52 Occ=0.000000D+00 E= 1.183946D+00
MO Center= -8.5D-01, 3.0D-01, 2.6D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.463487 2 O s 47 2.050285 2 O s
16 1.514905 1 Al px 48 1.430521 2 O px
62 1.336574 2 O dxy 69 -1.193213 3 H s
32 -1.156027 1 Al dxx 74 -0.901305 3 H px
66 -0.811711 2 O dzz 27 0.735721 1 Al dxy
Vector 53 Occ=0.000000D+00 E= 1.211756D+00
MO Center= -9.4D-01, 1.9D-01, 7.5D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.589702 2 O dyz 63 -1.196787 2 O dxz
76 -0.831747 3 H pz 28 -0.518160 1 Al dxz
50 0.384698 2 O pz 15 0.155894 1 Al pz
34 0.145876 1 Al dxz 18 -0.116944 1 Al pz
54 0.112728 2 O pz 36 -0.078308 1 Al dyz
Vector 54 Occ=0.000000D+00 E= 1.300201D+00
MO Center= 7.6D-01, -1.3D-01, -2.0D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.583542 1 Al s 6 8.263960 1 Al s
32 -4.384469 1 Al dxx 35 -4.200388 1 Al dyy
37 -4.195526 1 Al dzz 4 -3.143186 1 Al s
31 -2.943166 1 Al dzz 29 -2.922987 1 Al dyy
26 -2.596462 1 Al dxx 22 -2.269796 1 Al s
Vector 55 Occ=0.000000D+00 E= 1.695356D+00
MO Center= -9.9D-01, 1.5D-01, 3.2D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.866701 3 H s 47 -4.182052 2 O s
49 -3.949502 2 O py 48 2.889817 2 O px
75 -2.454457 3 H py 74 1.585400 3 H px
62 1.555761 2 O dxy 64 -1.530720 2 O dyy
69 -1.290428 3 H s 6 0.993650 1 Al s
Vector 56 Occ=0.000000D+00 E= 1.786834D+00
MO Center= -6.2D-01, 8.6D-02, -1.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.925089 2 O s 68 -2.586799 3 H s
5 -1.795037 1 Al s 66 -1.654162 2 O dzz
13 1.559430 1 Al px 49 1.496076 2 O py
51 -1.477623 2 O s 62 -1.433910 2 O dxy
43 -1.359591 2 O s 75 1.338717 3 H py
Vector 57 Occ=0.000000D+00 E= 2.063273D+00
MO Center= -1.2D+00, 6.9D-01, 7.3D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.153977 3 H s 69 -1.623029 3 H s
67 -1.435063 3 H s 47 1.425179 2 O s
6 1.355010 1 Al s 61 -1.158788 2 O dxx
19 -1.010916 1 Al px 70 0.945416 3 H s
23 0.918904 1 Al px 66 -0.763509 2 O dzz
Vector 58 Occ=0.000000D+00 E= 2.552325D+00
MO Center= -9.6D-01, 5.0D-02, -1.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.386916 2 O s 51 -2.678770 2 O s
64 -2.654765 2 O dyy 66 -2.388937 2 O dzz
61 -2.363214 2 O dxx 43 -1.247843 2 O s
69 1.161929 3 H s 19 -1.148936 1 Al px
16 1.080639 1 Al px 6 0.966550 1 Al s
Vector 59 Occ=0.000000D+00 E= 3.206860D+00
MO Center= -1.4D+00, 8.8D-01, 9.9D-03, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.240122 3 H pz 76 -0.748333 3 H pz
54 0.270927 2 O pz 65 -0.202733 2 O dyz
46 0.181129 2 O pz 63 0.175494 2 O dxz
42 -0.168594 2 O pz 34 0.154676 1 Al dxz
18 -0.089006 1 Al pz 36 0.080105 1 Al dyz
Vector 60 Occ=0.000000D+00 E= 3.324512D+00
MO Center= -1.4D+00, 8.5D-01, 9.4D-03, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.050699 1 Al s 71 -1.035433 3 H px
51 -0.873364 2 O s 5 0.744506 1 Al s
72 -0.709035 3 H py 52 -0.705363 2 O px
74 0.682041 3 H px 48 -0.540093 2 O px
75 0.541918 3 H py 19 -0.486744 1 Al px
Vector 61 Occ=0.000000D+00 E= 3.511931D+00
MO Center= -1.3D+00, 6.5D-01, 6.8D-03, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.704201 3 H s 47 -1.440839 2 O s
72 1.015534 3 H py 68 -0.882849 3 H s
64 0.820584 2 O dyy 62 -0.780072 2 O dxy
71 -0.702471 3 H px 53 -0.677601 2 O py
6 -0.651174 1 Al s 49 0.636740 2 O py
Vector 62 Occ=0.000000D+00 E= 4.350773D+00
MO Center= -9.4D-01, 6.7D-02, -1.1D-03, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.552220 2 O pz 42 -1.263087 2 O pz
50 -1.026606 2 O pz 54 0.345127 2 O pz
21 -0.211433 1 Al pz 73 -0.207023 3 H pz
76 0.177559 3 H pz 34 -0.166711 1 Al dxz
18 0.124600 1 Al pz 25 0.073920 1 Al pz
Vector 63 Occ=0.000000D+00 E= 4.459155D+00
MO Center= -9.2D-01, 8.1D-02, -8.4D-04, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.977287 2 O s 48 1.648627 2 O px
44 -1.460486 2 O px 16 1.237819 1 Al px
40 1.109608 2 O px 32 -1.042233 1 Al dxx
51 0.775905 2 O s 45 -0.766412 2 O py
41 0.601409 2 O py 19 -0.590316 1 Al px
Vector 64 Occ=0.000000D+00 E= 5.120425D+00
MO Center= -9.5D-01, 2.5D-01, 1.6D-03, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.591463 2 O py 68 -1.375169 3 H s
41 -1.019684 2 O py 62 -1.020628 2 O dxy
44 -0.902489 2 O px 5 0.875000 1 Al s
64 0.804092 2 O dyy 72 0.790669 3 H py
47 0.645667 2 O s 3 -0.623945 1 Al s
Vector 65 Occ=0.000000D+00 E= 5.590815D+00
MO Center= 6.4D-01, -1.0D-01, -1.0D-04, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.710773 1 Al s 6 3.199238 1 Al s
3 -2.551924 1 Al s 26 -2.089452 1 Al dxx
29 -1.996118 1 Al dyy 31 -1.999247 1 Al dzz
35 -1.758111 1 Al dyy 37 -1.760810 1 Al dzz
32 -1.713327 1 Al dxx 4 1.453609 1 Al s
Vector 66 Occ=0.000000D+00 E= 6.103174D+00
MO Center= -9.2D-01, 6.3D-02, -1.1D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.487602 2 O dxz 59 1.276348 2 O dyz
63 -0.752158 2 O dxz 65 -0.651358 2 O dyz
34 -0.170916 1 Al dxz 50 -0.138817 2 O pz
18 0.121835 1 Al pz 76 0.102455 3 H pz
21 -0.092689 1 Al pz 25 0.077024 1 Al pz
Vector 67 Occ=0.000000D+00 E= 6.158254D+00
MO Center= -9.1D-01, 7.0D-02, -9.9D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.302925 2 O dxy 51 -0.853410 2 O s
60 -0.820060 2 O dzz 62 -0.714437 2 O dxy
47 -0.624295 2 O s 58 0.604150 2 O dyy
6 0.552411 1 Al s 66 0.507087 2 O dzz
5 0.496209 1 Al s 16 -0.405265 1 Al px
Vector 68 Occ=0.000000D+00 E= 6.202248D+00
MO Center= -9.2D-01, 5.6D-02, -1.2D-03, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.505994 2 O dyz 57 -1.290398 2 O dxz
65 -0.880908 2 O dyz 63 0.751328 2 O dxz
76 0.218720 3 H pz 28 0.101148 1 Al dxz
34 0.078858 1 Al dxz 21 0.077408 1 Al pz
50 -0.076071 2 O pz 25 -0.059962 1 Al pz
Vector 69 Occ=0.000000D+00 E= 6.538676D+00
MO Center= -9.1D-01, 5.4D-02, -1.2D-03, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.200262 2 O s 55 -1.092204 2 O dxx
5 -0.822588 1 Al s 56 0.787061 2 O dxy
48 0.782416 2 O px 66 -0.779547 2 O dzz
64 -0.675463 2 O dyy 13 0.652969 1 Al px
60 0.637879 2 O dzz 61 0.607825 2 O dxx
Vector 70 Occ=0.000000D+00 E= 6.662412D+00
MO Center= -9.3D-01, 7.4D-02, -9.7D-04, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.184156 3 H s 47 2.017257 2 O s
49 1.456960 2 O py 56 1.310220 2 O dxy
62 -1.150341 2 O dxy 48 -1.071358 2 O px
75 0.984891 3 H py 58 -0.930850 2 O dyy
64 0.741340 2 O dyy 74 -0.549325 3 H px
Vector 71 Occ=0.000000D+00 E= 7.124194D+00
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.285601 1 Al pz 21 -1.194725 1 Al pz
9 -1.151691 1 Al pz 15 -0.945957 1 Al pz
18 0.834618 1 Al pz 25 0.836042 1 Al pz
63 0.154770 2 O dxz 57 -0.131627 2 O dxz
65 -0.036787 2 O dyz 59 0.031817 2 O dyz
Vector 72 Occ=0.000000D+00 E= 7.135898D+00
MO Center= 7.1D-01, -1.2D-01, -2.4D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.269312 1 Al py 20 -1.165044 1 Al py
8 -1.134793 1 Al py 14 -0.946784 1 Al py
17 0.838816 1 Al py 24 0.816734 1 Al py
62 0.253367 2 O dxy 16 0.218014 1 Al px
56 -0.210135 2 O dxy 10 0.200117 1 Al px
Vector 73 Occ=0.000000D+00 E= 7.357270D+00
MO Center= 7.2D-01, -1.2D-01, -2.2D-04, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -1.354241 1 Al px 10 1.329594 1 Al px
7 -1.140525 1 Al px 19 -1.019359 1 Al px
16 0.954173 1 Al px 23 0.738623 1 Al px
5 0.678618 1 Al s 47 -0.585346 2 O s
48 -0.403487 2 O px 51 0.347380 2 O s
Vector 74 Occ=0.000000D+00 E= 1.691688D+01
MO Center= -9.3D-01, 5.2D-02, -1.3D-03, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.884570 2 O s 47 5.432146 2 O s
55 -3.300853 2 O dxx 60 -3.311291 2 O dzz
58 -3.291161 2 O dyy 61 -2.592451 2 O dxx
64 -2.594970 2 O dyy 66 -2.571606 2 O dzz
39 -1.982367 2 O s 51 -1.593200 2 O s
Vector 75 Occ=0.000000D+00 E= 6.556197D+01
MO Center= -9.3D-01, 5.2D-02, -1.3D-03, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.399057 2 O s 47 5.299255 2 O s
39 -4.294314 2 O s 38 2.702238 2 O s
64 -2.315074 2 O dyy 55 -2.301992 2 O dxx
60 -2.308686 2 O dzz 58 -2.294029 2 O dyy
61 -2.299529 2 O dxx 66 -2.272444 2 O dzz
Vector 76 Occ=0.000000D+00 E= 1.213655D+02
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.879355 1 Al s 1 -1.562662 1 Al s
3 -1.398207 1 Al s 5 0.927760 1 Al s
4 0.673408 1 Al s 6 0.615733 1 Al s
26 -0.445243 1 Al dxx 29 -0.428261 1 Al dyy
31 -0.428353 1 Al dzz 32 -0.356409 1 Al dxx
center of mass
--------------
x = 0.14205340 y = -0.06344189 z = -0.00061668
moments of inertia (a.u.)
------------------
4.647779784523 16.196948348716 0.003590774377
16.196948348716 105.672303889577 -0.032336686216
0.003590774377 -0.032336686216 110.319149938765
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -10.000000 -10.000000 22.000000
1 1 0 0 2.541373 0.709165 0.709165 1.123042
1 0 1 0 -0.005766 0.200287 0.200287 -0.406339
1 0 0 1 0.005549 0.004513 0.004513 -0.003477
2 2 0 0 1.069166 -27.420380 -27.420380 55.909927
2 1 1 0 -3.512212 3.479172 3.479172 -10.470555
2 1 0 1 -0.032143 -0.001165 -0.001165 -0.029813
2 0 2 0 -5.374217 -4.647371 -4.647371 3.920525
2 0 1 1 0.026305 -0.004027 -0.004027 0.034358
2 0 0 2 -7.695527 -3.847983 -3.847983 0.000438
Line search:
step= 1.00 grad=-2.7D-06 hess= 1.5D-06 energy= -317.145701 mode=accept
new step= 1.00 predicted energy= -317.145701
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
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 Al 13.0000 0.72379272 -0.12484067 -0.00022871
2 O 8.0000 -0.92516391 0.05960853 -0.00117553
3 H 1.0000 -1.41370563 0.93103487 0.01053742
Atomic Mass
-----------
Al 26.981540
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 40.2911913127
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.1230423089 -0.4063395000 -0.0034771822
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Al 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 20
Alpha electrons : 10
Beta electrons : 10
Charge : 2
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 76
number of shells: 32
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Al 1.25 88 12.0 590
O 0.60 49 10.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 182
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Time after variat. SCF: 36.3
Time prior to 1st pass: 36.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255786
Stack Space remaining (MW): 62.26 62258668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -317.1457006166 -3.57D+02 6.93D-07 1.39D-10 36.7
d= 0,ls=0.0,diis 2 -317.1457006160 5.34D-10 5.27D-07 4.38D-09 37.1
Total DFT energy = -317.145700616040
One electron energy = -508.013908863999
Coulomb energy = 177.419427079846
Exchange-Corr. energy = -26.842410144540
Nuclear repulsion energy = 40.291191312653
Numeric. integr. density = 19.999999223658
Total iterative time = 0.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-5.610454D+01
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 5.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.644162 1 Al s 1 0.419332 1 Al s
Vector 2 Occ=2.000000D+00 E=-1.931050D+01
MO Center= -9.3D-01, 6.0D-02, -1.2D-03, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.553220 2 O s 39 0.462208 2 O s
47 0.033310 2 O s
Vector 3 Occ=2.000000D+00 E=-4.647871D+00
MO Center= 7.3D-01, -1.3D-01, -2.6D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.555612 1 Al s 4 0.557821 1 Al s
2 -0.294432 1 Al s 1 -0.114842 1 Al s
Vector 4 Occ=2.000000D+00 E=-3.251409D+00
MO Center= 7.3D-01, -1.2D-01, -2.1D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.661675 1 Al py 8 0.426528 1 Al py
10 0.127215 1 Al px 7 0.081948 1 Al px
14 0.048557 1 Al py
Vector 5 Occ=2.000000D+00 E=-3.250108D+00
MO Center= 7.2D-01, -1.3D-01, -2.3D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.673757 1 Al pz 9 0.434428 1 Al pz
15 0.049250 1 Al pz
Vector 6 Occ=2.000000D+00 E=-3.246970D+00
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.660549 1 Al px 7 0.426504 1 Al px
11 -0.126860 1 Al py 8 -0.081940 1 Al py
13 0.049282 1 Al px
Vector 7 Occ=2.000000D+00 E=-1.427799D+00
MO Center= -8.7D-01, 1.9D-01, 8.4D-04, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.565262 2 O s 47 0.373937 2 O s
39 -0.186283 2 O s 38 -0.122451 2 O s
67 0.089613 3 H s 45 0.060251 2 O py
5 0.056790 1 Al s 68 0.056219 3 H s
4 -0.052197 1 Al s 13 -0.052359 1 Al px
Vector 8 Occ=2.000000D+00 E=-9.905287D-01
MO Center= -7.9D-01, 1.4D-01, 2.4D-04, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.286167 2 O px 5 0.267743 1 Al s
45 -0.230961 2 O py 48 0.205572 2 O px
40 0.192786 2 O px 68 -0.175394 3 H s
41 -0.159026 2 O py 67 -0.155753 3 H s
49 -0.152462 2 O py 4 -0.136696 1 Al s
Vector 9 Occ=2.000000D+00 E=-8.461344D-01
MO Center= -6.2D-01, 7.0D-02, -3.5D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.353206 1 Al s 45 0.305563 2 O py
49 0.270173 2 O py 44 0.217818 2 O px
41 0.210699 2 O py 43 -0.186531 2 O s
48 0.174125 2 O px 4 -0.150808 1 Al s
40 0.146279 2 O px 47 -0.120876 2 O s
Vector 10 Occ=2.000000D+00 E=-8.092016D-01
MO Center= -7.9D-01, 6.6D-02, -7.9D-04, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.428366 2 O pz 50 0.378731 2 O pz
42 0.291197 2 O pz 15 0.125975 1 Al pz
18 0.098172 1 Al pz 34 -0.083968 1 Al dxz
28 -0.067605 1 Al dxz 12 -0.058172 1 Al pz
63 0.049068 2 O dxz 9 -0.037894 1 Al pz
Vector 11 Occ=0.000000D+00 E=-7.698471D-01
MO Center= 8.1D-01, -2.0D-01, -1.2D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.719693 1 Al s 13 0.255751 1 Al px
4 -0.242779 1 Al s 44 -0.213670 2 O px
6 0.195870 1 Al s 48 -0.185595 2 O px
3 -0.165871 1 Al s 40 -0.143236 2 O px
16 0.122524 1 Al px 10 -0.109346 1 Al px
Vector 12 Occ=0.000000D+00 E=-5.761329D-01
MO Center= 8.0D-01, -9.5D-02, 3.8D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.621464 1 Al py 14 0.452122 1 Al py
11 -0.184398 1 Al py 33 0.128405 1 Al dxy
8 -0.121784 1 Al py 45 -0.102365 2 O py
68 -0.084709 3 H s 49 -0.084075 2 O py
41 -0.068803 2 O py 13 0.067537 1 Al px
Vector 13 Occ=0.000000D+00 E=-5.682501D-01
MO Center= 8.1D-01, -1.3D-01, -6.5D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.626116 1 Al pz 15 0.448086 1 Al pz
12 -0.182361 1 Al pz 34 0.162602 1 Al dxz
46 -0.154327 2 O pz 50 -0.151290 2 O pz
9 -0.120511 1 Al pz 42 -0.103944 2 O pz
28 0.076922 1 Al dxz 21 0.057451 1 Al pz
Vector 14 Occ=0.000000D+00 E=-4.757471D-01
MO Center= 6.3D-01, -7.7D-03, 1.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.672903 1 Al px 6 -0.445883 1 Al s
51 0.397627 2 O s 47 0.346441 2 O s
19 0.339454 1 Al px 13 0.288443 1 Al px
32 0.257390 1 Al dxx 5 -0.238984 1 Al s
43 0.229674 2 O s 69 -0.218823 3 H s
Vector 15 Occ=0.000000D+00 E=-3.592975D-01
MO Center= -9.3D-01, 9.7D-01, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.152002 3 H s 47 -0.570458 2 O s
68 0.422111 3 H s 6 -0.335488 1 Al s
19 0.336436 1 Al px 52 0.314122 2 O px
5 -0.304509 1 Al s 70 0.305207 3 H s
16 0.274577 1 Al px 49 -0.263708 2 O py
Vector 16 Occ=0.000000D+00 E=-3.032774D-01
MO Center= 1.2D+00, -2.3D-01, -7.7D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.066743 1 Al s 5 1.001728 1 Al s
51 -0.771376 2 O s 69 0.715045 3 H s
53 -0.364185 2 O py 35 0.331808 1 Al dyy
37 -0.307263 1 Al dzz 19 -0.176161 1 Al px
33 0.174722 1 Al dxy 4 -0.169580 1 Al s
Vector 17 Occ=0.000000D+00 E=-2.955227D-01
MO Center= 7.0D-01, -9.0D-02, 2.3D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.547316 1 Al dyz 30 0.313520 1 Al dyz
34 0.081752 1 Al dxz 50 -0.056884 2 O pz
54 0.047762 2 O pz 76 0.046874 3 H pz
65 0.033714 2 O dyz 25 0.031219 1 Al pz
15 -0.026231 1 Al pz
Vector 18 Occ=0.000000D+00 E=-2.941256D-01
MO Center= 7.0D-01, -1.8D-01, -1.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.772434 2 O s 35 -0.680559 1 Al dyy
37 0.646204 1 Al dzz 5 0.466657 1 Al s
22 -0.440265 1 Al s 6 -0.427529 1 Al s
69 -0.399615 3 H s 53 0.380928 2 O py
47 -0.207064 2 O s 23 -0.187067 1 Al px
Vector 19 Occ=0.000000D+00 E=-2.704035D-01
MO Center= 5.5D-01, 6.6D-02, 2.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.299388 1 Al dxy 51 -1.017549 2 O s
69 0.905563 3 H s 53 -0.855447 2 O py
22 0.597431 1 Al s 20 0.575514 1 Al py
70 -0.512261 3 H s 49 0.431512 2 O py
23 -0.378548 1 Al px 19 0.362588 1 Al px
Vector 20 Occ=0.000000D+00 E=-2.536782D-01
MO Center= 7.7D-02, -7.1D-02, -8.7D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.247979 1 Al dxz 54 -0.623253 2 O pz
25 -0.617027 1 Al pz 21 0.519478 1 Al pz
50 0.447141 2 O pz 28 0.246116 1 Al dxz
46 0.185197 2 O pz 42 0.142408 2 O pz
15 0.056031 1 Al pz
Vector 21 Occ=0.000000D+00 E=-2.443290D-01
MO Center= 7.8D-01, -1.3D-01, -2.2D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.677574 1 Al dxz 21 0.535237 1 Al pz
25 0.537526 1 Al pz 18 -0.418865 1 Al pz
15 -0.373027 1 Al pz 50 0.138581 2 O pz
36 -0.118630 1 Al dyz 28 0.114663 1 Al dxz
12 0.107393 1 Al pz 9 0.069460 1 Al pz
Vector 22 Occ=0.000000D+00 E=-2.427322D-01
MO Center= 5.6D-02, -3.4D-01, -4.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.690081 1 Al py 51 -0.586389 2 O s
23 0.564099 1 Al px 6 0.492226 1 Al s
19 -0.429110 1 Al px 47 0.357094 2 O s
14 -0.319302 1 Al py 17 -0.294950 1 Al py
20 0.273530 1 Al py 70 -0.265002 3 H s
Vector 23 Occ=0.000000D+00 E=-2.129641D-01
MO Center= 7.2D-01, -2.0D-01, -1.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.663781 1 Al px 22 -1.365020 1 Al s
6 1.162674 1 Al s 51 -0.800881 2 O s
24 -0.733509 1 Al py 70 0.699868 3 H s
69 0.615988 3 H s 16 -0.424182 1 Al px
19 -0.383509 1 Al px 68 0.269412 3 H s
Vector 24 Occ=0.000000D+00 E=-1.723604D-01
MO Center= -1.1D+00, 1.1D-01, -8.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.529790 3 H s 69 -1.154591 3 H s
19 1.138665 1 Al px 52 -1.044900 2 O px
22 -0.963522 1 Al s 51 0.964104 2 O s
5 0.762713 1 Al s 16 -0.631183 1 Al px
6 -0.588042 1 Al s 35 0.318483 1 Al dyy
Vector 25 Occ=0.000000D+00 E=-1.406802D-01
MO Center= -4.3D-01, 5.5D-02, -1.5D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.588106 2 O pz 34 1.250790 1 Al dxz
21 -0.971805 1 Al pz 18 -0.283192 1 Al pz
28 0.239428 1 Al dxz 36 -0.167190 1 Al dyz
50 -0.140548 2 O pz 15 0.097551 1 Al pz
76 0.096028 3 H pz 46 -0.068157 2 O pz
Vector 26 Occ=0.000000D+00 E=-1.312859D-01
MO Center= -9.0D-01, 4.9D-01, 5.2D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.176083 2 O s 47 -2.240827 2 O s
19 1.660196 1 Al px 70 -1.284333 3 H s
20 1.191595 1 Al py 23 -0.969163 1 Al px
24 -0.671043 1 Al py 33 -0.596715 1 Al dxy
52 0.560442 2 O px 6 -0.533949 1 Al s
Vector 27 Occ=0.000000D+00 E=-1.159676D-01
MO Center= 1.7D+00, -1.2D-01, 1.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.198999 1 Al s 23 -3.951458 1 Al px
19 3.481819 1 Al px 51 -2.557992 2 O s
52 -1.800596 2 O px 70 -1.611617 3 H s
16 -1.028920 1 Al px 22 -0.924141 1 Al s
5 -0.853845 1 Al s 69 0.598375 3 H s
Vector 28 Occ=0.000000D+00 E=-1.111987D-01
MO Center= -2.4D-01, 3.5D-02, -2.3D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.924653 1 Al s 51 -3.011651 2 O s
6 -2.774961 1 Al s 19 -2.324342 1 Al px
70 -2.251754 3 H s 20 2.030704 1 Al py
52 -1.891965 2 O px 5 1.620490 1 Al s
24 -1.268291 1 Al py 23 0.925240 1 Al px
Vector 29 Occ=0.000000D+00 E=-1.014873D-01
MO Center= 7.0D-01, -1.3D-01, -2.5D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.990408 1 Al pz 25 -6.251112 1 Al pz
18 -0.768118 1 Al pz 15 -0.321662 1 Al pz
54 -0.196015 2 O pz 34 -0.193716 1 Al dxz
20 -0.102579 1 Al py 24 0.091725 1 Al py
12 0.090093 1 Al pz 9 0.060861 1 Al pz
Vector 30 Occ=0.000000D+00 E=-9.863762D-02
MO Center= 7.2D-01, -1.4D-01, -4.0D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.497151 1 Al py 24 -6.189462 1 Al py
70 1.588735 3 H s 19 1.315048 1 Al px
22 -1.228827 1 Al s 51 1.043225 2 O s
17 -0.842661 1 Al py 52 0.719119 2 O px
69 -0.650108 3 H s 23 -0.571449 1 Al px
Vector 31 Occ=0.000000D+00 E=-7.023425D-02
MO Center= 4.0D-01, -3.1D-01, -3.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.367190 1 Al s 19 -8.784058 1 Al px
23 7.739323 1 Al px 22 -4.104156 1 Al s
51 -3.534739 2 O s 52 -2.373813 2 O px
24 -1.746437 1 Al py 70 1.733887 3 H s
20 1.653883 1 Al py 5 -1.621787 1 Al s
Vector 32 Occ=0.000000D+00 E=-5.119268D-02
MO Center= -7.8D-01, -7.5D-02, -2.8D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.754558 2 O s 69 -6.217260 3 H s
53 4.577116 2 O py 20 -2.619932 1 Al py
6 -2.127310 1 Al s 24 2.013756 1 Al py
23 -1.929149 1 Al px 22 1.753772 1 Al s
19 1.621972 1 Al px 70 -1.529601 3 H s
Vector 33 Occ=0.000000D+00 E= 8.143575D-02
MO Center= 6.9D-03, 1.2D-02, 2.0D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.181848 2 O s 6 -9.389819 1 Al s
16 5.057429 1 Al px 19 3.638997 1 Al px
52 3.103755 2 O px 32 -2.615643 1 Al dxx
69 -2.293132 3 H s 23 -2.179648 1 Al px
47 1.872588 2 O s 48 1.502041 2 O px
Vector 34 Occ=0.000000D+00 E= 1.250517D-01
MO Center= -1.4D+00, 1.0D+00, 1.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.196994 1 Al s 69 -5.019504 3 H s
19 -3.140729 1 Al px 23 2.855775 1 Al px
51 -2.386467 2 O s 70 2.337082 3 H s
52 -2.315332 2 O px 16 -2.237349 1 Al px
22 -2.155201 1 Al s 68 1.874603 3 H s
Vector 35 Occ=0.000000D+00 E= 2.373478D-01
MO Center= -4.4D-02, 1.4D-01, 1.9D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.277141 1 Al px 51 4.821789 2 O s
19 -3.591664 1 Al px 20 3.299325 1 Al py
23 3.072884 1 Al px 52 2.880323 2 O px
24 -2.672473 1 Al py 32 -2.222045 1 Al dxx
47 2.046676 2 O s 17 -1.775264 1 Al py
Vector 36 Occ=0.000000D+00 E= 2.614202D-01
MO Center= 1.5D+00, 3.9D-01, 9.2D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.116215 1 Al s 22 -3.445014 1 Al s
32 -3.067716 1 Al dxx 37 -2.907132 1 Al dzz
35 -2.882200 1 Al dyy 19 2.387696 1 Al px
20 1.986401 1 Al py 24 -1.587093 1 Al py
16 -1.521511 1 Al px 23 -1.396569 1 Al px
Vector 37 Occ=0.000000D+00 E= 2.626832D-01
MO Center= 7.5D-01, -1.3D-01, -6.0D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.303062 1 Al pz 25 -4.527091 1 Al pz
18 -3.357291 1 Al pz 15 1.866759 1 Al pz
12 -0.260866 1 Al pz 50 0.173052 2 O pz
9 -0.148872 1 Al pz 20 -0.091234 1 Al py
34 0.089164 1 Al dxz 24 0.065559 1 Al py
Vector 38 Occ=0.000000D+00 E= 2.629151D-01
MO Center= 3.6D-01, -9.2D-01, -1.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.963920 1 Al py 6 -4.053168 1 Al s
24 -3.469073 1 Al py 17 -2.674466 1 Al py
32 2.292310 1 Al dxx 16 -2.245120 1 Al px
19 1.680698 1 Al px 35 1.655292 1 Al dyy
37 1.627364 1 Al dzz 22 1.602350 1 Al s
Vector 39 Occ=0.000000D+00 E= 2.726899D-01
MO Center= -1.3D+00, 6.8D-01, 7.2D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.166423 3 H pz 54 -0.707531 2 O pz
34 -0.552218 1 Al dxz 50 -0.308383 2 O pz
21 0.275982 1 Al pz 18 0.200544 1 Al pz
30 -0.189320 1 Al dyz 65 0.189757 2 O dyz
46 -0.133708 2 O pz 15 0.088250 1 Al pz
Vector 40 Occ=0.000000D+00 E= 3.639866D-01
MO Center= -8.3D-01, 3.7D-01, 3.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.011005 1 Al s 19 -2.603697 1 Al px
52 -1.886977 2 O px 23 1.653949 1 Al px
49 -1.534454 2 O py 51 -1.500784 2 O s
68 1.357474 3 H s 47 -1.342268 2 O s
74 1.189793 3 H px 20 1.005734 1 Al py
Vector 41 Occ=0.000000D+00 E= 4.354081D-01
MO Center= -3.4D-01, 3.1D-01, 3.7D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.890398 2 O s 6 4.077421 1 Al s
49 2.837407 2 O py 19 -2.650547 1 Al px
51 -2.599398 2 O s 68 -2.435795 3 H s
23 2.163350 1 Al px 22 -1.446807 1 Al s
33 1.416210 1 Al dxy 75 1.352581 3 H py
Vector 42 Occ=0.000000D+00 E= 5.111653D-01
MO Center= -2.9D-01, -6.3D-02, -1.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.756953 2 O pz 34 1.293605 1 Al dxz
28 -0.830003 1 Al dxz 46 -0.700518 2 O pz
54 -0.512329 2 O pz 18 -0.345118 1 Al pz
30 0.254817 1 Al dyz 42 -0.229508 2 O pz
76 -0.228460 3 H pz 21 0.209524 1 Al pz
Vector 43 Occ=0.000000D+00 E= 5.278639D-01
MO Center= -9.8D-01, -2.9D-01, -6.5D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.920490 2 O s 51 -3.895683 2 O s
43 -2.576174 2 O s 64 -1.204482 2 O dyy
66 -1.172783 2 O dzz 61 -1.146963 2 O dxx
19 -1.112024 1 Al px 16 1.025707 1 Al px
69 0.963173 3 H s 32 -0.949186 1 Al dxx
Vector 44 Occ=0.000000D+00 E= 6.105285D-01
MO Center= 7.1D-01, -1.2D-01, -2.0D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.845341 1 Al dyz 36 -1.123834 1 Al dyz
28 0.477993 1 Al dxz 34 -0.468295 1 Al dxz
54 -0.153628 2 O pz 76 0.121550 3 H pz
63 -0.116806 2 O dxz 21 0.099394 1 Al pz
65 0.077112 2 O dyz 50 -0.065812 2 O pz
Vector 45 Occ=0.000000D+00 E= 6.164891D-01
MO Center= 6.4D-01, -1.4D-01, -6.5D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.223924 2 O s 47 1.161968 2 O s
29 0.968598 1 Al dyy 31 -0.895029 1 Al dzz
69 0.629217 3 H s 37 0.621754 1 Al dzz
6 0.584855 1 Al s 35 -0.549892 1 Al dyy
48 0.528460 2 O px 19 -0.512354 1 Al px
Vector 46 Occ=0.000000D+00 E= 6.541348D-01
MO Center= -1.1D-02, -6.8D-02, -1.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.514140 1 Al dxz 34 -1.175389 1 Al dxz
50 0.936355 2 O pz 54 -0.924979 2 O pz
21 0.646460 1 Al pz 63 -0.525070 2 O dxz
30 -0.433487 1 Al dyz 46 -0.406956 2 O pz
36 0.337760 1 Al dyz 25 -0.249413 1 Al pz
Vector 47 Occ=0.000000D+00 E= 6.785958D-01
MO Center= 9.8D-02, -1.3D-01, -1.7D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.351586 1 Al s 51 -5.016412 2 O s
16 -3.230007 1 Al px 48 -2.713513 2 O px
5 2.552211 1 Al s 47 -2.021270 2 O s
19 -1.671965 1 Al px 32 1.662282 1 Al dxx
35 -1.293563 1 Al dyy 37 -1.207923 1 Al dzz
Vector 48 Occ=0.000000D+00 E= 7.067211D-01
MO Center= -2.9D-01, -1.2D-01, -2.4D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.600811 2 O px 6 2.409660 1 Al s
19 -2.049728 1 Al px 47 2.033054 2 O s
68 1.525773 3 H s 53 1.400827 2 O py
69 -1.366193 3 H s 49 -1.358594 2 O py
5 -1.249365 1 Al s 23 1.223831 1 Al px
Vector 49 Occ=0.000000D+00 E= 7.380159D-01
MO Center= -2.2D-01, -1.9D-02, -7.6D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.183136 2 O s 6 -3.699899 1 Al s
47 -3.483966 2 O s 69 -2.396319 3 H s
19 2.352710 1 Al px 53 1.945276 2 O py
23 -1.788393 1 Al px 27 -1.290482 1 Al dxy
20 -1.262203 1 Al py 33 1.209748 1 Al dxy
Vector 50 Occ=0.000000D+00 E= 8.468814D-01
MO Center= -1.3D+00, 9.1D-01, 1.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.083205 3 H s 47 -2.118932 2 O s
75 -2.105168 3 H py 6 -1.519569 1 Al s
68 1.412347 3 H s 74 1.113327 3 H px
52 0.985816 2 O px 19 0.847862 1 Al px
49 -0.824422 2 O py 53 -0.823064 2 O py
Vector 51 Occ=0.000000D+00 E= 1.036283D+00
MO Center= -7.5D-01, 1.1D-01, -1.0D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.341290 2 O dxz 65 1.130299 2 O dyz
28 0.635140 1 Al dxz 50 0.452927 2 O pz
76 -0.329437 3 H pz 34 0.236086 1 Al dxz
18 -0.214997 1 Al pz 21 0.187817 1 Al pz
36 -0.171257 1 Al dyz 15 -0.153487 1 Al pz
Vector 52 Occ=0.000000D+00 E= 1.183945D+00
MO Center= -8.5D-01, 3.0D-01, 2.6D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.463486 2 O s 47 2.050285 2 O s
16 1.514905 1 Al px 48 1.430521 2 O px
62 1.336573 2 O dxy 69 -1.193212 3 H s
32 -1.156024 1 Al dxx 74 -0.901306 3 H px
66 -0.811711 2 O dzz 27 0.735722 1 Al dxy
Vector 53 Occ=0.000000D+00 E= 1.211755D+00
MO Center= -9.4D-01, 1.9D-01, 7.5D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.589701 2 O dyz 63 -1.196787 2 O dxz
76 -0.831747 3 H pz 28 -0.518161 1 Al dxz
50 0.384698 2 O pz 15 0.155894 1 Al pz
34 0.145876 1 Al dxz 18 -0.116944 1 Al pz
54 0.112728 2 O pz 36 -0.078308 1 Al dyz
Vector 54 Occ=0.000000D+00 E= 1.300201D+00
MO Center= 7.6D-01, -1.3D-01, -2.0D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.583541 1 Al s 6 8.263958 1 Al s
32 -4.384469 1 Al dxx 35 -4.200388 1 Al dyy
37 -4.195526 1 Al dzz 4 -3.143186 1 Al s
31 -2.943166 1 Al dzz 29 -2.922987 1 Al dyy
26 -2.596462 1 Al dxx 22 -2.269795 1 Al s
Vector 55 Occ=0.000000D+00 E= 1.695355D+00
MO Center= -9.9D-01, 1.5D-01, 3.2D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.866703 3 H s 47 -4.182054 2 O s
49 -3.949503 2 O py 48 2.889817 2 O px
75 -2.454458 3 H py 74 1.585400 3 H px
62 1.555761 2 O dxy 64 -1.530720 2 O dyy
69 -1.290428 3 H s 6 0.993652 1 Al s
Vector 56 Occ=0.000000D+00 E= 1.786834D+00
MO Center= -6.2D-01, 8.6D-02, -1.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.925088 2 O s 68 -2.586795 3 H s
5 -1.795037 1 Al s 66 -1.654163 2 O dzz
13 1.559430 1 Al px 49 1.496075 2 O py
51 -1.477623 2 O s 62 -1.433909 2 O dxy
43 -1.359591 2 O s 75 1.338716 3 H py
Vector 57 Occ=0.000000D+00 E= 2.063272D+00
MO Center= -1.2D+00, 6.9D-01, 7.3D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.153977 3 H s 69 -1.623029 3 H s
67 -1.435063 3 H s 47 1.425174 2 O s
6 1.355009 1 Al s 61 -1.158787 2 O dxx
19 -1.010915 1 Al px 70 0.945416 3 H s
23 0.918904 1 Al px 66 -0.763508 2 O dzz
Vector 58 Occ=0.000000D+00 E= 2.552325D+00
MO Center= -9.6D-01, 5.0D-02, -1.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.386917 2 O s 51 -2.678771 2 O s
64 -2.654765 2 O dyy 66 -2.388937 2 O dzz
61 -2.363215 2 O dxx 43 -1.247843 2 O s
69 1.161929 3 H s 19 -1.148937 1 Al px
16 1.080639 1 Al px 6 0.966550 1 Al s
Vector 59 Occ=0.000000D+00 E= 3.206859D+00
MO Center= -1.4D+00, 8.8D-01, 9.9D-03, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.240122 3 H pz 76 -0.748333 3 H pz
54 0.270927 2 O pz 65 -0.202733 2 O dyz
46 0.181129 2 O pz 63 0.175494 2 O dxz
42 -0.168594 2 O pz 34 0.154676 1 Al dxz
18 -0.089006 1 Al pz 36 0.080105 1 Al dyz
Vector 60 Occ=0.000000D+00 E= 3.324511D+00
MO Center= -1.4D+00, 8.5D-01, 9.4D-03, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.050699 1 Al s 71 -1.035433 3 H px
51 -0.873364 2 O s 5 0.744506 1 Al s
72 -0.709035 3 H py 52 -0.705363 2 O px
74 0.682041 3 H px 48 -0.540093 2 O px
75 0.541918 3 H py 19 -0.486744 1 Al px
Vector 61 Occ=0.000000D+00 E= 3.511930D+00
MO Center= -1.3D+00, 6.5D-01, 6.8D-03, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.704201 3 H s 47 -1.440839 2 O s
72 1.015534 3 H py 68 -0.882849 3 H s
64 0.820585 2 O dyy 62 -0.780072 2 O dxy
71 -0.702471 3 H px 53 -0.677601 2 O py
6 -0.651174 1 Al s 49 0.636740 2 O py
Vector 62 Occ=0.000000D+00 E= 4.350773D+00
MO Center= -9.4D-01, 6.7D-02, -1.1D-03, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.552220 2 O pz 42 -1.263087 2 O pz
50 -1.026606 2 O pz 54 0.345127 2 O pz
21 -0.211433 1 Al pz 73 -0.207023 3 H pz
76 0.177559 3 H pz 34 -0.166711 1 Al dxz
18 0.124600 1 Al pz 25 0.073920 1 Al pz
Vector 63 Occ=0.000000D+00 E= 4.459155D+00
MO Center= -9.2D-01, 8.1D-02, -8.4D-04, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.977288 2 O s 48 1.648627 2 O px
44 -1.460486 2 O px 16 1.237819 1 Al px
40 1.109608 2 O px 32 -1.042233 1 Al dxx
51 0.775904 2 O s 45 -0.766413 2 O py
41 0.601409 2 O py 19 -0.590316 1 Al px
Vector 64 Occ=0.000000D+00 E= 5.120425D+00
MO Center= -9.5D-01, 2.5D-01, 1.6D-03, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.591463 2 O py 68 -1.375170 3 H s
41 -1.019684 2 O py 62 -1.020628 2 O dxy
44 -0.902490 2 O px 5 0.874996 1 Al s
64 0.804092 2 O dyy 72 0.790669 3 H py
47 0.645667 2 O s 3 -0.623943 1 Al s
Vector 65 Occ=0.000000D+00 E= 5.590816D+00
MO Center= 6.4D-01, -1.0D-01, -1.0D-04, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.710773 1 Al s 6 3.199238 1 Al s
3 -2.551924 1 Al s 26 -2.089452 1 Al dxx
29 -1.996118 1 Al dyy 31 -1.999247 1 Al dzz
35 -1.758111 1 Al dyy 37 -1.760810 1 Al dzz
32 -1.713327 1 Al dxx 4 1.453610 1 Al s
Vector 66 Occ=0.000000D+00 E= 6.103174D+00
MO Center= -9.2D-01, 6.3D-02, -1.1D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.487601 2 O dxz 59 1.276349 2 O dyz
63 -0.752157 2 O dxz 65 -0.651359 2 O dyz
34 -0.170916 1 Al dxz 50 -0.138817 2 O pz
18 0.121835 1 Al pz 76 0.102455 3 H pz
21 -0.092689 1 Al pz 25 0.077023 1 Al pz
Vector 67 Occ=0.000000D+00 E= 6.158253D+00
MO Center= -9.1D-01, 7.0D-02, -9.9D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.302925 2 O dxy 51 -0.853410 2 O s
60 -0.820059 2 O dzz 62 -0.714437 2 O dxy
47 -0.624294 2 O s 58 0.604150 2 O dyy
6 0.552411 1 Al s 66 0.507087 2 O dzz
5 0.496209 1 Al s 16 -0.405265 1 Al px
Vector 68 Occ=0.000000D+00 E= 6.202247D+00
MO Center= -9.2D-01, 5.6D-02, -1.2D-03, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.505993 2 O dyz 57 -1.290399 2 O dxz
65 -0.880908 2 O dyz 63 0.751329 2 O dxz
76 0.218719 3 H pz 28 0.101148 1 Al dxz
34 0.078858 1 Al dxz 21 0.077408 1 Al pz
50 -0.076071 2 O pz 25 -0.059962 1 Al pz
Vector 69 Occ=0.000000D+00 E= 6.538675D+00
MO Center= -9.1D-01, 5.4D-02, -1.2D-03, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.200262 2 O s 55 -1.092204 2 O dxx
5 -0.822588 1 Al s 56 0.787060 2 O dxy
48 0.782416 2 O px 66 -0.779547 2 O dzz
64 -0.675463 2 O dyy 13 0.652969 1 Al px
60 0.637879 2 O dzz 61 0.607825 2 O dxx
Vector 70 Occ=0.000000D+00 E= 6.662411D+00
MO Center= -9.3D-01, 7.4D-02, -9.7D-04, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.184156 3 H s 47 2.017257 2 O s
49 1.456960 2 O py 56 1.310220 2 O dxy
62 -1.150341 2 O dxy 48 -1.071358 2 O px
75 0.984891 3 H py 58 -0.930850 2 O dyy
64 0.741340 2 O dyy 74 -0.549325 3 H px
Vector 71 Occ=0.000000D+00 E= 7.124196D+00
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.285601 1 Al pz 21 -1.194725 1 Al pz
9 -1.151691 1 Al pz 15 -0.945957 1 Al pz
18 0.834618 1 Al pz 25 0.836042 1 Al pz
63 0.154770 2 O dxz 57 -0.131626 2 O dxz
65 -0.036787 2 O dyz 59 0.031817 2 O dyz
Vector 72 Occ=0.000000D+00 E= 7.135899D+00
MO Center= 7.1D-01, -1.2D-01, -2.4D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.269312 1 Al py 20 -1.165044 1 Al py
8 -1.134793 1 Al py 14 -0.946784 1 Al py
17 0.838816 1 Al py 24 0.816734 1 Al py
62 0.253366 2 O dxy 16 0.218014 1 Al px
56 -0.210134 2 O dxy 10 0.200118 1 Al px
Vector 73 Occ=0.000000D+00 E= 7.357272D+00
MO Center= 7.2D-01, -1.2D-01, -2.2D-04, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -1.354241 1 Al px 10 1.329594 1 Al px
7 -1.140525 1 Al px 19 -1.019359 1 Al px
16 0.954173 1 Al px 23 0.738622 1 Al px
5 0.678619 1 Al s 47 -0.585346 2 O s
48 -0.403487 2 O px 51 0.347380 2 O s
Vector 74 Occ=0.000000D+00 E= 1.691688D+01
MO Center= -9.3D-01, 5.2D-02, -1.3D-03, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.884570 2 O s 47 5.432146 2 O s
55 -3.300853 2 O dxx 60 -3.311291 2 O dzz
58 -3.291161 2 O dyy 61 -2.592452 2 O dxx
64 -2.594970 2 O dyy 66 -2.571606 2 O dzz
39 -1.982367 2 O s 51 -1.593200 2 O s
Vector 75 Occ=0.000000D+00 E= 6.556197D+01
MO Center= -9.3D-01, 5.2D-02, -1.3D-03, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.399057 2 O s 47 5.299255 2 O s
39 -4.294314 2 O s 38 2.702238 2 O s
64 -2.315074 2 O dyy 55 -2.301992 2 O dxx
60 -2.308686 2 O dzz 58 -2.294029 2 O dyy
61 -2.299529 2 O dxx 66 -2.272444 2 O dzz
Vector 76 Occ=0.000000D+00 E= 1.213655D+02
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.879355 1 Al s 1 -1.562662 1 Al s
3 -1.398207 1 Al s 5 0.927760 1 Al s
4 0.673408 1 Al s 6 0.615733 1 Al s
26 -0.445243 1 Al dxx 29 -0.428261 1 Al dyy
31 -0.428353 1 Al dzz 32 -0.356409 1 Al dxx
center of mass
--------------
x = 0.14205340 y = -0.06344189 z = -0.00061668
moments of inertia (a.u.)
------------------
4.647779784523 16.196948348716 0.003590774377
16.196948348716 105.672303889577 -0.032336686216
0.003590774377 -0.032336686216 110.319149938765
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -10.000000 -10.000000 22.000000
1 1 0 0 2.541411 0.709184 0.709184 1.123042
1 0 1 0 -0.005764 0.200288 0.200288 -0.406339
1 0 0 1 0.005549 0.004513 0.004513 -0.003477
2 2 0 0 1.069170 -27.420378 -27.420378 55.909927
2 1 1 0 -3.512213 3.479171 3.479171 -10.470555
2 1 0 1 -0.032143 -0.001165 -0.001165 -0.029813
2 0 2 0 -5.374205 -4.647365 -4.647365 3.920525
2 0 1 1 0.026305 -0.004027 -0.004027 0.034358
2 0 0 2 -7.695511 -3.847975 -3.847975 0.000438
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 20
Alpha electrons : 10
Beta electrons : 10
Charge : 2
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 76
number of shells: 32
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Al 1.25 88 12.0 590
O 0.60 49 10.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 182
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 1.367770 -0.235915 -0.000432 0.000119 -0.000042 -0.000000
2 O -1.748306 0.112644 -0.002221 -0.000152 0.000186 0.000002
3 H -2.671516 1.759401 0.019913 0.000032 -0.000145 -0.000002
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 1.52 |
----------------------------------------
| WALL | 0.00 | 1.91 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -317.14570062 -1.2D-06 0.00014 0.00011 0.00102 0.00218 39.7
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.65924 0.00012
2 Stretch 2 3 0.99910 -0.00014
3 Bend 1 2 3 125.65516 0.00004
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Al 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 20
Alpha electrons : 10
Beta electrons : 10
Charge : 2
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 76
number of shells: 32
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Al 1.25 88 12.0 590
O 0.60 49 10.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 182
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Time after variat. SCF: 39.7
Time prior to 1st pass: 39.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255786
Stack Space remaining (MW): 62.26 62258668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -317.1457006623 -3.57D+02 7.45D-06 1.50D-07 40.0
d= 0,ls=0.0,diis 2 -317.1457006450 1.74D-08 1.06D-05 2.88D-07 40.3
d= 0,ls=0.0,diis 3 -317.1457006125 3.25D-08 6.28D-06 5.64D-07 40.6
Total DFT energy = -317.145700612491
One electron energy = -508.018422172040
Coulomb energy = 177.420832150490
Exchange-Corr. energy = -26.842189078258
Nuclear repulsion energy = 40.294078487318
Numeric. integr. density = 19.999999225782
Total iterative time = 0.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-5.610452D+01
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 5.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.644162 1 Al s 1 0.419332 1 Al s
Vector 2 Occ=2.000000D+00 E=-1.931051D+01
MO Center= -9.3D-01, 6.0D-02, -1.2D-03, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.553220 2 O s 39 0.462208 2 O s
47 0.033314 2 O s
Vector 3 Occ=2.000000D+00 E=-4.647853D+00
MO Center= 7.3D-01, -1.3D-01, -2.6D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.555611 1 Al s 4 0.557822 1 Al s
2 -0.294432 1 Al s 1 -0.114842 1 Al s
Vector 4 Occ=2.000000D+00 E=-3.251390D+00
MO Center= 7.2D-01, -1.2D-01, -2.1D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.661695 1 Al py 8 0.426540 1 Al py
10 0.127110 1 Al px 7 0.081881 1 Al px
14 0.048559 1 Al py
Vector 5 Occ=2.000000D+00 E=-3.250089D+00
MO Center= 7.2D-01, -1.3D-01, -2.3D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.673757 1 Al pz 9 0.434428 1 Al pz
15 0.049251 1 Al pz
Vector 6 Occ=2.000000D+00 E=-3.246952D+00
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.660569 1 Al px 7 0.426516 1 Al px
11 -0.126756 1 Al py 8 -0.081872 1 Al py
13 0.049284 1 Al px
Vector 7 Occ=2.000000D+00 E=-1.427801D+00
MO Center= -8.7D-01, 1.9D-01, 8.3D-04, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.565263 2 O s 47 0.373933 2 O s
39 -0.186282 2 O s 38 -0.122451 2 O s
67 0.089581 3 H s 45 0.060243 2 O py
5 0.056803 1 Al s 68 0.056216 3 H s
4 -0.052218 1 Al s 13 -0.052378 1 Al px
Vector 8 Occ=2.000000D+00 E=-9.905004D-01
MO Center= -7.9D-01, 1.4D-01, 2.4D-04, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.286152 2 O px 5 0.267718 1 Al s
45 -0.230995 2 O py 48 0.205566 2 O px
40 0.192774 2 O px 68 -0.175391 3 H s
41 -0.159042 2 O py 67 -0.155741 3 H s
49 -0.152510 2 O py 4 -0.136693 1 Al s
Vector 9 Occ=2.000000D+00 E=-8.461617D-01
MO Center= -6.2D-01, 7.0D-02, -3.5D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.353175 1 Al s 45 0.305527 2 O py
49 0.270129 2 O py 44 0.217863 2 O px
41 0.210672 2 O py 43 -0.186564 2 O s
48 0.174148 2 O px 4 -0.150808 1 Al s
40 0.146312 2 O px 47 -0.120919 2 O s
Vector 10 Occ=2.000000D+00 E=-8.092204D-01
MO Center= -7.9D-01, 6.6D-02, -7.9D-04, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.428361 2 O pz 50 0.378723 2 O pz
42 0.291192 2 O pz 15 0.125992 1 Al pz
18 0.098171 1 Al pz 34 -0.083970 1 Al dxz
28 -0.067625 1 Al dxz 12 -0.058183 1 Al pz
63 0.049082 2 O dxz 9 -0.037901 1 Al pz
Vector 11 Occ=0.000000D+00 E=-7.698343D-01
MO Center= 8.1D-01, -2.0D-01, -1.2D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.719692 1 Al s 13 0.255802 1 Al px
4 -0.242772 1 Al s 44 -0.213663 2 O px
6 0.195899 1 Al s 48 -0.185590 2 O px
3 -0.165860 1 Al s 40 -0.143232 2 O px
16 0.122535 1 Al px 10 -0.109370 1 Al px
Vector 12 Occ=0.000000D+00 E=-5.761240D-01
MO Center= 8.0D-01, -9.5D-02, 3.8D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.621492 1 Al py 14 0.452123 1 Al py
11 -0.184400 1 Al py 33 0.128428 1 Al dxy
8 -0.121785 1 Al py 45 -0.102367 2 O py
68 -0.084724 3 H s 49 -0.084097 2 O py
41 -0.068802 2 O py 13 0.067458 1 Al px
Vector 13 Occ=0.000000D+00 E=-5.682360D-01
MO Center= 8.1D-01, -1.3D-01, -6.3D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.626132 1 Al pz 15 0.448069 1 Al pz
12 -0.182356 1 Al pz 34 0.162638 1 Al dxz
46 -0.154341 2 O pz 50 -0.151313 2 O pz
9 -0.120508 1 Al pz 42 -0.103952 2 O pz
28 0.076946 1 Al dxz 21 0.057469 1 Al pz
Vector 14 Occ=0.000000D+00 E=-4.757409D-01
MO Center= 6.2D-01, -7.4D-03, 1.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.672866 1 Al px 6 -0.445965 1 Al s
51 0.397741 2 O s 47 0.346540 2 O s
19 0.339485 1 Al px 13 0.288376 1 Al px
32 0.257386 1 Al dxx 5 -0.238898 1 Al s
43 0.229703 2 O s 69 -0.219035 3 H s
Vector 15 Occ=0.000000D+00 E=-3.593662D-01
MO Center= -9.3D-01, 9.7D-01, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.151891 3 H s 47 -0.570232 2 O s
68 0.422233 3 H s 6 -0.335457 1 Al s
19 0.336438 1 Al px 52 0.313915 2 O px
5 -0.304334 1 Al s 70 0.304977 3 H s
16 0.274633 1 Al px 49 -0.263780 2 O py
Vector 16 Occ=0.000000D+00 E=-3.032749D-01
MO Center= 1.2D+00, -2.3D-01, -7.6D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.066743 1 Al s 5 1.001677 1 Al s
51 -0.771771 2 O s 69 0.714818 3 H s
53 -0.364226 2 O py 35 0.332088 1 Al dyy
37 -0.307377 1 Al dzz 19 -0.176448 1 Al px
33 0.174427 1 Al dxy 4 -0.169561 1 Al s
Vector 17 Occ=0.000000D+00 E=-2.955236D-01
MO Center= 7.0D-01, -9.0D-02, 2.3D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.547319 1 Al dyz 30 0.313512 1 Al dyz
34 0.081504 1 Al dxz 50 -0.056910 2 O pz
54 0.047798 2 O pz 76 0.046904 3 H pz
65 0.033721 2 O dyz 25 0.031239 1 Al pz
15 -0.026250 1 Al pz
Vector 18 Occ=0.000000D+00 E=-2.941250D-01
MO Center= 7.0D-01, -1.8D-01, -1.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.772908 2 O s 35 -0.680416 1 Al dyy
37 0.646075 1 Al dzz 5 0.466902 1 Al s
22 -0.440489 1 Al s 6 -0.427912 1 Al s
69 -0.399743 3 H s 53 0.381124 2 O py
47 -0.207096 2 O s 23 -0.187214 1 Al px
Vector 19 Occ=0.000000D+00 E=-2.703836D-01
MO Center= 5.5D-01, 6.6D-02, 2.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.299623 1 Al dxy 51 -1.017330 2 O s
69 0.905138 3 H s 53 -0.855262 2 O py
22 0.597603 1 Al s 20 0.575424 1 Al py
70 -0.512674 3 H s 49 0.431557 2 O py
23 -0.378820 1 Al px 19 0.362600 1 Al px
Vector 20 Occ=0.000000D+00 E=-2.536634D-01
MO Center= 7.6D-02, -7.0D-02, -8.7D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.247147 1 Al dxz 54 -0.623423 2 O pz
25 -0.617723 1 Al pz 21 0.519010 1 Al pz
50 0.447063 2 O pz 28 0.245945 1 Al dxz
46 0.185163 2 O pz 42 0.142378 2 O pz
15 0.056446 1 Al pz
Vector 21 Occ=0.000000D+00 E=-2.443224D-01
MO Center= 7.8D-01, -1.3D-01, -2.2D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.679071 1 Al dxz 21 0.535932 1 Al pz
25 0.536759 1 Al pz 18 -0.418886 1 Al pz
15 -0.372973 1 Al pz 50 0.139192 2 O pz
36 -0.118594 1 Al dyz 28 0.114944 1 Al dxz
12 0.107385 1 Al pz 9 0.069454 1 Al pz
Vector 22 Occ=0.000000D+00 E=-2.427304D-01
MO Center= 5.6D-02, -3.4D-01, -4.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.690133 1 Al py 51 -0.586694 2 O s
23 0.564171 1 Al px 6 0.492492 1 Al s
19 -0.429390 1 Al px 47 0.357252 2 O s
14 -0.319305 1 Al py 17 -0.294943 1 Al py
20 0.273528 1 Al py 70 -0.265084 3 H s
Vector 23 Occ=0.000000D+00 E=-2.129589D-01
MO Center= 7.2D-01, -2.0D-01, -1.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.663950 1 Al px 22 -1.365064 1 Al s
6 1.163202 1 Al s 51 -0.801306 2 O s
24 -0.733609 1 Al py 70 0.699411 3 H s
69 0.616266 3 H s 16 -0.424071 1 Al px
19 -0.384027 1 Al px 68 0.269478 3 H s
Vector 24 Occ=0.000000D+00 E=-1.723720D-01
MO Center= -1.1D+00, 1.1D-01, -8.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.531019 3 H s 69 -1.153705 3 H s
19 1.137772 1 Al px 52 -1.044886 2 O px
22 -0.964684 1 Al s 51 0.962518 2 O s
5 0.762823 1 Al s 16 -0.631177 1 Al px
6 -0.587184 1 Al s 35 0.318524 1 Al dyy
Vector 25 Occ=0.000000D+00 E=-1.406748D-01
MO Center= -4.3D-01, 5.5D-02, -1.5D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.588121 2 O pz 34 1.251029 1 Al dxz
21 -0.971243 1 Al pz 18 -0.283384 1 Al pz
28 0.239464 1 Al dxz 36 -0.167065 1 Al dyz
50 -0.140405 2 O pz 15 0.097503 1 Al pz
76 0.096032 3 H pz 46 -0.068128 2 O pz
Vector 26 Occ=0.000000D+00 E=-1.312902D-01
MO Center= -9.0D-01, 4.9D-01, 5.2D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.173402 2 O s 47 -2.240228 2 O s
19 1.661780 1 Al px 70 -1.286116 3 H s
20 1.191950 1 Al py 23 -0.971287 1 Al px
24 -0.670465 1 Al py 33 -0.597320 1 Al dxy
52 0.558161 2 O px 6 -0.533254 1 Al s
Vector 27 Occ=0.000000D+00 E=-1.159631D-01
MO Center= 1.7D+00, -1.2D-01, 1.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.200947 1 Al s 23 -3.952108 1 Al px
19 3.483101 1 Al px 51 -2.558983 2 O s
52 -1.799875 2 O px 70 -1.609296 3 H s
16 -1.028785 1 Al px 22 -0.926318 1 Al s
5 -0.854345 1 Al s 69 0.598077 3 H s
Vector 28 Occ=0.000000D+00 E=-1.111963D-01
MO Center= -2.4D-01, 3.5D-02, -2.5D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.924530 1 Al s 51 -3.015819 2 O s
6 -2.771188 1 Al s 19 -2.322867 1 Al px
70 -2.252398 3 H s 20 2.029278 1 Al py
52 -1.893898 2 O px 5 1.620457 1 Al s
24 -1.266986 1 Al py 23 0.923066 1 Al px
Vector 29 Occ=0.000000D+00 E=-1.014870D-01
MO Center= 7.0D-01, -1.3D-01, -2.5D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.990555 1 Al pz 25 -6.251147 1 Al pz
18 -0.768074 1 Al pz 15 -0.321668 1 Al pz
54 -0.196228 2 O pz 34 -0.193872 1 Al dxz
20 -0.102581 1 Al py 24 0.091725 1 Al py
12 0.090095 1 Al pz 9 0.060862 1 Al pz
Vector 30 Occ=0.000000D+00 E=-9.863730D-02
MO Center= 7.2D-01, -1.4D-01, -4.0D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.497855 1 Al py 24 -6.190125 1 Al py
70 1.588996 3 H s 19 1.313461 1 Al px
22 -1.229236 1 Al s 51 1.044686 2 O s
17 -0.842756 1 Al py 52 0.719404 2 O px
69 -0.650623 3 H s 23 -0.569793 1 Al px
Vector 31 Occ=0.000000D+00 E=-7.022255D-02
MO Center= 4.0D-01, -3.1D-01, -3.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.367882 1 Al s 19 -8.783696 1 Al px
23 7.738060 1 Al px 22 -4.102943 1 Al s
51 -3.532035 2 O s 52 -2.375174 2 O px
24 -1.743868 1 Al py 70 1.732306 3 H s
20 1.650703 1 Al py 5 -1.621587 1 Al s
Vector 32 Occ=0.000000D+00 E=-5.123113D-02
MO Center= -7.8D-01, -7.5D-02, -2.8D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.759029 2 O s 69 -6.213324 3 H s
53 4.575636 2 O py 20 -2.621012 1 Al py
6 -2.137802 1 Al s 24 2.015034 1 Al py
23 -1.936061 1 Al px 22 1.757528 1 Al s
19 1.630107 1 Al px 70 -1.530852 3 H s
Vector 33 Occ=0.000000D+00 E= 8.147256D-02
MO Center= 5.4D-03, 1.3D-02, 2.0D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.181617 2 O s 6 -9.384049 1 Al s
16 5.057682 1 Al px 19 3.632751 1 Al px
52 3.102527 2 O px 32 -2.615725 1 Al dxx
69 -2.299288 3 H s 23 -2.173891 1 Al px
47 1.874150 2 O s 48 1.502138 2 O px
Vector 34 Occ=0.000000D+00 E= 1.250044D-01
MO Center= -1.4D+00, 1.0D+00, 1.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.210902 1 Al s 69 -5.015111 3 H s
19 -3.144736 1 Al px 23 2.858039 1 Al px
51 -2.406257 2 O s 70 2.337025 3 H s
52 -2.320579 2 O px 16 -2.246930 1 Al px
22 -2.156602 1 Al s 68 1.873528 3 H s
Vector 35 Occ=0.000000D+00 E= 2.373544D-01
MO Center= -4.4D-02, 1.4D-01, 1.9D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.274561 1 Al px 51 4.820427 2 O s
19 -3.591125 1 Al px 20 3.300241 1 Al py
23 3.072686 1 Al px 52 2.879560 2 O px
24 -2.673279 1 Al py 32 -2.221537 1 Al dxx
47 2.046495 2 O s 17 -1.774618 1 Al py
Vector 36 Occ=0.000000D+00 E= 2.614182D-01
MO Center= 1.5D+00, 3.9D-01, 9.1D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.121292 1 Al s 22 -3.446727 1 Al s
32 -3.069978 1 Al dxx 37 -2.908855 1 Al dzz
35 -2.883949 1 Al dyy 19 2.386820 1 Al px
20 1.978923 1 Al py 24 -1.581786 1 Al py
16 -1.520215 1 Al px 23 -1.395884 1 Al px
Vector 37 Occ=0.000000D+00 E= 2.626832D-01
MO Center= 7.5D-01, -1.3D-01, -6.0D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.302640 1 Al pz 25 -4.526991 1 Al pz
18 -3.357583 1 Al pz 15 1.866622 1 Al pz
12 -0.260839 1 Al pz 50 0.173500 2 O pz
9 -0.148853 1 Al pz 20 -0.091226 1 Al py
34 0.090008 1 Al dxz 24 0.065556 1 Al py
Vector 38 Occ=0.000000D+00 E= 2.629179D-01
MO Center= 3.6D-01, -9.1D-01, -1.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.966423 1 Al py 6 -4.038955 1 Al s
24 -3.471022 1 Al py 17 -2.675735 1 Al py
32 2.288386 1 Al dxx 16 -2.247513 1 Al px
19 1.683348 1 Al px 35 1.651636 1 Al dyy
37 1.623688 1 Al dzz 22 1.597873 1 Al s
Vector 39 Occ=0.000000D+00 E= 2.726097D-01
MO Center= -1.3D+00, 6.8D-01, 7.2D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.166244 3 H pz 54 -0.707632 2 O pz
34 -0.551970 1 Al dxz 50 -0.307973 2 O pz
21 0.284826 1 Al pz 18 0.195762 1 Al pz
30 -0.189352 1 Al dyz 65 0.189737 2 O dyz
46 -0.133677 2 O pz 15 0.090912 1 Al pz
Vector 40 Occ=0.000000D+00 E= 3.639845D-01
MO Center= -8.3D-01, 3.8D-01, 3.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.011778 1 Al s 19 -2.604978 1 Al px
52 -1.885399 2 O px 23 1.655094 1 Al px
49 -1.533049 2 O py 51 -1.498339 2 O s
68 1.355901 3 H s 47 -1.340033 2 O s
74 1.189431 3 H px 20 1.006271 1 Al py
Vector 41 Occ=0.000000D+00 E= 4.354113D-01
MO Center= -3.4D-01, 3.0D-01, 3.7D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.890173 2 O s 6 4.075649 1 Al s
49 2.837664 2 O py 19 -2.649525 1 Al px
51 -2.597780 2 O s 68 -2.435145 3 H s
23 2.162699 1 Al px 22 -1.446759 1 Al s
33 1.416892 1 Al dxy 75 1.352575 3 H py
Vector 42 Occ=0.000000D+00 E= 5.111670D-01
MO Center= -2.9D-01, -6.3D-02, -1.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.756908 2 O pz 34 1.293752 1 Al dxz
28 -0.830097 1 Al dxz 46 -0.700511 2 O pz
54 -0.512261 2 O pz 18 -0.345104 1 Al pz
30 0.254707 1 Al dyz 42 -0.229512 2 O pz
76 -0.228378 3 H pz 21 0.209465 1 Al pz
Vector 43 Occ=0.000000D+00 E= 5.278767D-01
MO Center= -9.8D-01, -2.9D-01, -6.5D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.920701 2 O s 51 -3.896139 2 O s
43 -2.576158 2 O s 64 -1.204461 2 O dyy
66 -1.172774 2 O dzz 61 -1.146993 2 O dxx
19 -1.112022 1 Al px 16 1.025406 1 Al px
69 0.963057 3 H s 32 -0.948945 1 Al dxx
Vector 44 Occ=0.000000D+00 E= 6.105369D-01
MO Center= 7.1D-01, -1.2D-01, -2.0D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.845348 1 Al dyz 36 -1.123878 1 Al dyz
28 0.477940 1 Al dxz 34 -0.468279 1 Al dxz
54 -0.153772 2 O pz 76 0.121486 3 H pz
63 -0.116869 2 O dxz 21 0.099530 1 Al pz
65 0.077200 2 O dyz 50 -0.065637 2 O pz
Vector 45 Occ=0.000000D+00 E= 6.165030D-01
MO Center= 6.4D-01, -1.4D-01, -6.5D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.225153 2 O s 47 1.163163 2 O s
29 0.968609 1 Al dyy 31 -0.894996 1 Al dzz
69 0.629209 3 H s 37 0.621647 1 Al dzz
6 0.585995 1 Al s 35 -0.550062 1 Al dyy
48 0.528532 2 O px 19 -0.512935 1 Al px
Vector 46 Occ=0.000000D+00 E= 6.541192D-01
MO Center= -1.1D-02, -6.8D-02, -1.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.513961 1 Al dxz 34 -1.175345 1 Al dxz
50 0.936422 2 O pz 54 -0.925083 2 O pz
21 0.646724 1 Al pz 63 -0.525195 2 O dxz
30 -0.433502 1 Al dyz 46 -0.406979 2 O pz
36 0.337779 1 Al dyz 25 -0.249586 1 Al pz
Vector 47 Occ=0.000000D+00 E= 6.786794D-01
MO Center= 9.8D-02, -1.3D-01, -1.7D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.347145 1 Al s 51 -5.012741 2 O s
16 -3.231420 1 Al px 48 -2.714748 2 O px
5 2.554288 1 Al s 47 -2.028122 2 O s
19 -1.668261 1 Al px 32 1.663356 1 Al dxx
35 -1.292926 1 Al dyy 37 -1.207147 1 Al dzz
Vector 48 Occ=0.000000D+00 E= 7.066620D-01
MO Center= -2.9D-01, -1.2D-01, -2.4D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.601261 2 O px 6 2.415192 1 Al s
19 -2.052786 1 Al px 47 2.037514 2 O s
68 1.524158 3 H s 53 1.398442 2 O py
49 -1.357447 2 O py 69 -1.362579 3 H s
5 -1.249981 1 Al s 23 1.226035 1 Al px
Vector 49 Occ=0.000000D+00 E= 7.379864D-01
MO Center= -2.2D-01, -1.9D-02, -7.6D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.187979 2 O s 6 -3.702721 1 Al s
47 -3.481563 2 O s 69 -2.397084 3 H s
19 2.352067 1 Al px 53 1.946536 2 O py
23 -1.788110 1 Al px 27 -1.291366 1 Al dxy
20 -1.262760 1 Al py 33 1.210764 1 Al dxy
Vector 50 Occ=0.000000D+00 E= 8.467275D-01
MO Center= -1.3D+00, 9.1D-01, 1.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.082184 3 H s 47 -2.119115 2 O s
75 -2.104834 3 H py 6 -1.521355 1 Al s
68 1.411207 3 H s 74 1.112936 3 H px
52 0.986028 2 O px 19 0.848705 1 Al px
49 -0.824201 2 O py 53 -0.822511 2 O py
Vector 51 Occ=0.000000D+00 E= 1.036393D+00
MO Center= -7.5D-01, 1.1D-01, -1.0D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.341129 2 O dxz 65 1.130552 2 O dyz
28 0.635410 1 Al dxz 50 0.453178 2 O pz
76 -0.329676 3 H pz 34 0.236056 1 Al dxz
18 -0.214942 1 Al pz 21 0.187755 1 Al pz
36 -0.171119 1 Al dyz 15 -0.153633 1 Al pz
Vector 52 Occ=0.000000D+00 E= 1.184070D+00
MO Center= -8.5D-01, 3.0D-01, 2.5D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.462015 2 O s 47 2.050124 2 O s
16 1.513990 1 Al px 48 1.429316 2 O px
62 1.336765 2 O dxy 69 -1.192174 3 H s
32 -1.156158 1 Al dxx 74 -0.901232 3 H px
66 -0.811521 2 O dzz 27 0.736215 1 Al dxy
Vector 53 Occ=0.000000D+00 E= 1.211674D+00
MO Center= -9.4D-01, 1.9D-01, 7.5D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.589444 2 O dyz 63 -1.196900 2 O dxz
76 -0.831423 3 H pz 28 -0.518380 1 Al dxz
50 0.384299 2 O pz 15 0.155958 1 Al pz
34 0.145761 1 Al dxz 18 -0.116880 1 Al pz
54 0.112734 2 O pz 36 -0.078217 1 Al dyz
Vector 54 Occ=0.000000D+00 E= 1.300202D+00
MO Center= 7.6D-01, -1.3D-01, -2.0D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.583604 1 Al s 6 8.263015 1 Al s
32 -4.384447 1 Al dxx 35 -4.200259 1 Al dyy
37 -4.195401 1 Al dzz 4 -3.143138 1 Al s
31 -2.943174 1 Al dzz 29 -2.922979 1 Al dyy
26 -2.596244 1 Al dxx 22 -2.269619 1 Al s
Vector 55 Occ=0.000000D+00 E= 1.695426D+00
MO Center= -9.9D-01, 1.5D-01, 3.2D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.865932 3 H s 47 -4.184778 2 O s
49 -3.949757 2 O py 48 2.888017 2 O px
75 -2.455354 3 H py 74 1.584828 3 H px
62 1.556346 2 O dxy 64 -1.530177 2 O dyy
69 -1.289808 3 H s 6 0.993662 1 Al s
Vector 56 Occ=0.000000D+00 E= 1.786853D+00
MO Center= -6.2D-01, 8.6D-02, -1.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.924182 2 O s 68 -2.578716 3 H s
5 -1.796022 1 Al s 66 -1.654881 2 O dzz
13 1.560413 1 Al px 49 1.493163 2 O py
51 -1.475963 2 O s 62 -1.432641 2 O dxy
43 -1.360552 2 O s 75 1.336366 3 H py
Vector 57 Occ=0.000000D+00 E= 2.063312D+00
MO Center= -1.2D+00, 6.9D-01, 7.3D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.155658 3 H s 69 -1.622942 3 H s
67 -1.434990 3 H s 47 1.418441 2 O s
6 1.354146 1 Al s 61 -1.159044 2 O dxx
19 -1.010566 1 Al px 70 0.945380 3 H s
23 0.918672 1 Al px 66 -0.761669 2 O dzz
Vector 58 Occ=0.000000D+00 E= 2.552272D+00
MO Center= -9.6D-01, 5.0D-02, -1.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.388622 2 O s 51 -2.678876 2 O s
64 -2.654671 2 O dyy 66 -2.389284 2 O dzz
61 -2.363230 2 O dxx 43 -1.247992 2 O s
69 1.162086 3 H s 19 -1.148865 1 Al px
16 1.080793 1 Al px 6 0.966203 1 Al s
Vector 59 Occ=0.000000D+00 E= 3.206824D+00
MO Center= -1.4D+00, 8.8D-01, 9.9D-03, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.240120 3 H pz 76 -0.748367 3 H pz
54 0.270887 2 O pz 65 -0.202549 2 O dyz
46 0.181080 2 O pz 63 0.175320 2 O dxz
42 -0.168502 2 O pz 34 0.154564 1 Al dxz
18 -0.088961 1 Al pz 36 0.080177 1 Al dyz
Vector 60 Occ=0.000000D+00 E= 3.324425D+00
MO Center= -1.4D+00, 8.5D-01, 9.4D-03, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.050016 1 Al s 71 -1.035461 3 H px
51 -0.873044 2 O s 5 0.743926 1 Al s
72 -0.709019 3 H py 52 -0.705129 2 O px
74 0.682199 3 H px 48 -0.539623 2 O px
75 0.541751 3 H py 19 -0.486772 1 Al px
Vector 61 Occ=0.000000D+00 E= 3.511691D+00
MO Center= -1.3D+00, 6.5D-01, 6.8D-03, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.703484 3 H s 47 -1.442531 2 O s
72 1.015453 3 H py 68 -0.882439 3 H s
64 0.821092 2 O dyy 62 -0.779669 2 O dxy
71 -0.702420 3 H px 53 -0.677404 2 O py
6 -0.651349 1 Al s 49 0.636790 2 O py
Vector 62 Occ=0.000000D+00 E= 4.350738D+00
MO Center= -9.4D-01, 6.6D-02, -1.1D-03, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.552231 2 O pz 42 -1.263098 2 O pz
50 -1.026628 2 O pz 54 0.345155 2 O pz
21 -0.211511 1 Al pz 73 -0.206892 3 H pz
76 0.177499 3 H pz 34 -0.166728 1 Al dxz
18 0.124620 1 Al pz 25 0.073971 1 Al pz
Vector 63 Occ=0.000000D+00 E= 4.459152D+00
MO Center= -9.2D-01, 8.1D-02, -8.5D-04, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.978092 2 O s 48 1.648390 2 O px
44 -1.460649 2 O px 16 1.238097 1 Al px
40 1.109732 2 O px 32 -1.042471 1 Al dxx
51 0.776088 2 O s 45 -0.766175 2 O py
41 0.601231 2 O py 19 -0.590474 1 Al px
Vector 64 Occ=0.000000D+00 E= 5.120150D+00
MO Center= -9.5D-01, 2.5D-01, 1.6D-03, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.591181 2 O py 68 -1.373271 3 H s
41 -1.019749 2 O py 62 -1.019723 2 O dxy
44 -0.901934 2 O px 5 0.874390 1 Al s
64 0.803870 2 O dyy 72 0.790686 3 H py
47 0.643778 2 O s 3 -0.623678 1 Al s
Vector 65 Occ=0.000000D+00 E= 5.590850D+00
MO Center= 6.4D-01, -1.0D-01, -1.0D-04, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.710702 1 Al s 6 3.199183 1 Al s
3 -2.551996 1 Al s 26 -2.089653 1 Al dxx
29 -1.996126 1 Al dyy 31 -1.999260 1 Al dzz
35 -1.758121 1 Al dyy 37 -1.760826 1 Al dzz
32 -1.713401 1 Al dxx 4 1.453692 1 Al s
Vector 66 Occ=0.000000D+00 E= 6.103215D+00
MO Center= -9.2D-01, 6.3D-02, -1.1D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.487470 2 O dxz 59 1.276517 2 O dyz
63 -0.752128 2 O dxz 65 -0.651493 2 O dyz
34 -0.170947 1 Al dxz 50 -0.138879 2 O pz
18 0.121837 1 Al pz 76 0.102494 3 H pz
21 -0.092677 1 Al pz 25 0.077016 1 Al pz
Vector 67 Occ=0.000000D+00 E= 6.158324D+00
MO Center= -9.1D-01, 7.0D-02, -9.9D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.303276 2 O dxy 51 -0.853263 2 O s
60 -0.819840 2 O dzz 62 -0.714725 2 O dxy
47 -0.624409 2 O s 58 0.604184 2 O dyy
6 0.552480 1 Al s 66 0.507011 2 O dzz
5 0.496325 1 Al s 16 -0.405179 1 Al px
Vector 68 Occ=0.000000D+00 E= 6.202204D+00
MO Center= -9.2D-01, 5.6D-02, -1.2D-03, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.505850 2 O dyz 57 -1.290559 2 O dxz
65 -0.880778 2 O dyz 63 0.751375 2 O dxz
76 0.218585 3 H pz 28 0.101176 1 Al dxz
34 0.078912 1 Al dxz 21 0.077359 1 Al pz
50 -0.075945 2 O pz 25 -0.059927 1 Al pz
Vector 69 Occ=0.000000D+00 E= 6.538662D+00
MO Center= -9.1D-01, 5.4D-02, -1.2D-03, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.204020 2 O s 55 -1.091691 2 O dxx
5 -0.823931 1 Al s 56 0.788592 2 O dxy
48 0.781712 2 O px 66 -0.780511 2 O dzz
64 -0.674429 2 O dyy 13 0.653311 1 Al px
60 0.638820 2 O dzz 61 0.607304 2 O dxx
Vector 70 Occ=0.000000D+00 E= 6.662267D+00
MO Center= -9.3D-01, 7.4D-02, -9.7D-04, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.182921 3 H s 47 2.013212 2 O s
49 1.456623 2 O py 56 1.308977 2 O dxy
62 -1.149609 2 O dxy 48 -1.072150 2 O px
75 0.984486 3 H py 58 -0.931532 2 O dyy
64 0.742596 2 O dyy 74 -0.548797 3 H px
Vector 71 Occ=0.000000D+00 E= 7.124219D+00
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.285604 1 Al pz 21 -1.194721 1 Al pz
9 -1.151693 1 Al pz 15 -0.945966 1 Al pz
18 0.834613 1 Al pz 25 0.836039 1 Al pz
63 0.154769 2 O dxz 57 -0.131593 2 O dxz
65 -0.036724 2 O dyz 59 0.031759 2 O dyz
Vector 72 Occ=0.000000D+00 E= 7.135924D+00
MO Center= 7.1D-01, -1.2D-01, -2.4D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.269336 1 Al py 20 -1.165024 1 Al py
8 -1.134813 1 Al py 14 -0.946821 1 Al py
17 0.838836 1 Al py 24 0.816718 1 Al py
62 0.253196 2 O dxy 16 0.217912 1 Al px
56 -0.209993 2 O dxy 10 0.200041 1 Al px
Vector 73 Occ=0.000000D+00 E= 7.357276D+00
MO Center= 7.2D-01, -1.2D-01, -2.2D-04, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -1.354279 1 Al px 10 1.329618 1 Al px
7 -1.140552 1 Al px 19 -1.019231 1 Al px
16 0.954354 1 Al px 23 0.738517 1 Al px
5 0.678617 1 Al s 47 -0.585773 2 O s
48 -0.403276 2 O px 51 0.348080 2 O s
Vector 74 Occ=0.000000D+00 E= 1.691684D+01
MO Center= -9.3D-01, 5.2D-02, -1.3D-03, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.884492 2 O s 47 5.432720 2 O s
55 -3.300851 2 O dxx 60 -3.311274 2 O dzz
58 -3.291169 2 O dyy 61 -2.592488 2 O dxx
64 -2.595018 2 O dyy 66 -2.571657 2 O dzz
39 -1.982366 2 O s 51 -1.593341 2 O s
Vector 75 Occ=0.000000D+00 E= 6.556181D+01
MO Center= -9.3D-01, 5.2D-02, -1.3D-03, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.398958 2 O s 47 5.299842 2 O s
39 -4.294301 2 O s 38 2.702235 2 O s
64 -2.315120 2 O dyy 55 -2.301978 2 O dxx
60 -2.308663 2 O dzz 58 -2.294021 2 O dyy
61 -2.299560 2 O dxx 66 -2.272481 2 O dzz
Vector 76 Occ=0.000000D+00 E= 1.213656D+02
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.879356 1 Al s 1 -1.562662 1 Al s
3 -1.398210 1 Al s 5 0.927740 1 Al s
4 0.673412 1 Al s 6 0.615703 1 Al s
26 -0.445256 1 Al dxx 29 -0.428260 1 Al dyy
31 -0.428353 1 Al dzz 32 -0.356418 1 Al dxx
center of mass
--------------
x = 0.14192475 y = -0.06344208 z = -0.00061697
moments of inertia (a.u.)
------------------
4.644942160016 16.180944297741 0.003395763637
16.180944297741 105.654263693521 -0.032330490132
0.003395763637 -0.032330490132 110.298271435605
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -10.000000 -10.000000 22.000000
1 1 0 0 2.541203 0.710387 0.710387 1.120430
1 0 1 0 -0.005165 0.200601 0.200601 -0.406366
1 0 0 1 0.005557 0.004520 0.004520 -0.003483
2 2 0 0 1.067490 -27.416187 -27.416187 55.899865
2 1 1 0 -3.511441 3.475532 3.475532 -10.462505
2 1 0 1 -0.032136 -0.001210 -0.001210 -0.029717
2 0 2 0 -5.374137 -4.646753 -4.646753 3.919369
2 0 1 1 0.026307 -0.004026 -0.004026 0.034359
2 0 0 2 -7.695459 -3.847949 -3.847949 0.000439
Line search:
step= 1.00 grad=-1.1D-07 hess= 1.1D-07 energy= -317.145701 mode=accept
new step= 1.00 predicted energy= -317.145701
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
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 Al 13.0000 0.72366983 -0.12474893 -0.00022764
2 O 8.0000 -0.92515074 0.05944924 -0.00117784
3 H 1.0000 -1.41359590 0.93110242 0.01053866
Atomic Mass
-----------
Al 26.981540
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 40.2940784873
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.1204297186 -0.4063661753 -0.0034833653
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Al 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 20
Alpha electrons : 10
Beta electrons : 10
Charge : 2
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 76
number of shells: 32
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Al 1.25 88 12.0 590
O 0.60 49 10.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 182
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Time after variat. SCF: 40.8
Time prior to 1st pass: 40.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255786
Stack Space remaining (MW): 62.26 62258668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -317.1457006806 -3.57D+02 7.26D-07 1.33D-09 41.1
d= 0,ls=0.0,diis 2 -317.1457006804 2.63D-10 1.10D-06 2.79D-09 41.4
Total DFT energy = -317.145700680386
One electron energy = -508.019626453522
Coulomb energy = 177.422239888125
Exchange-Corr. energy = -26.842392602307
Nuclear repulsion energy = 40.294078487318
Numeric. integr. density = 19.999999224999
Total iterative time = 0.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-5.610452D+01
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 5.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.644162 1 Al s 1 0.419332 1 Al s
Vector 2 Occ=2.000000D+00 E=-1.931052D+01
MO Center= -9.3D-01, 6.0D-02, -1.2D-03, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.553220 2 O s 39 0.462208 2 O s
47 0.033314 2 O s
Vector 3 Occ=2.000000D+00 E=-4.647855D+00
MO Center= 7.3D-01, -1.3D-01, -2.6D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.555611 1 Al s 4 0.557822 1 Al s
2 -0.294432 1 Al s 1 -0.114842 1 Al s
Vector 4 Occ=2.000000D+00 E=-3.251392D+00
MO Center= 7.2D-01, -1.2D-01, -2.1D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.661696 1 Al py 8 0.426541 1 Al py
10 0.127102 1 Al px 7 0.081875 1 Al px
14 0.048559 1 Al py
Vector 5 Occ=2.000000D+00 E=-3.250091D+00
MO Center= 7.2D-01, -1.3D-01, -2.3D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.673757 1 Al pz 9 0.434428 1 Al pz
15 0.049251 1 Al pz
Vector 6 Occ=2.000000D+00 E=-3.246954D+00
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.660570 1 Al px 7 0.426517 1 Al px
11 -0.126748 1 Al py 8 -0.081867 1 Al py
13 0.049285 1 Al px
Vector 7 Occ=2.000000D+00 E=-1.427808D+00
MO Center= -8.7D-01, 1.9D-01, 8.3D-04, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.565264 2 O s 47 0.373934 2 O s
39 -0.186282 2 O s 38 -0.122451 2 O s
67 0.089579 3 H s 45 0.060241 2 O py
5 0.056804 1 Al s 68 0.056214 3 H s
4 -0.052219 1 Al s 13 -0.052379 1 Al px
Vector 8 Occ=2.000000D+00 E=-9.905055D-01
MO Center= -7.9D-01, 1.4D-01, 2.4D-04, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.286154 2 O px 5 0.267713 1 Al s
45 -0.230998 2 O py 48 0.205566 2 O px
40 0.192775 2 O px 68 -0.175389 3 H s
41 -0.159044 2 O py 67 -0.155741 3 H s
49 -0.152512 2 O py 4 -0.136690 1 Al s
Vector 9 Occ=2.000000D+00 E=-8.461662D-01
MO Center= -6.2D-01, 7.0D-02, -3.5D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.353165 1 Al s 45 0.305529 2 O py
49 0.270131 2 O py 44 0.217867 2 O px
41 0.210673 2 O py 43 -0.186564 2 O s
48 0.174151 2 O px 4 -0.150804 1 Al s
40 0.146315 2 O px 47 -0.120916 2 O s
Vector 10 Occ=2.000000D+00 E=-8.092261D-01
MO Center= -7.9D-01, 6.6D-02, -7.9D-04, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.428362 2 O pz 50 0.378722 2 O pz
42 0.291193 2 O pz 15 0.125992 1 Al pz
18 0.098170 1 Al pz 34 -0.083971 1 Al dxz
28 -0.067625 1 Al dxz 12 -0.058182 1 Al pz
63 0.049085 2 O dxz 9 -0.037901 1 Al pz
Vector 11 Occ=0.000000D+00 E=-7.698363D-01
MO Center= 8.1D-01, -2.0D-01, -1.2D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.719704 1 Al s 13 0.255799 1 Al px
4 -0.242776 1 Al s 44 -0.213660 2 O px
6 0.195901 1 Al s 48 -0.185586 2 O px
3 -0.165863 1 Al s 40 -0.143230 2 O px
16 0.122532 1 Al px 10 -0.109369 1 Al px
Vector 12 Occ=0.000000D+00 E=-5.761256D-01
MO Center= 8.0D-01, -9.5D-02, 3.8D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.621493 1 Al py 14 0.452124 1 Al py
11 -0.184400 1 Al py 33 0.128423 1 Al dxy
8 -0.121785 1 Al py 45 -0.102368 2 O py
68 -0.084723 3 H s 49 -0.084098 2 O py
41 -0.068802 2 O py 13 0.067458 1 Al px
Vector 13 Occ=0.000000D+00 E=-5.682378D-01
MO Center= 8.1D-01, -1.3D-01, -6.3D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.626132 1 Al pz 15 0.448071 1 Al pz
12 -0.182356 1 Al pz 34 0.162632 1 Al dxz
46 -0.154341 2 O pz 50 -0.151313 2 O pz
9 -0.120508 1 Al pz 42 -0.103953 2 O pz
28 0.076944 1 Al dxz 21 0.057467 1 Al pz
Vector 14 Occ=0.000000D+00 E=-4.757430D-01
MO Center= 6.2D-01, -7.4D-03, 1.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.672873 1 Al px 6 -0.445961 1 Al s
51 0.397737 2 O s 47 0.346543 2 O s
19 0.339477 1 Al px 13 0.288380 1 Al px
32 0.257381 1 Al dxx 5 -0.238901 1 Al s
43 0.229703 2 O s 69 -0.219031 3 H s
Vector 15 Occ=0.000000D+00 E=-3.593669D-01
MO Center= -9.3D-01, 9.7D-01, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.151891 3 H s 47 -0.570232 2 O s
68 0.422236 3 H s 6 -0.335451 1 Al s
19 0.336431 1 Al px 52 0.313917 2 O px
5 -0.304336 1 Al s 70 0.304973 3 H s
16 0.274632 1 Al px 49 -0.263780 2 O py
Vector 16 Occ=0.000000D+00 E=-3.032758D-01
MO Center= 1.2D+00, -2.3D-01, -7.6D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.066716 1 Al s 5 1.001659 1 Al s
51 -0.771806 2 O s 69 0.714836 3 H s
53 -0.364246 2 O py 35 0.332121 1 Al dyy
37 -0.307409 1 Al dzz 19 -0.176445 1 Al px
33 0.174430 1 Al dxy 4 -0.169557 1 Al s
Vector 17 Occ=0.000000D+00 E=-2.955253D-01
MO Center= 7.0D-01, -9.0D-02, 2.3D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.547318 1 Al dyz 30 0.313513 1 Al dyz
34 0.081507 1 Al dxz 50 -0.056908 2 O pz
54 0.047797 2 O pz 76 0.046904 3 H pz
65 0.033721 2 O dyz 25 0.031237 1 Al pz
15 -0.026249 1 Al pz
Vector 18 Occ=0.000000D+00 E=-2.941264D-01
MO Center= 7.0D-01, -1.8D-01, -1.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.772866 2 O s 35 -0.680399 1 Al dyy
37 0.646058 1 Al dzz 5 0.466953 1 Al s
22 -0.440542 1 Al s 6 -0.427921 1 Al s
69 -0.399698 3 H s 53 0.381102 2 O py
47 -0.207100 2 O s 23 -0.187210 1 Al px
Vector 19 Occ=0.000000D+00 E=-2.703854D-01
MO Center= 5.5D-01, 6.6D-02, 2.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.299625 1 Al dxy 51 -1.017313 2 O s
69 0.905119 3 H s 53 -0.855252 2 O py
22 0.597604 1 Al s 20 0.575424 1 Al py
70 -0.512665 3 H s 49 0.431554 2 O py
23 -0.378816 1 Al px 19 0.362596 1 Al px
Vector 20 Occ=0.000000D+00 E=-2.536652D-01
MO Center= 7.6D-02, -7.0D-02, -8.7D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.247202 1 Al dxz 54 -0.623417 2 O pz
25 -0.617677 1 Al pz 21 0.519044 1 Al pz
50 0.447070 2 O pz 28 0.245955 1 Al dxz
46 0.185166 2 O pz 42 0.142380 2 O pz
15 0.056419 1 Al pz
Vector 21 Occ=0.000000D+00 E=-2.443235D-01
MO Center= 7.8D-01, -1.3D-01, -2.2D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.678978 1 Al dxz 21 0.535900 1 Al pz
25 0.536794 1 Al pz 18 -0.418886 1 Al pz
15 -0.372979 1 Al pz 50 0.139155 2 O pz
36 -0.118592 1 Al dyz 28 0.114928 1 Al dxz
12 0.107386 1 Al pz 9 0.069454 1 Al pz
Vector 22 Occ=0.000000D+00 E=-2.427310D-01
MO Center= 5.6D-02, -3.4D-01, -4.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.690121 1 Al py 51 -0.586697 2 O s
23 0.564176 1 Al px 6 0.492506 1 Al s
19 -0.429389 1 Al px 47 0.357254 2 O s
14 -0.319305 1 Al py 17 -0.294942 1 Al py
20 0.273534 1 Al py 70 -0.265080 3 H s
Vector 23 Occ=0.000000D+00 E=-2.129594D-01
MO Center= 7.2D-01, -2.0D-01, -1.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.663924 1 Al px 22 -1.365045 1 Al s
6 1.163182 1 Al s 51 -0.801307 2 O s
24 -0.733607 1 Al py 70 0.699405 3 H s
69 0.616268 3 H s 16 -0.424076 1 Al px
19 -0.384000 1 Al px 68 0.269476 3 H s
Vector 24 Occ=0.000000D+00 E=-1.723724D-01
MO Center= -1.1D+00, 1.1D-01, -8.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.531011 3 H s 69 -1.153705 3 H s
19 1.137805 1 Al px 52 -1.044862 2 O px
22 -0.964671 1 Al s 51 0.962577 2 O s
5 0.762823 1 Al s 16 -0.631166 1 Al px
6 -0.587232 1 Al s 35 0.318519 1 Al dyy
Vector 25 Occ=0.000000D+00 E=-1.406755D-01
MO Center= -4.3D-01, 5.5D-02, -1.5D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.588121 2 O pz 34 1.251021 1 Al dxz
21 -0.971226 1 Al pz 18 -0.283382 1 Al pz
28 0.239465 1 Al dxz 36 -0.167064 1 Al dyz
50 -0.140405 2 O pz 15 0.097502 1 Al pz
76 0.096031 3 H pz 46 -0.068128 2 O pz
Vector 26 Occ=0.000000D+00 E=-1.312911D-01
MO Center= -9.0D-01, 4.9D-01, 5.2D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.173512 2 O s 47 -2.240257 2 O s
19 1.661777 1 Al px 70 -1.286041 3 H s
20 1.191905 1 Al py 23 -0.971246 1 Al px
24 -0.670445 1 Al py 33 -0.597305 1 Al dxy
52 0.558272 2 O px 6 -0.533378 1 Al s
Vector 27 Occ=0.000000D+00 E=-1.159634D-01
MO Center= 1.7D+00, -1.2D-01, 1.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.200841 1 Al s 23 -3.952061 1 Al px
19 3.483017 1 Al px 51 -2.559001 2 O s
52 -1.799943 2 O px 70 -1.609412 3 H s
16 -1.028804 1 Al px 22 -0.926184 1 Al s
5 -0.854292 1 Al s 69 0.598092 3 H s
Vector 28 Occ=0.000000D+00 E=-1.111967D-01
MO Center= -2.4D-01, 3.5D-02, -2.5D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.924566 1 Al s 51 -3.015604 2 O s
6 -2.771445 1 Al s 19 -2.322953 1 Al px
70 -2.252354 3 H s 20 2.029308 1 Al py
52 -1.893793 2 O px 5 1.620487 1 Al s
24 -1.267019 1 Al py 23 0.923194 1 Al px
Vector 29 Occ=0.000000D+00 E=-1.014873D-01
MO Center= 7.0D-01, -1.3D-01, -2.5D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.990550 1 Al pz 25 -6.251144 1 Al pz
18 -0.768068 1 Al pz 15 -0.321669 1 Al pz
54 -0.196234 2 O pz 34 -0.193878 1 Al dxz
20 -0.102581 1 Al py 24 0.091725 1 Al py
12 0.090095 1 Al pz 9 0.060862 1 Al pz
Vector 30 Occ=0.000000D+00 E=-9.863769D-02
MO Center= 7.2D-01, -1.4D-01, -4.0D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.497824 1 Al py 24 -6.190104 1 Al py
70 1.588987 3 H s 19 1.313479 1 Al px
22 -1.229229 1 Al s 51 1.044723 2 O s
17 -0.842755 1 Al py 52 0.719393 2 O px
69 -0.650663 3 H s 23 -0.569815 1 Al px
Vector 31 Occ=0.000000D+00 E=-7.022345D-02
MO Center= 4.0D-01, -3.1D-01, -3.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.367798 1 Al s 19 -8.783676 1 Al px
23 7.738069 1 Al px 22 -4.102945 1 Al s
51 -3.531986 2 O s 52 -2.375142 2 O px
24 -1.743891 1 Al py 70 1.732318 3 H s
20 1.650730 1 Al py 5 -1.621581 1 Al s
Vector 32 Occ=0.000000D+00 E=-5.123194D-02
MO Center= -7.8D-01, -7.5D-02, -2.8D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.758961 2 O s 69 -6.213331 3 H s
53 4.575643 2 O py 20 -2.621038 1 Al py
6 -2.137687 1 Al s 24 2.015059 1 Al py
23 -1.935992 1 Al px 22 1.757503 1 Al s
19 1.630015 1 Al px 70 -1.530857 3 H s
Vector 33 Occ=0.000000D+00 E= 8.147071D-02
MO Center= 5.4D-03, 1.3D-02, 2.0D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.181669 2 O s 6 -9.384173 1 Al s
16 5.057657 1 Al px 19 3.632879 1 Al px
52 3.102552 2 O px 32 -2.615707 1 Al dxx
69 -2.299239 3 H s 23 -2.173995 1 Al px
47 1.874105 2 O s 48 1.502126 2 O px
Vector 34 Occ=0.000000D+00 E= 1.250043D-01
MO Center= -1.4D+00, 1.0D+00, 1.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.210809 1 Al s 69 -5.015126 3 H s
19 -3.144710 1 Al px 23 2.858025 1 Al px
51 -2.406156 2 O s 70 2.337028 3 H s
52 -2.320550 2 O px 16 -2.246877 1 Al px
22 -2.156592 1 Al s 68 1.873534 3 H s
Vector 35 Occ=0.000000D+00 E= 2.373527D-01
MO Center= -4.4D-02, 1.4D-01, 1.9D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.274616 1 Al px 51 4.820515 2 O s
19 -3.591123 1 Al px 20 3.300179 1 Al py
23 3.072696 1 Al px 52 2.879592 2 O px
24 -2.673241 1 Al py 32 -2.221650 1 Al dxx
47 2.046517 2 O s 17 -1.774589 1 Al py
Vector 36 Occ=0.000000D+00 E= 2.614178D-01
MO Center= 1.5D+00, 3.9D-01, 9.1D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.120979 1 Al s 22 -3.446574 1 Al s
32 -3.069741 1 Al dxx 37 -2.908705 1 Al dzz
35 -2.883798 1 Al dyy 19 2.387018 1 Al px
20 1.979290 1 Al py 24 -1.582037 1 Al py
16 -1.520502 1 Al px 23 -1.396044 1 Al px
Vector 37 Occ=0.000000D+00 E= 2.626819D-01
MO Center= 7.5D-01, -1.3D-01, -6.0D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.302648 1 Al pz 25 -4.526997 1 Al pz
18 -3.357584 1 Al pz 15 1.866622 1 Al pz
12 -0.260839 1 Al pz 50 0.173500 2 O pz
9 -0.148853 1 Al pz 20 -0.091224 1 Al py
34 0.090013 1 Al dxz 24 0.065555 1 Al py
Vector 38 Occ=0.000000D+00 E= 2.629163D-01
MO Center= 3.6D-01, -9.1D-01, -1.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.966322 1 Al py 6 -4.039808 1 Al s
24 -3.470943 1 Al py 17 -2.675688 1 Al py
32 2.288612 1 Al dxx 16 -2.247301 1 Al px
19 1.683077 1 Al px 35 1.651859 1 Al dyy
37 1.623913 1 Al dzz 22 1.598136 1 Al s
Vector 39 Occ=0.000000D+00 E= 2.726095D-01
MO Center= -1.3D+00, 6.8D-01, 7.2D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.166243 3 H pz 54 -0.707632 2 O pz
34 -0.551967 1 Al dxz 50 -0.307970 2 O pz
21 0.284794 1 Al pz 18 0.195778 1 Al pz
30 -0.189353 1 Al dyz 65 0.189740 2 O dyz
46 -0.133677 2 O pz 15 0.090902 1 Al pz
Vector 40 Occ=0.000000D+00 E= 3.639837D-01
MO Center= -8.3D-01, 3.8D-01, 3.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.011698 1 Al s 19 -2.604932 1 Al px
52 -1.885398 2 O px 23 1.655055 1 Al px
49 -1.533076 2 O py 51 -1.498327 2 O s
68 1.355920 3 H s 47 -1.340043 2 O s
74 1.189433 3 H px 20 1.006277 1 Al py
Vector 41 Occ=0.000000D+00 E= 4.354087D-01
MO Center= -3.4D-01, 3.0D-01, 3.7D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.890138 2 O s 6 4.075667 1 Al s
49 2.837645 2 O py 19 -2.649537 1 Al px
51 -2.597758 2 O s 68 -2.435121 3 H s
23 2.162707 1 Al px 22 -1.446762 1 Al s
33 1.416893 1 Al dxy 75 1.352565 3 H py
Vector 42 Occ=0.000000D+00 E= 5.111637D-01
MO Center= -2.9D-01, -6.3D-02, -1.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.756910 2 O pz 34 1.293755 1 Al dxz
28 -0.830095 1 Al dxz 46 -0.700510 2 O pz
54 -0.512261 2 O pz 18 -0.345098 1 Al pz
30 0.254705 1 Al dyz 42 -0.229512 2 O pz
76 -0.228379 3 H pz 21 0.209453 1 Al pz
Vector 43 Occ=0.000000D+00 E= 5.278749D-01
MO Center= -9.8D-01, -2.9D-01, -6.5D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.920765 2 O s 51 -3.896097 2 O s
43 -2.576171 2 O s 64 -1.204466 2 O dyy
66 -1.172778 2 O dzz 61 -1.146998 2 O dxx
19 -1.112018 1 Al px 16 1.025440 1 Al px
69 0.963043 3 H s 32 -0.948968 1 Al dxx
Vector 44 Occ=0.000000D+00 E= 6.105349D-01
MO Center= 7.1D-01, -1.2D-01, -2.0D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.845346 1 Al dyz 36 -1.123878 1 Al dyz
28 0.477944 1 Al dxz 34 -0.468282 1 Al dxz
54 -0.153776 2 O pz 76 0.121485 3 H pz
63 -0.116871 2 O dxz 21 0.099534 1 Al pz
65 0.077200 2 O dyz 50 -0.065633 2 O pz
Vector 45 Occ=0.000000D+00 E= 6.165009D-01
MO Center= 6.4D-01, -1.4D-01, -6.5D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.225125 2 O s 47 1.163148 2 O s
29 0.968609 1 Al dyy 31 -0.894996 1 Al dzz
69 0.629205 3 H s 37 0.621648 1 Al dzz
6 0.585986 1 Al s 35 -0.550061 1 Al dyy
48 0.528548 2 O px 19 -0.512933 1 Al px
Vector 46 Occ=0.000000D+00 E= 6.541164D-01
MO Center= -1.1D-02, -6.8D-02, -1.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.513960 1 Al dxz 34 -1.175346 1 Al dxz
50 0.936421 2 O pz 54 -0.925084 2 O pz
21 0.646738 1 Al pz 63 -0.525195 2 O dxz
30 -0.433508 1 Al dyz 46 -0.406977 2 O pz
36 0.337783 1 Al dyz 25 -0.249595 1 Al pz
Vector 47 Occ=0.000000D+00 E= 6.786757D-01
MO Center= 9.8D-02, -1.3D-01, -1.7D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.347213 1 Al s 51 -5.012809 2 O s
16 -3.231395 1 Al px 48 -2.714725 2 O px
5 2.554269 1 Al s 47 -2.028011 2 O s
19 -1.668326 1 Al px 32 1.663341 1 Al dxx
35 -1.292937 1 Al dyy 37 -1.207155 1 Al dzz
Vector 48 Occ=0.000000D+00 E= 7.066593D-01
MO Center= -2.9D-01, -1.2D-01, -2.4D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.601283 2 O px 6 2.415164 1 Al s
19 -2.052779 1 Al px 47 2.037496 2 O s
68 1.524161 3 H s 53 1.398439 2 O py
49 -1.357444 2 O py 69 -1.362586 3 H s
5 -1.249995 1 Al s 23 1.226033 1 Al px
Vector 49 Occ=0.000000D+00 E= 7.379835D-01
MO Center= -2.2D-01, -1.9D-02, -7.6D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.187967 2 O s 6 -3.702719 1 Al s
47 -3.481573 2 O s 69 -2.397077 3 H s
19 2.352068 1 Al px 53 1.946540 2 O py
23 -1.788113 1 Al px 27 -1.291369 1 Al dxy
20 -1.262769 1 Al py 33 1.210770 1 Al dxy
Vector 50 Occ=0.000000D+00 E= 8.467268D-01
MO Center= -1.3D+00, 9.1D-01, 1.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.082195 3 H s 47 -2.119065 2 O s
75 -2.104839 3 H py 6 -1.521340 1 Al s
68 1.411204 3 H s 74 1.112930 3 H px
52 0.986031 2 O px 19 0.848690 1 Al px
49 -0.824200 2 O py 53 -0.822518 2 O py
Vector 51 Occ=0.000000D+00 E= 1.036389D+00
MO Center= -7.5D-01, 1.1D-01, -1.0D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.341128 2 O dxz 65 1.130553 2 O dyz
28 0.635412 1 Al dxz 50 0.453177 2 O pz
76 -0.329678 3 H pz 34 0.236055 1 Al dxz
18 -0.214943 1 Al pz 21 0.187757 1 Al pz
36 -0.171119 1 Al dyz 15 -0.153633 1 Al pz
Vector 52 Occ=0.000000D+00 E= 1.184066D+00
MO Center= -8.5D-01, 3.0D-01, 2.5D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.462024 2 O s 47 2.050123 2 O s
16 1.513991 1 Al px 48 1.429316 2 O px
62 1.336764 2 O dxy 69 -1.192178 3 H s
32 -1.156161 1 Al dxx 74 -0.901237 3 H px
66 -0.811517 2 O dzz 27 0.736218 1 Al dxy
Vector 53 Occ=0.000000D+00 E= 1.211670D+00
MO Center= -9.4D-01, 1.9D-01, 7.5D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.589443 2 O dyz 63 -1.196901 2 O dxz
76 -0.831425 3 H pz 28 -0.518381 1 Al dxz
50 0.384301 2 O pz 15 0.155958 1 Al pz
34 0.145762 1 Al dxz 18 -0.116880 1 Al pz
54 0.112734 2 O pz 36 -0.078217 1 Al dyz
Vector 54 Occ=0.000000D+00 E= 1.300200D+00
MO Center= 7.6D-01, -1.3D-01, -2.0D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.583605 1 Al s 6 8.263017 1 Al s
32 -4.384447 1 Al dxx 35 -4.200260 1 Al dyy
37 -4.195402 1 Al dzz 4 -3.143139 1 Al s
31 -2.943174 1 Al dzz 29 -2.922978 1 Al dyy
26 -2.596245 1 Al dxx 22 -2.269620 1 Al s
Vector 55 Occ=0.000000D+00 E= 1.695423D+00
MO Center= -9.9D-01, 1.5D-01, 3.2D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.865934 3 H s 47 -4.184809 2 O s
49 -3.949767 2 O py 48 2.888019 2 O px
75 -2.455361 3 H py 74 1.584830 3 H px
62 1.556358 2 O dxy 64 -1.530175 2 O dyy
69 -1.289795 3 H s 6 0.993649 1 Al s
Vector 56 Occ=0.000000D+00 E= 1.786850D+00
MO Center= -6.2D-01, 8.6D-02, -1.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.924159 2 O s 68 -2.578687 3 H s
5 -1.796029 1 Al s 66 -1.654878 2 O dzz
13 1.560417 1 Al px 49 1.493146 2 O py
51 -1.475960 2 O s 62 -1.432633 2 O dxy
43 -1.360551 2 O s 75 1.336356 3 H py
Vector 57 Occ=0.000000D+00 E= 2.063311D+00
MO Center= -1.2D+00, 6.9D-01, 7.3D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.155692 3 H s 69 -1.622947 3 H s
67 -1.434992 3 H s 47 1.418455 2 O s
6 1.354156 1 Al s 61 -1.159048 2 O dxx
19 -1.010574 1 Al px 70 0.945381 3 H s
23 0.918677 1 Al px 66 -0.761675 2 O dzz
Vector 58 Occ=0.000000D+00 E= 2.552268D+00
MO Center= -9.6D-01, 5.0D-02, -1.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.388637 2 O s 51 -2.678875 2 O s
64 -2.654671 2 O dyy 66 -2.389285 2 O dzz
61 -2.363229 2 O dxx 43 -1.247995 2 O s
69 1.162088 3 H s 19 -1.148866 1 Al px
16 1.080796 1 Al px 6 0.966202 1 Al s
Vector 59 Occ=0.000000D+00 E= 3.206826D+00
MO Center= -1.4D+00, 8.8D-01, 9.9D-03, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.240119 3 H pz 76 -0.748367 3 H pz
54 0.270887 2 O pz 65 -0.202548 2 O dyz
46 0.181082 2 O pz 63 0.175319 2 O dxz
42 -0.168503 2 O pz 34 0.154564 1 Al dxz
18 -0.088960 1 Al pz 36 0.080177 1 Al dyz
Vector 60 Occ=0.000000D+00 E= 3.324427D+00
MO Center= -1.4D+00, 8.5D-01, 9.4D-03, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.050015 1 Al s 71 -1.035461 3 H px
51 -0.873041 2 O s 5 0.743924 1 Al s
72 -0.709018 3 H py 52 -0.705128 2 O px
74 0.682199 3 H px 48 -0.539619 2 O px
75 0.541751 3 H py 19 -0.486771 1 Al px
Vector 61 Occ=0.000000D+00 E= 3.511690D+00
MO Center= -1.3D+00, 6.5D-01, 6.8D-03, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.703485 3 H s 47 -1.442521 2 O s
72 1.015452 3 H py 68 -0.882435 3 H s
64 0.821085 2 O dyy 62 -0.779665 2 O dxy
71 -0.702418 3 H px 53 -0.677405 2 O py
6 -0.651348 1 Al s 49 0.636788 2 O py
Vector 62 Occ=0.000000D+00 E= 4.350731D+00
MO Center= -9.4D-01, 6.6D-02, -1.1D-03, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.552231 2 O pz 42 -1.263098 2 O pz
50 -1.026628 2 O pz 54 0.345155 2 O pz
21 -0.211511 1 Al pz 73 -0.206894 3 H pz
76 0.177500 3 H pz 34 -0.166729 1 Al dxz
18 0.124620 1 Al pz 25 0.073971 1 Al pz
Vector 63 Occ=0.000000D+00 E= 4.459145D+00
MO Center= -9.2D-01, 8.1D-02, -8.5D-04, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.978085 2 O s 48 1.648392 2 O px
44 -1.460650 2 O px 16 1.238098 1 Al px
40 1.109732 2 O px 32 -1.042471 1 Al dxx
51 0.776093 2 O s 45 -0.766175 2 O py
41 0.601231 2 O py 19 -0.590473 1 Al px
Vector 64 Occ=0.000000D+00 E= 5.120146D+00
MO Center= -9.5D-01, 2.5D-01, 1.6D-03, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.591181 2 O py 68 -1.373274 3 H s
41 -1.019748 2 O py 62 -1.019725 2 O dxy
44 -0.901934 2 O px 5 0.874384 1 Al s
64 0.803873 2 O dyy 72 0.790688 3 H py
47 0.643774 2 O s 3 -0.623675 1 Al s
Vector 65 Occ=0.000000D+00 E= 5.590848D+00
MO Center= 6.4D-01, -1.0D-01, -1.0D-04, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.710703 1 Al s 6 3.199184 1 Al s
3 -2.551997 1 Al s 26 -2.089654 1 Al dxx
29 -1.996127 1 Al dyy 31 -1.999260 1 Al dzz
35 -1.758122 1 Al dyy 37 -1.760827 1 Al dzz
32 -1.713402 1 Al dxx 4 1.453692 1 Al s
Vector 66 Occ=0.000000D+00 E= 6.103208D+00
MO Center= -9.2D-01, 6.3D-02, -1.1D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.487470 2 O dxz 59 1.276517 2 O dyz
63 -0.752129 2 O dxz 65 -0.651493 2 O dyz
34 -0.170947 1 Al dxz 50 -0.138879 2 O pz
18 0.121837 1 Al pz 76 0.102494 3 H pz
21 -0.092676 1 Al pz 25 0.077016 1 Al pz
Vector 67 Occ=0.000000D+00 E= 6.158317D+00
MO Center= -9.1D-01, 7.0D-02, -9.9D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.303277 2 O dxy 51 -0.853264 2 O s
60 -0.819839 2 O dzz 62 -0.714726 2 O dxy
47 -0.624409 2 O s 58 0.604184 2 O dyy
6 0.552480 1 Al s 66 0.507011 2 O dzz
5 0.496325 1 Al s 16 -0.405179 1 Al px
Vector 68 Occ=0.000000D+00 E= 6.202197D+00
MO Center= -9.2D-01, 5.6D-02, -1.2D-03, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.505850 2 O dyz 57 -1.290559 2 O dxz
65 -0.880778 2 O dyz 63 0.751376 2 O dxz
76 0.218585 3 H pz 28 0.101176 1 Al dxz
34 0.078912 1 Al dxz 21 0.077359 1 Al pz
50 -0.075946 2 O pz 25 -0.059927 1 Al pz
Vector 69 Occ=0.000000D+00 E= 6.538655D+00
MO Center= -9.1D-01, 5.4D-02, -1.2D-03, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.204019 2 O s 55 -1.091691 2 O dxx
5 -0.823930 1 Al s 56 0.788590 2 O dxy
48 0.781714 2 O px 66 -0.780511 2 O dzz
64 -0.674431 2 O dyy 13 0.653312 1 Al px
60 0.638820 2 O dzz 61 0.607304 2 O dxx
Vector 70 Occ=0.000000D+00 E= 6.662260D+00
MO Center= -9.3D-01, 7.4D-02, -9.7D-04, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.182922 3 H s 47 2.013216 2 O s
49 1.456623 2 O py 56 1.308978 2 O dxy
62 -1.149609 2 O dxy 48 -1.072149 2 O px
75 0.984487 3 H py 58 -0.931531 2 O dyy
64 0.742595 2 O dyy 74 -0.548797 3 H px
Vector 71 Occ=0.000000D+00 E= 7.124216D+00
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.285604 1 Al pz 21 -1.194722 1 Al pz
9 -1.151693 1 Al pz 15 -0.945966 1 Al pz
18 0.834613 1 Al pz 25 0.836040 1 Al pz
63 0.154769 2 O dxz 57 -0.131593 2 O dxz
65 -0.036724 2 O dyz 59 0.031759 2 O dyz
Vector 72 Occ=0.000000D+00 E= 7.135922D+00
MO Center= 7.1D-01, -1.2D-01, -2.4D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.269336 1 Al py 20 -1.165024 1 Al py
8 -1.134813 1 Al py 14 -0.946821 1 Al py
17 0.838836 1 Al py 24 0.816718 1 Al py
62 0.253195 2 O dxy 16 0.217912 1 Al px
56 -0.209992 2 O dxy 10 0.200041 1 Al px
Vector 73 Occ=0.000000D+00 E= 7.357274D+00
MO Center= 7.2D-01, -1.2D-01, -2.2D-04, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -1.354280 1 Al px 10 1.329618 1 Al px
7 -1.140552 1 Al px 19 -1.019231 1 Al px
16 0.954354 1 Al px 23 0.738517 1 Al px
5 0.678620 1 Al s 47 -0.585773 2 O s
48 -0.403276 2 O px 51 0.348081 2 O s
Vector 74 Occ=0.000000D+00 E= 1.691683D+01
MO Center= -9.3D-01, 5.2D-02, -1.3D-03, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.884492 2 O s 47 5.432720 2 O s
55 -3.300851 2 O dxx 60 -3.311274 2 O dzz
58 -3.291169 2 O dyy 61 -2.592488 2 O dxx
64 -2.595018 2 O dyy 66 -2.571657 2 O dzz
39 -1.982365 2 O s 51 -1.593341 2 O s
Vector 75 Occ=0.000000D+00 E= 6.556180D+01
MO Center= -9.3D-01, 5.2D-02, -1.3D-03, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.398958 2 O s 47 5.299843 2 O s
39 -4.294301 2 O s 38 2.702235 2 O s
64 -2.315120 2 O dyy 55 -2.301978 2 O dxx
60 -2.308663 2 O dzz 58 -2.294021 2 O dyy
61 -2.299560 2 O dxx 66 -2.272481 2 O dzz
Vector 76 Occ=0.000000D+00 E= 1.213656D+02
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.879356 1 Al s 1 -1.562662 1 Al s
3 -1.398210 1 Al s 5 0.927740 1 Al s
4 0.673412 1 Al s 6 0.615703 1 Al s
26 -0.445256 1 Al dxx 29 -0.428260 1 Al dyy
31 -0.428353 1 Al dzz 32 -0.356418 1 Al dxx
center of mass
--------------
x = 0.14192475 y = -0.06344208 z = -0.00061697
moments of inertia (a.u.)
------------------
4.644942160016 16.180944297741 0.003395763637
16.180944297741 105.654263693521 -0.032330490132
0.003395763637 -0.032330490132 110.298271435605
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -10.000000 -10.000000 22.000000
1 1 0 0 2.541296 0.710433 0.710433 1.120430
1 0 1 0 -0.005153 0.200607 0.200607 -0.406366
1 0 0 1 0.005558 0.004521 0.004521 -0.003483
2 2 0 0 1.067638 -27.416113 -27.416113 55.899865
2 1 1 0 -3.511487 3.475509 3.475509 -10.462505
2 1 0 1 -0.032136 -0.001210 -0.001210 -0.029717
2 0 2 0 -5.374054 -4.646712 -4.646712 3.919369
2 0 1 1 0.026307 -0.004026 -0.004026 0.034359
2 0 0 2 -7.695382 -3.847910 -3.847910 0.000439
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 20
Alpha electrons : 10
Beta electrons : 10
Charge : 2
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 76
number of shells: 32
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Al 1.25 88 12.0 590
O 0.60 49 10.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 182
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 1.367538 -0.235741 -0.000430 0.000015 -0.000016 -0.000000
2 O -1.748281 0.112343 -0.002226 -0.000012 0.000051 0.000001
3 H -2.671309 1.759528 0.019915 -0.000004 -0.000035 -0.000001
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.00 | 1.64 |
----------------------------------------
| WALL | 0.00 | 1.98 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -317.14570068 -6.4D-08 0.00003 0.00002 0.00016 0.00030 44.1
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.65908 0.00002
2 Stretch 2 3 0.99925 -0.00003
3 Bend 1 2 3 125.63588 0.00002
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -317.14570068 -6.4D-08 0.00003 0.00002 0.00016 0.00030 44.1
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.65908 0.00002
2 Stretch 2 3 0.99925 -0.00003
3 Bend 1 2 3 125.63588 0.00002
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Al 13.0000 0.72366983 -0.12474893 -0.00022764
2 O 8.0000 -0.92515074 0.05944924 -0.00117784
3 H 1.0000 -1.41359590 0.93110242 0.01053866
Atomic Mass
-----------
Al 26.981540
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 40.2940784873
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.1204297186 -0.4063661753 -0.0034833653
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 1.65908 -0.17431
2 Stretch 2 3 0.99925 0.00577
3 Bend 1 2 3 125.63588 20.98392
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 Al | 3.13520 | 1.65908
3 H | 2 O | 1.88830 | 0.99925
------------------------------------------------------------------------------
number of included internuclear distances: 2
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 Al | 2 O | 3 H | 125.64
------------------------------------------------------------------------------
number of included internuclear angles: 1
==============================================================================
Task times cpu: 41.3s wall: 44.0s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Al 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 20
Alpha electrons : 10
Beta electrons : 10
Charge : 2
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 76
number of shells: 32
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Al 1.25 88 12.0 590
O 0.60 49 10.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 182
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Time after variat. SCF: 44.1
Time prior to 1st pass: 44.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62255786
Stack Space remaining (MW): 62.26 62258668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -317.1457006801 -3.57D+02 4.00D-06 5.81D-09 44.4
d= 0,ls=0.0,diis 2 -317.1457006602 1.99D-08 3.43D-06 1.68D-07 44.7
Total DFT energy = -317.145700660208
One electron energy = -508.018960486058
Coulomb energy = 177.421466982249
Exchange-Corr. energy = -26.842285643717
Nuclear repulsion energy = 40.294078487318
Numeric. integr. density = 19.999999225818
Total iterative time = 0.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-5.610452D+01
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 5.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.644162 1 Al s 1 0.419332 1 Al s
Vector 2 Occ=2.000000D+00 E=-1.931051D+01
MO Center= -9.3D-01, 6.0D-02, -1.2D-03, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.553220 2 O s 39 0.462208 2 O s
47 0.033314 2 O s
Vector 3 Occ=2.000000D+00 E=-4.647856D+00
MO Center= 7.3D-01, -1.3D-01, -2.6D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.555611 1 Al s 4 0.557822 1 Al s
2 -0.294432 1 Al s 1 -0.114842 1 Al s
Vector 4 Occ=2.000000D+00 E=-3.251393D+00
MO Center= 7.2D-01, -1.2D-01, -2.1D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.661696 1 Al py 8 0.426541 1 Al py
10 0.127103 1 Al px 7 0.081876 1 Al px
14 0.048559 1 Al py
Vector 5 Occ=2.000000D+00 E=-3.250091D+00
MO Center= 7.2D-01, -1.3D-01, -2.3D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.673757 1 Al pz 9 0.434428 1 Al pz
15 0.049251 1 Al pz
Vector 6 Occ=2.000000D+00 E=-3.246954D+00
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.660570 1 Al px 7 0.426517 1 Al px
11 -0.126748 1 Al py 8 -0.081867 1 Al py
13 0.049285 1 Al px
Vector 7 Occ=2.000000D+00 E=-1.427803D+00
MO Center= -8.7D-01, 1.9D-01, 8.3D-04, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.565263 2 O s 47 0.373934 2 O s
39 -0.186282 2 O s 38 -0.122451 2 O s
67 0.089580 3 H s 45 0.060242 2 O py
5 0.056804 1 Al s 68 0.056215 3 H s
4 -0.052219 1 Al s 13 -0.052379 1 Al px
Vector 8 Occ=2.000000D+00 E=-9.905019D-01
MO Center= -7.9D-01, 1.4D-01, 2.4D-04, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.286152 2 O px 5 0.267718 1 Al s
45 -0.230996 2 O py 48 0.205565 2 O px
40 0.192774 2 O px 68 -0.175390 3 H s
41 -0.159043 2 O py 67 -0.155741 3 H s
49 -0.152511 2 O py 4 -0.136692 1 Al s
Vector 9 Occ=2.000000D+00 E=-8.461627D-01
MO Center= -6.2D-01, 7.0D-02, -3.5D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.353178 1 Al s 45 0.305527 2 O py
49 0.270130 2 O py 44 0.217862 2 O px
41 0.210671 2 O py 43 -0.186565 2 O s
48 0.174147 2 O px 4 -0.150808 1 Al s
40 0.146311 2 O px 47 -0.120919 2 O s
Vector 10 Occ=2.000000D+00 E=-8.092220D-01
MO Center= -7.9D-01, 6.6D-02, -7.9D-04, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.428361 2 O pz 50 0.378722 2 O pz
42 0.291192 2 O pz 15 0.125993 1 Al pz
18 0.098172 1 Al pz 34 -0.083972 1 Al dxz
28 -0.067625 1 Al dxz 12 -0.058183 1 Al pz
63 0.049084 2 O dxz 9 -0.037901 1 Al pz
Vector 11 Occ=0.000000D+00 E=-7.698355D-01
MO Center= 8.1D-01, -2.0D-01, -1.2D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.719694 1 Al s 13 0.255801 1 Al px
4 -0.242772 1 Al s 44 -0.213664 2 O px
6 0.195898 1 Al s 48 -0.185590 2 O px
3 -0.165861 1 Al s 40 -0.143233 2 O px
16 0.122533 1 Al px 10 -0.109370 1 Al px
Vector 12 Occ=0.000000D+00 E=-5.761253D-01
MO Center= 8.0D-01, -9.5D-02, 3.8D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 0.621492 1 Al py 14 0.452124 1 Al py
11 -0.184400 1 Al py 33 0.128426 1 Al dxy
8 -0.121785 1 Al py 45 -0.102368 2 O py
68 -0.084723 3 H s 49 -0.084098 2 O py
41 -0.068803 2 O py 13 0.067459 1 Al px
Vector 13 Occ=0.000000D+00 E=-5.682373D-01
MO Center= 8.1D-01, -1.3D-01, -6.3D-05, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.626131 1 Al pz 15 0.448070 1 Al pz
12 -0.182356 1 Al pz 34 0.162636 1 Al dxz
46 -0.154342 2 O pz 50 -0.151314 2 O pz
9 -0.120508 1 Al pz 42 -0.103953 2 O pz
28 0.076946 1 Al dxz 21 0.057467 1 Al pz
Vector 14 Occ=0.000000D+00 E=-4.757422D-01
MO Center= 6.2D-01, -7.4D-03, 1.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.672871 1 Al px 6 -0.445964 1 Al s
51 0.397740 2 O s 47 0.346540 2 O s
19 0.339481 1 Al px 13 0.288379 1 Al px
32 0.257384 1 Al dxx 5 -0.238901 1 Al s
43 0.229702 2 O s 69 -0.219030 3 H s
Vector 15 Occ=0.000000D+00 E=-3.593658D-01
MO Center= -9.3D-01, 9.7D-01, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.151894 3 H s 47 -0.570234 2 O s
68 0.422233 3 H s 6 -0.335451 1 Al s
19 0.336434 1 Al px 52 0.313918 2 O px
5 -0.304338 1 Al s 70 0.304976 3 H s
16 0.274629 1 Al px 49 -0.263779 2 O py
Vector 16 Occ=0.000000D+00 E=-3.032756D-01
MO Center= 1.2D+00, -2.3D-01, -7.6D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -1.066722 1 Al s 5 1.001662 1 Al s
51 -0.771790 2 O s 69 0.714829 3 H s
53 -0.364240 2 O py 35 0.332113 1 Al dyy
37 -0.307402 1 Al dzz 19 -0.176446 1 Al px
33 0.174429 1 Al dxy 4 -0.169558 1 Al s
Vector 17 Occ=0.000000D+00 E=-2.955250D-01
MO Center= 7.0D-01, -9.0D-02, 2.3D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.547318 1 Al dyz 30 0.313513 1 Al dyz
34 0.081508 1 Al dxz 50 -0.056908 2 O pz
54 0.047796 2 O pz 76 0.046903 3 H pz
65 0.033721 2 O dyz 25 0.031237 1 Al pz
15 -0.026249 1 Al pz
Vector 18 Occ=0.000000D+00 E=-2.941261D-01
MO Center= 7.0D-01, -1.8D-01, -1.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.772873 2 O s 35 -0.680404 1 Al dyy
37 0.646061 1 Al dzz 5 0.466939 1 Al s
22 -0.440528 1 Al s 6 -0.427921 1 Al s
69 -0.399701 3 H s 53 0.381104 2 O py
47 -0.207103 2 O s 23 -0.187212 1 Al px
Vector 19 Occ=0.000000D+00 E=-2.703847D-01
MO Center= 5.5D-01, 6.6D-02, 2.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.299626 1 Al dxy 51 -1.017321 2 O s
69 0.905125 3 H s 53 -0.855253 2 O py
22 0.597602 1 Al s 20 0.575424 1 Al py
70 -0.512670 3 H s 49 0.431556 2 O py
23 -0.378815 1 Al px 19 0.362597 1 Al px
Vector 20 Occ=0.000000D+00 E=-2.536643D-01
MO Center= 7.6D-02, -7.0D-02, -8.7D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.247188 1 Al dxz 54 -0.623415 2 O pz
25 -0.617692 1 Al pz 21 0.519032 1 Al pz
50 0.447069 2 O pz 28 0.245953 1 Al dxz
46 0.185165 2 O pz 42 0.142379 2 O pz
15 0.056428 1 Al pz
Vector 21 Occ=0.000000D+00 E=-2.443231D-01
MO Center= 7.8D-01, -1.3D-01, -2.2D-04, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.679006 1 Al dxz 21 0.535913 1 Al pz
25 0.536782 1 Al pz 18 -0.418885 1 Al pz
15 -0.372978 1 Al pz 50 0.139167 2 O pz
36 -0.118592 1 Al dyz 28 0.114932 1 Al dxz
12 0.107386 1 Al pz 9 0.069454 1 Al pz
Vector 22 Occ=0.000000D+00 E=-2.427306D-01
MO Center= 5.6D-02, -3.4D-01, -4.9D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.690127 1 Al py 51 -0.586686 2 O s
23 0.564170 1 Al px 6 0.492498 1 Al s
19 -0.429386 1 Al px 47 0.357252 2 O s
14 -0.319306 1 Al py 17 -0.294942 1 Al py
20 0.273533 1 Al py 70 -0.265081 3 H s
Vector 23 Occ=0.000000D+00 E=-2.129591D-01
MO Center= 7.2D-01, -2.0D-01, -1.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.663940 1 Al px 22 -1.365061 1 Al s
6 1.163184 1 Al s 51 -0.801296 2 O s
24 -0.733606 1 Al py 70 0.699417 3 H s
69 0.616264 3 H s 16 -0.424072 1 Al px
19 -0.384007 1 Al px 68 0.269476 3 H s
Vector 24 Occ=0.000000D+00 E=-1.723719D-01
MO Center= -1.1D+00, 1.1D-01, -8.3D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.531013 3 H s 69 -1.153708 3 H s
19 1.137810 1 Al px 52 -1.044861 2 O px
22 -0.964664 1 Al s 51 0.962577 2 O s
5 0.762824 1 Al s 16 -0.631164 1 Al px
6 -0.587245 1 Al s 35 0.318521 1 Al dyy
Vector 25 Occ=0.000000D+00 E=-1.406749D-01
MO Center= -4.3D-01, 5.5D-02, -1.5D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.588123 2 O pz 34 1.251021 1 Al dxz
21 -0.971241 1 Al pz 18 -0.283382 1 Al pz
28 0.239465 1 Al dxz 36 -0.167064 1 Al dyz
50 -0.140407 2 O pz 15 0.097502 1 Al pz
76 0.096031 3 H pz 46 -0.068128 2 O pz
Vector 26 Occ=0.000000D+00 E=-1.312905D-01
MO Center= -9.0D-01, 4.9D-01, 5.2D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.173472 2 O s 47 -2.240254 2 O s
19 1.661799 1 Al px 70 -1.286062 3 H s
20 1.191937 1 Al py 23 -0.971278 1 Al px
24 -0.670469 1 Al py 33 -0.597310 1 Al dxy
52 0.558237 2 O px 6 -0.533320 1 Al s
Vector 27 Occ=0.000000D+00 E=-1.159632D-01
MO Center= 1.7D+00, -1.2D-01, 1.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.200994 1 Al s 23 -3.952131 1 Al px
19 3.483173 1 Al px 51 -2.558851 2 O s
52 -1.799821 2 O px 70 -1.609253 3 H s
16 -1.028766 1 Al px 22 -0.926421 1 Al s
5 -0.854385 1 Al s 69 0.598070 3 H s
Vector 28 Occ=0.000000D+00 E=-1.111964D-01
MO Center= -2.4D-01, 3.5D-02, -2.5D-05, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 3.924502 1 Al s 51 -3.015789 2 O s
6 -2.771116 1 Al s 19 -2.322731 1 Al px
70 -2.252439 3 H s 20 2.029355 1 Al py
52 -1.893906 2 O px 5 1.620435 1 Al s
24 -1.267042 1 Al py 23 0.922945 1 Al px
Vector 29 Occ=0.000000D+00 E=-1.014873D-01
MO Center= 7.0D-01, -1.3D-01, -2.5D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.990548 1 Al pz 25 -6.251144 1 Al pz
18 -0.768069 1 Al pz 15 -0.321669 1 Al pz
54 -0.196230 2 O pz 34 -0.193875 1 Al dxz
20 -0.102581 1 Al py 24 0.091725 1 Al py
12 0.090095 1 Al pz 9 0.060862 1 Al pz
Vector 30 Occ=0.000000D+00 E=-9.863756D-02
MO Center= 7.2D-01, -1.4D-01, -4.0D-04, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.497818 1 Al py 24 -6.190104 1 Al py
70 1.589021 3 H s 19 1.313453 1 Al px
22 -1.229261 1 Al s 51 1.044724 2 O s
17 -0.842755 1 Al py 52 0.719415 2 O px
69 -0.650656 3 H s 23 -0.569780 1 Al px
Vector 31 Occ=0.000000D+00 E=-7.022301D-02
MO Center= 4.0D-01, -3.1D-01, -3.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 9.367842 1 Al s 19 -8.783690 1 Al px
23 7.738072 1 Al px 22 -4.102948 1 Al s
51 -3.532037 2 O s 52 -2.375159 2 O px
24 -1.743883 1 Al py 70 1.732315 3 H s
20 1.650724 1 Al py 5 -1.621583 1 Al s
Vector 32 Occ=0.000000D+00 E=-5.123140D-02
MO Center= -7.8D-01, -7.5D-02, -2.8D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 6.758970 2 O s 69 -6.213337 3 H s
53 4.575645 2 O py 20 -2.621017 1 Al py
6 -2.137689 1 Al s 24 2.015040 1 Al py
23 -1.935988 1 Al px 22 1.757498 1 Al s
19 1.630014 1 Al px 70 -1.530852 3 H s
Vector 33 Occ=0.000000D+00 E= 8.147164D-02
MO Center= 5.4D-03, 1.3D-02, 2.0D-04, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 11.181668 2 O s 6 -9.384161 1 Al s
16 5.057681 1 Al px 19 3.632847 1 Al px
52 3.102557 2 O px 32 -2.615719 1 Al dxx
69 -2.299229 3 H s 23 -2.173972 1 Al px
47 1.874125 2 O s 48 1.502135 2 O px
Vector 34 Occ=0.000000D+00 E= 1.250049D-01
MO Center= -1.4D+00, 1.0D+00, 1.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.210785 1 Al s 69 -5.015128 3 H s
19 -3.144693 1 Al px 23 2.858011 1 Al px
51 -2.406136 2 O s 70 2.337023 3 H s
52 -2.320544 2 O px 16 -2.246871 1 Al px
22 -2.156584 1 Al s 68 1.873536 3 H s
Vector 35 Occ=0.000000D+00 E= 2.373534D-01
MO Center= -4.4D-02, 1.4D-01, 1.9D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.274591 1 Al px 51 4.820467 2 O s
19 -3.591141 1 Al px 20 3.300220 1 Al py
23 3.072702 1 Al px 52 2.879567 2 O px
24 -2.673266 1 Al py 32 -2.221579 1 Al dxx
47 2.046506 2 O s 17 -1.774610 1 Al py
Vector 36 Occ=0.000000D+00 E= 2.614177D-01
MO Center= 1.5D+00, 3.9D-01, 9.1D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.120883 1 Al s 22 -3.446556 1 Al s
32 -3.069722 1 Al dxx 37 -2.908680 1 Al dzz
35 -2.883772 1 Al dyy 19 2.387011 1 Al px
20 1.979435 1 Al py 24 -1.582143 1 Al py
16 -1.520483 1 Al px 23 -1.396036 1 Al px
Vector 37 Occ=0.000000D+00 E= 2.626821D-01
MO Center= 7.5D-01, -1.3D-01, -6.0D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.302649 1 Al pz 25 -4.526997 1 Al pz
18 -3.357583 1 Al pz 15 1.866622 1 Al pz
12 -0.260839 1 Al pz 50 0.173498 2 O pz
9 -0.148853 1 Al pz 20 -0.091226 1 Al py
34 0.090007 1 Al dxz 24 0.065556 1 Al py
Vector 38 Occ=0.000000D+00 E= 2.629167D-01
MO Center= 3.6D-01, -9.1D-01, -1.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.966240 1 Al py 6 -4.040017 1 Al s
24 -3.470877 1 Al py 17 -2.675648 1 Al py
32 2.288701 1 Al dxx 16 -2.247327 1 Al px
19 1.683070 1 Al px 35 1.651932 1 Al dyy
37 1.623987 1 Al dzz 22 1.598226 1 Al s
Vector 39 Occ=0.000000D+00 E= 2.726105D-01
MO Center= -1.3D+00, 6.8D-01, 7.2D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.166244 3 H pz 54 -0.707631 2 O pz
34 -0.551968 1 Al dxz 50 -0.307973 2 O pz
21 0.284770 1 Al pz 18 0.195792 1 Al pz
30 -0.189353 1 Al dyz 65 0.189739 2 O dyz
46 -0.133677 2 O pz 15 0.090895 1 Al pz
Vector 40 Occ=0.000000D+00 E= 3.639845D-01
MO Center= -8.3D-01, 3.8D-01, 3.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.011726 1 Al s 19 -2.604944 1 Al px
52 -1.885402 2 O px 23 1.655065 1 Al px
49 -1.533069 2 O py 51 -1.498351 2 O s
68 1.355915 3 H s 47 -1.340044 2 O s
74 1.189435 3 H px 20 1.006265 1 Al py
Vector 41 Occ=0.000000D+00 E= 4.354104D-01
MO Center= -3.4D-01, 3.0D-01, 3.7D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 4.890156 2 O s 6 4.075662 1 Al s
49 2.837648 2 O py 19 -2.649533 1 Al px
51 -2.597773 2 O s 68 -2.435128 3 H s
23 2.162703 1 Al px 22 -1.446758 1 Al s
33 1.416893 1 Al dxy 75 1.352569 3 H py
Vector 42 Occ=0.000000D+00 E= 5.111658D-01
MO Center= -2.9D-01, -6.3D-02, -1.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.756904 2 O pz 34 1.293760 1 Al dxz
28 -0.830104 1 Al dxz 46 -0.700509 2 O pz
54 -0.512255 2 O pz 18 -0.345100 1 Al pz
30 0.254708 1 Al dyz 42 -0.229512 2 O pz
76 -0.228377 3 H pz 21 0.209454 1 Al pz
Vector 43 Occ=0.000000D+00 E= 5.278766D-01
MO Center= -9.8D-01, -2.9D-01, -6.5D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.920748 2 O s 51 -3.896087 2 O s
43 -2.576169 2 O s 64 -1.204466 2 O dyy
66 -1.172777 2 O dzz 61 -1.146997 2 O dxx
19 -1.112011 1 Al px 16 1.025441 1 Al px
69 0.963050 3 H s 32 -0.948966 1 Al dxx
Vector 44 Occ=0.000000D+00 E= 6.105350D-01
MO Center= 7.1D-01, -1.2D-01, -2.0D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.845347 1 Al dyz 36 -1.123878 1 Al dyz
28 0.477941 1 Al dxz 34 -0.468280 1 Al dxz
54 -0.153775 2 O pz 76 0.121486 3 H pz
63 -0.116869 2 O dxz 21 0.099531 1 Al pz
65 0.077200 2 O dyz 50 -0.065635 2 O pz
Vector 45 Occ=0.000000D+00 E= 6.165012D-01
MO Center= 6.4D-01, -1.4D-01, -6.5D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 -1.225152 2 O s 47 1.163153 2 O s
29 0.968608 1 Al dyy 31 -0.894997 1 Al dzz
69 0.629216 3 H s 37 0.621648 1 Al dzz
6 0.585992 1 Al s 35 -0.550063 1 Al dyy
48 0.528534 2 O px 19 -0.512933 1 Al px
Vector 46 Occ=0.000000D+00 E= 6.541176D-01
MO Center= -1.1D-02, -6.8D-02, -1.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.513957 1 Al dxz 34 -1.175340 1 Al dxz
50 0.936431 2 O pz 54 -0.925086 2 O pz
21 0.646734 1 Al pz 63 -0.525192 2 O dxz
30 -0.433503 1 Al dyz 46 -0.406982 2 O pz
36 0.337779 1 Al dyz 25 -0.249591 1 Al pz
Vector 47 Occ=0.000000D+00 E= 6.786775D-01
MO Center= 9.8D-02, -1.3D-01, -1.7D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.347248 1 Al s 51 -5.012816 2 O s
16 -3.231382 1 Al px 48 -2.714686 2 O px
5 2.554249 1 Al s 47 -2.027974 2 O s
19 -1.668347 1 Al px 32 1.663326 1 Al dxx
35 -1.292939 1 Al dyy 37 -1.207164 1 Al dzz
Vector 48 Occ=0.000000D+00 E= 7.066606D-01
MO Center= -2.9D-01, -1.2D-01, -2.4D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 2.601309 2 O px 6 2.415046 1 Al s
19 -2.052727 1 Al px 47 2.037486 2 O s
68 1.524178 3 H s 53 1.398455 2 O py
49 -1.357464 2 O py 69 -1.362599 3 H s
5 -1.250022 1 Al s 23 1.225995 1 Al px
Vector 49 Occ=0.000000D+00 E= 7.379850D-01
MO Center= -2.2D-01, -1.9D-02, -7.6D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.187940 2 O s 6 -3.702716 1 Al s
47 -3.481610 2 O s 69 -2.397059 3 H s
19 2.352081 1 Al px 53 1.946524 2 O py
23 -1.788120 1 Al px 27 -1.291357 1 Al dxy
20 -1.262758 1 Al py 33 1.210755 1 Al dxy
Vector 50 Occ=0.000000D+00 E= 8.467281D-01
MO Center= -1.3D+00, 9.1D-01, 1.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.082194 3 H s 47 -2.119083 2 O s
75 -2.104837 3 H py 6 -1.521337 1 Al s
68 1.411204 3 H s 74 1.112933 3 H px
52 0.986030 2 O px 19 0.848693 1 Al px
49 -0.824198 2 O py 53 -0.822519 2 O py
Vector 51 Occ=0.000000D+00 E= 1.036392D+00
MO Center= -7.5D-01, 1.1D-01, -1.0D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.341129 2 O dxz 65 1.130552 2 O dyz
28 0.635409 1 Al dxz 50 0.453176 2 O pz
76 -0.329677 3 H pz 34 0.236057 1 Al dxz
18 -0.214943 1 Al pz 21 0.187755 1 Al pz
36 -0.171119 1 Al dyz 15 -0.153633 1 Al pz
Vector 52 Occ=0.000000D+00 E= 1.184069D+00
MO Center= -8.5D-01, 3.0D-01, 2.5D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.462023 2 O s 47 2.050120 2 O s
16 1.513990 1 Al px 48 1.429316 2 O px
62 1.336765 2 O dxy 69 -1.192178 3 H s
32 -1.156164 1 Al dxx 74 -0.901234 3 H px
66 -0.811519 2 O dzz 27 0.736215 1 Al dxy
Vector 53 Occ=0.000000D+00 E= 1.211673D+00
MO Center= -9.4D-01, 1.9D-01, 7.5D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.589444 2 O dyz 63 -1.196901 2 O dxz
76 -0.831424 3 H pz 28 -0.518379 1 Al dxz
50 0.384301 2 O pz 15 0.155957 1 Al pz
34 0.145761 1 Al dxz 18 -0.116880 1 Al pz
54 0.112734 2 O pz 36 -0.078217 1 Al dyz
Vector 54 Occ=0.000000D+00 E= 1.300201D+00
MO Center= 7.6D-01, -1.3D-01, -2.0D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.583605 1 Al s 6 8.263018 1 Al s
32 -4.384447 1 Al dxx 35 -4.200260 1 Al dyy
37 -4.195402 1 Al dzz 4 -3.143139 1 Al s
31 -2.943174 1 Al dzz 29 -2.922978 1 Al dyy
26 -2.596245 1 Al dxx 22 -2.269620 1 Al s
Vector 55 Occ=0.000000D+00 E= 1.695425D+00
MO Center= -9.9D-01, 1.5D-01, 3.2D-05, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.865933 3 H s 47 -4.184797 2 O s
49 -3.949763 2 O py 48 2.888017 2 O px
75 -2.455358 3 H py 74 1.584829 3 H px
62 1.556353 2 O dxy 64 -1.530176 2 O dyy
69 -1.289800 3 H s 6 0.993652 1 Al s
Vector 56 Occ=0.000000D+00 E= 1.786852D+00
MO Center= -6.2D-01, 8.6D-02, -1.2D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.924163 2 O s 68 -2.578699 3 H s
5 -1.796026 1 Al s 66 -1.654878 2 O dzz
13 1.560415 1 Al px 49 1.493152 2 O py
51 -1.475959 2 O s 62 -1.432636 2 O dxy
43 -1.360550 2 O s 75 1.336359 3 H py
Vector 57 Occ=0.000000D+00 E= 2.063313D+00
MO Center= -1.2D+00, 6.9D-01, 7.3D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.155677 3 H s 69 -1.622945 3 H s
67 -1.434992 3 H s 47 1.418453 2 O s
6 1.354152 1 Al s 61 -1.159046 2 O dxx
19 -1.010571 1 Al px 70 0.945380 3 H s
23 0.918675 1 Al px 66 -0.761673 2 O dzz
Vector 58 Occ=0.000000D+00 E= 2.552271D+00
MO Center= -9.6D-01, 5.0D-02, -1.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.388631 2 O s 51 -2.678874 2 O s
64 -2.654671 2 O dyy 66 -2.389284 2 O dzz
61 -2.363229 2 O dxx 43 -1.247993 2 O s
69 1.162086 3 H s 19 -1.148866 1 Al px
16 1.080795 1 Al px 6 0.966203 1 Al s
Vector 59 Occ=0.000000D+00 E= 3.206826D+00
MO Center= -1.4D+00, 8.8D-01, 9.9D-03, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.240120 3 H pz 76 -0.748367 3 H pz
54 0.270887 2 O pz 65 -0.202549 2 O dyz
46 0.181081 2 O pz 63 0.175319 2 O dxz
42 -0.168502 2 O pz 34 0.154564 1 Al dxz
18 -0.088960 1 Al pz 36 0.080177 1 Al dyz
Vector 60 Occ=0.000000D+00 E= 3.324428D+00
MO Center= -1.4D+00, 8.5D-01, 9.4D-03, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.050015 1 Al s 71 -1.035461 3 H px
51 -0.873042 2 O s 5 0.743925 1 Al s
72 -0.709018 3 H py 52 -0.705128 2 O px
74 0.682199 3 H px 48 -0.539621 2 O px
75 0.541751 3 H py 19 -0.486771 1 Al px
Vector 61 Occ=0.000000D+00 E= 3.511692D+00
MO Center= -1.3D+00, 6.5D-01, 6.8D-03, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.703485 3 H s 47 -1.442524 2 O s
72 1.015453 3 H py 68 -0.882436 3 H s
64 0.821087 2 O dyy 62 -0.779667 2 O dxy
71 -0.702418 3 H px 53 -0.677404 2 O py
6 -0.651348 1 Al s 49 0.636788 2 O py
Vector 62 Occ=0.000000D+00 E= 4.350737D+00
MO Center= -9.4D-01, 6.6D-02, -1.1D-03, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.552231 2 O pz 42 -1.263098 2 O pz
50 -1.026628 2 O pz 54 0.345155 2 O pz
21 -0.211511 1 Al pz 73 -0.206893 3 H pz
76 0.177499 3 H pz 34 -0.166728 1 Al dxz
18 0.124620 1 Al pz 25 0.073971 1 Al pz
Vector 63 Occ=0.000000D+00 E= 4.459151D+00
MO Center= -9.2D-01, 8.1D-02, -8.5D-04, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 1.978086 2 O s 48 1.648391 2 O px
44 -1.460650 2 O px 16 1.238097 1 Al px
40 1.109732 2 O px 32 -1.042471 1 Al dxx
51 0.776091 2 O s 45 -0.766175 2 O py
41 0.601231 2 O py 19 -0.590473 1 Al px
Vector 64 Occ=0.000000D+00 E= 5.120150D+00
MO Center= -9.5D-01, 2.5D-01, 1.6D-03, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.591181 2 O py 68 -1.373272 3 H s
41 -1.019748 2 O py 62 -1.019724 2 O dxy
44 -0.901934 2 O px 5 0.874394 1 Al s
64 0.803872 2 O dyy 72 0.790687 3 H py
47 0.643775 2 O s 3 -0.623680 1 Al s
Vector 65 Occ=0.000000D+00 E= 5.590848D+00
MO Center= 6.4D-01, -1.0D-01, -1.0D-04, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.710702 1 Al s 6 3.199184 1 Al s
3 -2.551995 1 Al s 26 -2.089653 1 Al dxx
29 -1.996126 1 Al dyy 31 -1.999260 1 Al dzz
35 -1.758121 1 Al dyy 37 -1.760826 1 Al dzz
32 -1.713401 1 Al dxx 4 1.453691 1 Al s
Vector 66 Occ=0.000000D+00 E= 6.103213D+00
MO Center= -9.2D-01, 6.3D-02, -1.1D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.487470 2 O dxz 59 1.276517 2 O dyz
63 -0.752128 2 O dxz 65 -0.651493 2 O dyz
34 -0.170947 1 Al dxz 50 -0.138879 2 O pz
18 0.121837 1 Al pz 76 0.102494 3 H pz
21 -0.092677 1 Al pz 25 0.077017 1 Al pz
Vector 67 Occ=0.000000D+00 E= 6.158323D+00
MO Center= -9.1D-01, 7.0D-02, -9.9D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.303277 2 O dxy 51 -0.853263 2 O s
60 -0.819839 2 O dzz 62 -0.714725 2 O dxy
47 -0.624408 2 O s 58 0.604184 2 O dyy
6 0.552479 1 Al s 66 0.507010 2 O dzz
5 0.496324 1 Al s 16 -0.405179 1 Al px
Vector 68 Occ=0.000000D+00 E= 6.202202D+00
MO Center= -9.2D-01, 5.6D-02, -1.2D-03, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 1.505850 2 O dyz 57 -1.290559 2 O dxz
65 -0.880778 2 O dyz 63 0.751375 2 O dxz
76 0.218585 3 H pz 28 0.101176 1 Al dxz
34 0.078912 1 Al dxz 21 0.077359 1 Al pz
50 -0.075946 2 O pz 25 -0.059927 1 Al pz
Vector 69 Occ=0.000000D+00 E= 6.538661D+00
MO Center= -9.1D-01, 5.4D-02, -1.2D-03, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.204019 2 O s 55 -1.091691 2 O dxx
5 -0.823930 1 Al s 56 0.788591 2 O dxy
48 0.781713 2 O px 66 -0.780511 2 O dzz
64 -0.674430 2 O dyy 13 0.653311 1 Al px
60 0.638820 2 O dzz 61 0.607304 2 O dxx
Vector 70 Occ=0.000000D+00 E= 6.662265D+00
MO Center= -9.3D-01, 7.4D-02, -9.7D-04, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.182921 3 H s 47 2.013213 2 O s
49 1.456623 2 O py 56 1.308977 2 O dxy
62 -1.149609 2 O dxy 48 -1.072149 2 O px
75 0.984486 3 H py 58 -0.931532 2 O dyy
64 0.742595 2 O dyy 74 -0.548797 3 H px
Vector 71 Occ=0.000000D+00 E= 7.124216D+00
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.285604 1 Al pz 21 -1.194722 1 Al pz
9 -1.151693 1 Al pz 15 -0.945966 1 Al pz
18 0.834613 1 Al pz 25 0.836040 1 Al pz
63 0.154769 2 O dxz 57 -0.131593 2 O dxz
65 -0.036724 2 O dyz 59 0.031759 2 O dyz
Vector 72 Occ=0.000000D+00 E= 7.135921D+00
MO Center= 7.1D-01, -1.2D-01, -2.4D-04, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.269336 1 Al py 20 -1.165024 1 Al py
8 -1.134813 1 Al py 14 -0.946821 1 Al py
17 0.838836 1 Al py 24 0.816718 1 Al py
62 0.253196 2 O dxy 16 0.217912 1 Al px
56 -0.209993 2 O dxy 10 0.200041 1 Al px
Vector 73 Occ=0.000000D+00 E= 7.357273D+00
MO Center= 7.2D-01, -1.2D-01, -2.2D-04, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -1.354280 1 Al px 10 1.329618 1 Al px
7 -1.140552 1 Al px 19 -1.019232 1 Al px
16 0.954354 1 Al px 23 0.738517 1 Al px
5 0.678619 1 Al s 47 -0.585774 2 O s
48 -0.403276 2 O px 51 0.348081 2 O s
Vector 74 Occ=0.000000D+00 E= 1.691684D+01
MO Center= -9.3D-01, 5.2D-02, -1.3D-03, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.884492 2 O s 47 5.432720 2 O s
55 -3.300851 2 O dxx 60 -3.311274 2 O dzz
58 -3.291169 2 O dyy 61 -2.592488 2 O dxx
64 -2.595018 2 O dyy 66 -2.571657 2 O dzz
39 -1.982366 2 O s 51 -1.593341 2 O s
Vector 75 Occ=0.000000D+00 E= 6.556181D+01
MO Center= -9.3D-01, 5.2D-02, -1.3D-03, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.398958 2 O s 47 5.299842 2 O s
39 -4.294301 2 O s 38 2.702235 2 O s
64 -2.315120 2 O dyy 55 -2.301978 2 O dxx
60 -2.308663 2 O dzz 58 -2.294021 2 O dyy
61 -2.299560 2 O dxx 66 -2.272481 2 O dzz
Vector 76 Occ=0.000000D+00 E= 1.213656D+02
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.879356 1 Al s 1 -1.562662 1 Al s
3 -1.398210 1 Al s 5 0.927740 1 Al s
4 0.673412 1 Al s 6 0.615703 1 Al s
26 -0.445256 1 Al dxx 29 -0.428260 1 Al dyy
31 -0.428353 1 Al dzz 32 -0.356418 1 Al dxx
center of mass
--------------
x = 0.14192475 y = -0.06344208 z = -0.00061697
moments of inertia (a.u.)
------------------
4.644942160016 16.180944297741 0.003395763637
16.180944297741 105.654263693521 -0.032330490132
0.003395763637 -0.032330490132 110.298271435605
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -10.000000 -10.000000 22.000000
1 1 0 0 2.541174 0.710372 0.710372 1.120430
1 0 1 0 -0.005160 0.200603 0.200603 -0.406366
1 0 0 1 0.005557 0.004520 0.004520 -0.003483
2 2 0 0 1.067573 -27.416146 -27.416146 55.899865
2 1 1 0 -3.511465 3.475520 3.475520 -10.462505
2 1 0 1 -0.032136 -0.001210 -0.001210 -0.029717
2 0 2 0 -5.374128 -4.646748 -4.646748 3.919369
2 0 1 1 0.026307 -0.004026 -0.004026 0.034359
2 0 0 2 -7.695460 -3.847950 -3.847950 0.000439
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-pbe-Al1H1O1-85021.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 44.9 date: Sat Apr 14 23:19:48 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 44.9
Time prior to 1st pass: 44.9
Total DFT energy = -317.145686521148
One electron energy = -507.802489122926
Coulomb energy = 177.313358176033
Exchange-Corr. energy = -26.840081168858
Nuclear repulsion energy = 40.183525594603
Numeric. integr. density = 19.999999366073
Total iterative time = 2.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 1.377538 -0.235741 -0.000430 0.002799 -0.000476 -0.000001
2 O -1.748281 0.112343 -0.002226 0.000000 0.000000 0.000000
3 H -2.671309 1.759528 0.019915 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 49.7 date: Sat Apr 14 23:19:53 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 49.8
Time prior to 1st pass: 49.8
Total DFT energy = -317.145686439205
One electron energy = -508.238694762351
Coulomb energy = 177.532625540241
Exchange-Corr. energy = -26.844931136343
Nuclear repulsion energy = 40.405313919248
Numeric. integr. density = 19.999999151512
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 1.357538 -0.235741 -0.000430 -0.002881 0.000457 0.000000
2 O -1.748281 0.112343 -0.002226 0.000000 0.000000 0.000000
3 H -2.671309 1.759528 0.019915 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 53.9 date: Sat Apr 14 23:19:57 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 54.0
Time prior to 1st pass: 54.0
Total DFT energy = -317.145700047494
One electron energy = -508.047165233074
Coulomb energy = 177.435648135930
Exchange-Corr. energy = -26.842679924452
Nuclear repulsion energy = 40.308496974102
Numeric. integr. density = 19.999999174151
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 1.367538 -0.225741 -0.000430 -0.000450 0.000137 0.000001
2 O -1.748281 0.112343 -0.002226 0.000000 0.000000 0.000000
3 H -2.671309 1.759528 0.019915 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 58.1 date: Sat Apr 14 23:20:01 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 58.1
Time prior to 1st pass: 58.1
Total DFT energy = -317.145699757493
One electron energy = -507.991503680267
Coulomb energy = 177.408593747233
Exchange-Corr. energy = -26.842118984338
Nuclear repulsion energy = 40.279329159880
Numeric. integr. density = 19.999999279000
Total iterative time = 1.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 1.367538 -0.245741 -0.000430 0.000483 -0.000175 -0.000001
2 O -1.748281 0.112343 -0.002226 0.000000 0.000000 0.000000
3 H -2.671309 1.759528 0.019915 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 62.5 date: Sat Apr 14 23:20:06 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 62.5
Time prior to 1st pass: 62.5
Total DFT energy = -317.145700609993
One electron energy = -508.017954016998
Coulomb energy = 177.420563615392
Exchange-Corr. energy = -26.842181186686
Nuclear repulsion energy = 40.293870978299
Numeric. integr. density = 19.999999225819
Total iterative time = 1.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 1.367538 -0.235741 0.009570 0.000017 -0.000016 -0.000000
2 O -1.748281 0.112343 -0.002226 0.000000 0.000000 0.000000
3 H -2.671309 1.759528 0.019915 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 66.5 date: Sat Apr 14 23:20:10 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 66.5
Time prior to 1st pass: 66.5
Total DFT energy = -317.145700601972
One electron energy = -508.018055807878
Coulomb energy = 177.420596389388
Exchange-Corr. energy = -26.842175492594
Nuclear repulsion energy = 40.293934309111
Numeric. integr. density = 19.999999226427
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 1.367538 -0.235741 -0.010430 0.000019 -0.000019 -0.000000
2 O -1.748281 0.112343 -0.002226 0.000000 0.000000 0.000000
3 H -2.671309 1.759528 0.019915 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 70.3 date: Sat Apr 14 23:20:13 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 70.3
Time prior to 1st pass: 70.3
Total DFT energy = -317.145682194664
One electron energy = -508.211104668932
Coulomb energy = 177.520442905822
Exchange-Corr. energy = -26.843597497655
Nuclear repulsion energy = 40.388577066101
Numeric. integr. density = 19.999999412932
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 1.367538 -0.235741 -0.000430 -0.002676 0.000295 -0.000002
2 O -1.738281 0.112343 -0.002226 0.003713 -0.002120 -0.000023
3 H -2.671309 1.759528 0.019915 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 75.2 date: Sat Apr 14 23:20:18 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 75.2
Time prior to 1st pass: 75.2
Total DFT energy = -317.145682309911
One electron energy = -507.829432856295
Coulomb energy = 177.324766490819
Exchange-Corr. energy = -26.841224673117
Nuclear repulsion energy = 40.200208728682
Numeric. integr. density = 19.999999092274
Total iterative time = 1.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 1.367538 -0.235741 -0.000430 0.002617 -0.000313 0.000001
2 O -1.758281 0.112343 -0.002226 -0.003641 0.002227 0.000025
3 H -2.671309 1.759528 0.019915 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 80.0 date: Sat Apr 14 23:20:23 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 80.0
Time prior to 1st pass: 80.0
Total DFT energy = -317.145682913348
One electron energy = -508.028034256115
Coulomb energy = 177.424650389893
Exchange-Corr. energy = -26.844115993881
Nuclear repulsion energy = 40.301816946755
Numeric. integr. density = 19.999998900650
Total iterative time = 2.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 1.367538 -0.235741 -0.000430 0.000661 -0.000234 -0.000002
2 O -1.748281 0.122343 -0.002226 -0.002217 0.003521 0.000047
3 H -2.671309 1.759528 0.019915 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 85.1 date: Sat Apr 14 23:20:28 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 85.1
Time prior to 1st pass: 85.1
Total DFT energy = -317.145684193828
One electron energy = -508.010807618877
Coulomb energy = 177.419646698453
Exchange-Corr. energy = -26.840690726042
Nuclear repulsion energy = 40.286167452638
Numeric. integr. density = 19.999999503995
Total iterative time = 2.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 1.367538 -0.235741 -0.000430 -0.000626 0.000195 0.000001
2 O -1.748281 0.102343 -0.002226 0.002125 -0.003325 -0.000044
3 H -2.671309 1.759528 0.019915 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 90.2 date: Sat Apr 14 23:20:33 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 90.3
Time prior to 1st pass: 90.3
Total DFT energy = -317.145700671004
One electron energy = -508.020058057771
Coulomb energy = 177.422651418216
Exchange-Corr. energy = -26.842468057442
Nuclear repulsion energy = 40.294174025993
Numeric. integr. density = 19.999999223283
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 1.367538 -0.235741 -0.000430 0.000016 -0.000020 0.000000
2 O -1.748281 0.112343 0.007774 -0.000023 0.000083 0.000001
3 H -2.671309 1.759528 0.019915 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 94.9 date: Sat Apr 14 23:20:38 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 94.9
Time prior to 1st pass: 94.9
Total DFT energy = -317.145700684696
One electron energy = -508.018695798091
Coulomb energy = 177.421836443321
Exchange-Corr. energy = -26.842368045999
Nuclear repulsion energy = 40.293526716073
Numeric. integr. density = 19.999999231078
Total iterative time = 2.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 1.367538 -0.235741 -0.000430 0.000012 -0.000014 -0.000000
2 O -1.748281 0.112343 -0.012226 0.000017 -0.000006 -0.000000
3 H -2.671309 1.759528 0.019915 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 100.1 date: Sat Apr 14 23:20:43 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 100.2
Time prior to 1st pass: 100.2
Total DFT energy = -317.145694641370
One electron energy = -508.046650152804
Coulomb energy = 177.433724190059
Exchange-Corr. energy = -26.843550370369
Nuclear repulsion energy = 40.310781691744
Numeric. integr. density = 19.999998950581
Total iterative time = 1.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 1.367538 -0.235741 -0.000430 -0.000174 0.000147 0.000002
2 O -1.748281 0.112343 -0.002226 -0.001036 0.001591 0.000021
3 H -2.661309 1.759528 0.019915 0.001210 -0.001738 -0.000023
atom: 3 xyz: 1(-) wall time: 104.9 date: Sat Apr 14 23:20:48 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 105.0
Time prior to 1st pass: 105.0
Total DFT energy = -317.145694544246
One electron energy = -507.992637384306
Coulomb energy = 177.410830855533
Exchange-Corr. energy = -26.841249719990
Nuclear repulsion energy = 40.277361704518
Numeric. integr. density = 19.999999493923
Total iterative time = 1.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 1.367538 -0.235741 -0.000430 0.000198 -0.000179 -0.000002
2 O -1.748281 0.112343 -0.002226 0.001025 -0.001466 -0.000019
3 H -2.681309 1.759528 0.019915 -0.001223 0.001645 0.000021
atom: 3 xyz: 2(+) wall time: 109.7 date: Sat Apr 14 23:20:53 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 109.8
Time prior to 1st pass: 109.8
Total DFT energy = -317.145685406577
One electron energy = -507.983280324259
Coulomb energy = 177.406262630221
Exchange-Corr. energy = -26.840410827136
Nuclear repulsion energy = 40.271743114597
Numeric. integr. density = 19.999999559124
Total iterative time = 2.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 1.367538 -0.235741 -0.000430 -0.000163 0.000042 0.000000
2 O -1.748281 0.112343 -0.002226 0.001825 -0.003114 -0.000041
3 H -2.671309 1.769528 0.019915 -0.001663 0.003073 0.000041
atom: 3 xyz: 2(-) wall time: 114.7 date: Sat Apr 14 23:20:58 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 114.7
Time prior to 1st pass: 114.7
Total DFT energy = -317.145684433868
One electron energy = -508.056207725908
Coulomb energy = 177.438364288913
Exchange-Corr. energy = -26.844401419808
Nuclear repulsion energy = 40.316560422935
Numeric. integr. density = 19.999998855708
Total iterative time = 1.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 1.367538 -0.235741 -0.000430 0.000191 -0.000076 -0.000001
2 O -1.748281 0.112343 -0.002226 -0.001911 0.003303 0.000045
3 H -2.671309 1.749528 0.019915 0.001720 -0.003227 -0.000044
atom: 3 xyz: 3(+) wall time: 119.3 date: Sat Apr 14 23:21:02 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 119.4
Time prior to 1st pass: 119.4
Total DFT energy = -317.145700600424
One electron energy = -508.017734462221
Coulomb energy = 177.420458379093
Exchange-Corr. energy = -26.842144523350
Nuclear repulsion energy = 40.293720006054
Numeric. integr. density = 19.999999231374
Total iterative time = 1.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 1.367538 -0.235741 -0.000430 0.000009 -0.000015 -0.000001
2 O -1.748281 0.112343 -0.002226 0.000023 -0.000004 0.000000
3 H -2.671309 1.759528 0.029915 -0.000033 0.000019 0.000000
atom: 3 xyz: 3(-) wall time: 123.6 date: Sat Apr 14 23:21:07 2018
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 123.7
Time prior to 1st pass: 123.7
Total DFT energy = -317.145700552865
One electron energy = -508.021715447254
Coulomb energy = 177.424418207878
Exchange-Corr. energy = -26.842707298650
Nuclear repulsion energy = 40.294303985161
Numeric. integr. density = 19.999999212900
Total iterative time = 1.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 Al 1.367538 -0.235741 -0.000430 0.000016 -0.000018 0.000000
2 O -1.748281 0.112343 -0.002226 -0.000027 0.000084 0.000000
3 H -2.671309 1.759528 0.009915 0.000012 -0.000066 -0.000001
finite difference hessian delta = 1.0000000000000000E-002
1 2 3 4 5 6 7 8
1 0.2840 -0.0466 -0.0001 -0.2647 0.0643 0.0002 -0.0186 -0.0177
2 -0.0466 0.0156 0.0001 0.0304 -0.0215 -0.0003 0.0163 0.0059
3 -0.0001 0.0001 -0.0000 -0.0001 -0.0002 0.0000 0.0002 0.0000
4 -0.2647 0.0304 -0.0001 0.3677 -0.2172 -0.0022 -0.1030 0.1868
5 0.0643 -0.0215 -0.0002 -0.2172 0.3423 0.0045 0.1528 -0.3209
6 0.0002 -0.0003 0.0000 -0.0022 0.0045 0.0000 0.0020 -0.0043
7 -0.0186 0.0163 0.0002 -0.1030 0.1528 0.0020 0.1216 -0.1691
8 -0.0177 0.0059 0.0000 0.1868 -0.3209 -0.0043 -0.1691 0.3150
9 -0.0003 0.0001 -0.0000 0.0025 -0.0044 -0.0000 -0.0022 0.0043
9
1 -0.0003
2 0.0001
3 -0.0000
4 0.0025
5 -0.0044
6 -0.0000
7 -0.0022
8 0.0043
9 0.0000
finite difference derivative dipole; delta = 1.0000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 1.2751 [ 6.1247]
d_dipole_x/ = 0.1644 [ 0.7895]
d_dipole_x/ = 0.0006 [ 0.0027]
d_dipole_x/ = 0.1364 [ 0.6550]
d_dipole_x/ = 0.1986 [ 0.9539]
d_dipole_x/ = -0.0061 [ -0.0293]
d_dipole_x/ = 0.6268 [ 3.0106]
d_dipole_x/ = -0.3617 [ -1.7374]
d_dipole_x/ = -0.0052 [ -0.0249]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0239 [ 0.1147]
d_dipole_y/ = 2.0718 [ 9.9514]
d_dipole_y/ = 0.0008 [ 0.0037]
d_dipole_y/ = 0.0327 [ 0.1573]
d_dipole_y/ = -0.6356 [ -3.0527]
d_dipole_y/ = -0.0050 [ -0.0242]
d_dipole_y/ = -0.0569 [ -0.2734]
d_dipole_y/ = 0.5636 [ 2.7073]
d_dipole_y/ = 0.0040 [ 0.0194]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0013 [ -0.0063]
d_dipole_z/ = 0.0011 [ 0.0052]
d_dipole_z/ = 2.0215 [ 9.7096]
d_dipole_z/ = 0.0015 [ 0.0071]
d_dipole_z/ = -0.0043 [ -0.0209]
d_dipole_z/ = -0.3108 [ -1.4930]
d_dipole_z/ = -0.0001 [ -0.0004]
d_dipole_z/ = 0.0033 [ 0.0156]
d_dipole_z/ = 0.2870 [ 1.3786]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-pbe-Al1H1O1-85021.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-pbe-Al1H1O1-85021.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-pbe-Al1H1O1-85021.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
--------------------------------------------------------------------------
Al 1 1.3675377D+00 -2.3574129D-01 -4.3016894D-04 2.6981540D+01
O 2 -1.7482814D+00 1.1234278D-01 -2.2257927D-03 1.5994910D+01
H 3 -2.6713089D+00 1.7595284D+00 1.9915173D-02 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9
----- ----- ----- ----- -----
1 1.05262D+01
2 -1.72852D+00 5.77290D-01
3 -2.14130D-03 4.63454D-03 -5.69848D-04
4 -1.27400D+01 1.46450D+00 -6.73592D-03 2.29903D+01
5 3.09677D+00 -1.03265D+00 -8.31890D-03 -1.35815D+01 2.13998D+01
6 8.56564D-03 -1.34090D-02 2.22906D-04 -1.38215D-01 2.80818D-01 2.14690D-03
7 -3.57074D+00 3.12259D+00 3.79449D-02 -2.56571D+01 3.80696D+01 5.02098D-01 1.20689D+02
8 -3.38766D+00 1.12606D+00 9.07989D-03 4.65262D+01 -7.99182D+01 -1.07071D+00 -1.67821D+02 3.12552D+02
9 -6.03242D-02 2.38533D-02 -7.19653D-03 6.31988D-01 -1.09266D+00 -2.08277D-03 -2.20109D+00 4.22403D+00 4.55335D-02
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -24.22 -9.12 -2.78 4.86 15.78 22.31
1 -0.00322 0.00366 -0.01402 -0.01354 0.00028 -0.15028
2 -0.01056 0.07535 0.09156 0.14183 0.03238 -0.03192
3 0.05523 0.07209 0.10012 -0.11537 0.07401 0.00177
4 -0.00185 0.01445 -0.04061 -0.02799 0.00231 -0.14279
5 0.00063 0.17283 -0.14654 0.01230 0.04798 0.03648
6 -0.12695 0.09966 0.05749 -0.05901 -0.17222 0.00464
7 0.00059 0.06619 -0.16669 -0.09646 0.00936 -0.10644
8 -0.01058 0.20122 -0.21625 -0.02835 0.05707 0.05724
9 0.80707 0.14447 -0.01172 0.11082 -0.55392 -0.02374
7 8 9
Frequency 752.90 904.29 3395.76
1 0.07021 0.09561 -0.00156
2 0.00752 -0.02552 -0.00006
3 0.00027 -0.00016 -0.00000
4 -0.15364 -0.12162 0.03292
5 -0.03691 0.05710 -0.05261
6 -0.00099 0.00049 -0.00070
7 0.56074 -0.62761 -0.48066
8 0.38469 -0.22285 0.83659
9 0.00671 -0.00478 0.01124
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -24.224 || -0.025 -0.118 1.838
2 -9.122 || 0.100 0.752 0.750
3 -2.775 || 0.307 -0.809 -0.870
4 4.858 || -0.220 1.321 -0.879
5 15.782 || -0.023 -0.322 -0.212
6 22.309 || -1.424 -0.285 -0.022
7 752.898 || 1.320 1.060 0.018
8 904.286 || 0.962 0.868 0.015
9 3395.759 || -2.939 2.562 0.031
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -24.224 || 0.147093 3.394 143.393 9.978
2 -9.122 || 0.049357 1.139 48.116 3.348
3 -2.775 || 0.065309 1.507 63.666 4.430
4 4.858 || 0.111206 2.566 108.410 7.544
5 15.782 || 0.006461 0.149 6.298 0.438
6 22.309 || 0.091420 2.109 89.121 6.202
7 752.898 || 0.124185 2.865 121.062 8.424
8 904.286 || 0.072797 1.679 70.966 4.938
9 3395.759 || 0.658864 15.201 642.293 44.696
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:2.1185D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9
----- ----- ----- ----- -----
1 1.05087D+01
2 -1.73371D+00 5.77439D-01
3 -2.16302D-03 4.63591D-03 6.32783D-05
4 -1.27482D+01 1.46694D+00 -6.71861D-03 2.29951D+01
5 3.09892D+00 -1.03196D+00 -8.28383D-03 -1.35813D+01 2.14007D+01
6 1.72451D-02 -1.19014D-02 -1.36532D-04 -1.48452D-01 2.84140D-01 3.84319D-03
7 -3.58719D+00 3.12651D+00 3.79575D-02 -2.56467D+01 3.80708D+01 5.02174D-01 1.20732D+02
8 -3.37496D+00 1.12338D+00 9.01421D-03 4.65149D+01 -7.99168D+01 -1.07038D+00 -1.67844D+02 3.12561D+02
9 -5.75092D-02 2.34260D-02 2.16504D-04 6.26167D-01 -1.08910D+00 -1.46041D-02 -2.19696D+00 4.21754D+00 5.70597D-02
center of mass
--------------
x = 0.14192475 y = -0.06344208 z = -0.00061697
moments of inertia (a.u.)
------------------
4.644942160016 16.180944297741 0.003395763637
16.180944297741 105.654263693521 -0.032330490132
0.003395763637 -0.032330490132 110.298271435605
Rotational Constants
--------------------
A= 28.447548 cm-1 ( 40.928761 K)
B= 0.556468 cm-1 ( 0.800616 K)
C= 0.545792 cm-1 ( 0.785255 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 7.221 kcal/mol ( 0.011507 au)
Thermal correction to Energy = 9.089 kcal/mol ( 0.014485 au)
Thermal correction to Enthalpy = 9.681 kcal/mol ( 0.015428 au)
Total Entropy = 55.506 cal/mol-K
- Translational = 37.253 cal/mol-K (mol. weight = 43.9843)
- Rotational = 17.867 cal/mol-K (symmetry # = 1)
- Vibrational = 0.386 cal/mol-K
Cv (constant volume heat capacity) = 7.184 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 1.225 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 -0.00 -0.00 -0.00 0.00
1 -0.00462 0.01033 -0.15125 -0.00002 -0.00002 0.00003
2 -0.00003 0.19067 0.00037 -0.00018 -0.00003 0.00008
3 0.00000 0.00000 0.00000 -0.00000 0.19252 0.00000
4 0.02156 -0.00995 -0.14984 0.00011 0.00011 -0.00017
5 0.23426 0.00910 0.01299 0.00102 0.00010 -0.00041
6 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.25004
7 0.14541 -0.10594 -0.14317 -0.00146 -0.00132 0.00206
8 0.30366 -0.04469 0.01673 -0.01325 -0.00070 0.00421
9 0.00041 0.00004 -0.00002 0.99601 -0.00001 0.00007
7 8 9
P.Frequency 752.95 904.65 3395.87
1 0.07019 0.09554 -0.00155
2 0.00748 -0.02554 -0.00006
3 0.00027 -0.00016 -0.00000
4 -0.15372 -0.12162 0.03291
5 -0.03686 0.05713 -0.05261
6 -0.00088 0.00057 -0.00070
7 0.56054 -0.62775 -0.48072
8 0.38468 -0.22302 0.83657
9 0.00689 -0.00467 0.01122
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.119 0.070 0.001
2 -0.000 || -0.025 1.777 0.000
3 -0.000 || -1.472 0.008 -0.000
4 -0.000 || -0.005 -0.021 1.373
5 -0.000 || -0.002 -0.001 1.869
6 0.000 || -0.009 0.007 -0.373
7 752.947 || 1.319 1.059 0.018
8 904.652 || 0.962 0.869 0.015
9 3395.875 || -2.939 2.561 0.031
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000829 0.019 0.808 0.056
2 -0.000 || 0.136933 3.159 133.489 9.289
3 -0.000 || 0.093910 2.167 91.548 6.371
4 -0.000 || 0.081718 1.885 79.663 5.544
5 -0.000 || 0.151446 3.494 147.637 10.274
6 0.000 || 0.006040 0.139 5.888 0.410
7 752.947 || 0.124054 2.862 120.934 8.416
8 904.652 || 0.072891 1.682 71.058 4.945
9 3395.875 || 0.658871 15.201 642.300 44.696
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 76.1s wall: 83.8s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
Al 6-311++G(2d,2p) 15 37 7s6p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
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 13.000 1.404
2 8.000 1.576
3 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 1.36753768 -0.23574129 -0.00043017 1.404
2 -1.74828140 0.11234278 -0.00222579 1.576
3 -2.67130892 1.75952843 0.01991517 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 100, 0 ) 0
2 ( 90, 0 ) 0
3 ( 69, 0 ) 0
number of -cosmo- surface points = 259
molecular surface = 46.754 angstrom**2
molecular volume = 22.400 angstrom**3
G(cav/disp) = 1.094 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 3
No. of electrons : 20
Alpha electrons : 10
Beta electrons : 10
Charge : 2
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 76
number of shells: 32
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Al 1.25 88 12.0 590
O 0.60 49 10.0 434
H 0.35 45 13.0 434
Grid pruning is: on
Number of quadrature shells: 182
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=pbe formula=Al1H1O1 charge=2 mult=1 machinejob:Shirky
Time after variat. SCF: 128.0
Time prior to 1st pass: 128.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62254722
Stack Space remaining (MW): 62.26 62258668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -317.1457006808 -3.57D+02 2.08D-07 2.69D-11 128.3
d= 0,ls=0.0,diis 2 -317.1457006807 4.06D-11 1.89D-07 3.17D-10 128.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253658
Stack Space remaining (MW): 62.26 62258668
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -317.8551042172 -7.09D-01 1.26D-02 1.53D-01 129.1
d= 0,ls=0.0,diis 2 -317.8991872719 -4.41D-02 2.48D-03 3.20D-01 129.6
d= 0,ls=0.0,diis 3 -317.9262484090 -2.71D-02 8.53D-04 1.33D-02 130.0
d= 0,ls=0.0,diis 4 -317.9272130875 -9.65D-04 2.65D-04 1.46D-03 130.4
d= 0,ls=0.0,diis 5 -317.9271071527 1.06D-04 6.11D-05 1.55D-04 130.9
d= 0,ls=0.0,diis 6 -317.9271843807 -7.72D-05 4.04D-06 2.32D-07 131.4
d= 0,ls=0.0,diis 7 -317.9271835816 7.99D-07 9.85D-07 3.26D-08 132.0
Total DFT energy = -317.927183581634
One electron energy = -495.481692510145
Coulomb energy = 176.991345907364
Exchange-Corr. energy = -26.884679442783
Nuclear repulsion energy = 40.294078487318
COSMO energy = -12.846236023388
Numeric. integr. density = 19.999999273221
Total iterative time = 4.0s
COSMO solvation results
-----------------------
gas phase energy = -317.145700680741
sol phase energy = -317.927183581634
(electrostatic) solvation energy = 0.781482900892 ( 490.39 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-5.548805D+01
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 5.5D-03
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.644154 1 Al s 1 0.419352 1 Al s
Vector 2 Occ=2.000000D+00 E=-1.875192D+01
MO Center= -9.3D-01, 6.0D-02, -1.2D-03, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.553256 2 O s 39 0.462128 2 O s
47 0.033402 2 O s
Vector 3 Occ=2.000000D+00 E=-4.019834D+00
MO Center= 7.3D-01, -1.3D-01, -2.4D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.557010 1 Al s 4 0.557320 1 Al s
2 -0.294848 1 Al s 1 -0.115003 1 Al s
Vector 4 Occ=2.000000D+00 E=-2.623452D+00
MO Center= 7.2D-01, -1.3D-01, -2.4D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.630578 1 Al py 8 0.406954 1 Al py
10 0.239078 1 Al px 7 0.154367 1 Al px
14 0.041839 1 Al py
Vector 5 Occ=2.000000D+00 E=-2.623095D+00
MO Center= 7.2D-01, -1.2D-01, -2.2D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.674383 1 Al pz 9 0.435283 1 Al pz
15 0.044930 1 Al pz
Vector 6 Occ=2.000000D+00 E=-2.620646D+00
MO Center= 7.2D-01, -1.2D-01, -2.2D-04, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.629475 1 Al px 7 0.406852 1 Al px
11 -0.239185 1 Al py 8 -0.154524 1 Al py
13 0.043801 1 Al px
Vector 7 Occ=2.000000D+00 E=-8.934135D-01
MO Center= -9.2D-01, 2.0D-01, 8.7D-04, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.545106 2 O s 47 0.405071 2 O s
39 -0.184155 2 O s 38 -0.121158 2 O s
67 0.096447 3 H s 68 0.060806 3 H s
45 0.057577 2 O py 16 0.044496 1 Al px
19 -0.043090 1 Al px 13 -0.042677 1 Al px
Vector 8 Occ=2.000000D+00 E=-4.560192D-01
MO Center= -8.8D-01, 1.6D-01, 3.6D-04, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.263250 2 O px 45 -0.243731 2 O py
48 0.223833 2 O px 68 -0.193702 3 H s
49 -0.183814 2 O py 40 0.179742 2 O px
47 0.171586 2 O s 41 -0.169739 2 O py
67 -0.163521 3 H s 51 0.085526 2 O s
Vector 9 Occ=2.000000D+00 E=-3.119938D-01
MO Center= -9.2D-01, 4.0D-02, -1.5D-03, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 0.283694 2 O px 48 0.283285 2 O px
45 0.279195 2 O py 49 0.273025 2 O py
40 0.194895 2 O px 41 0.195108 2 O py
43 -0.122607 2 O s 52 0.092707 2 O px
5 0.077854 1 Al s 4 -0.076005 1 Al s
Vector 10 Occ=2.000000D+00 E=-2.880465D-01
MO Center= -8.7D-01, 7.2D-02, -7.9D-04, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.412271 2 O pz 50 0.409978 2 O pz
42 0.285174 2 O pz 54 0.100041 2 O pz
15 0.072939 1 Al pz 28 -0.057884 1 Al dxz
21 0.042858 1 Al pz 12 -0.038250 1 Al pz
34 -0.035149 1 Al dxz 63 0.032635 2 O dxz
Vector 11 Occ=0.000000D+00 E=-1.012250D-01
MO Center= 8.2D-01, -1.3D-01, 1.1D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 0.442768 1 Al s 6 0.385830 1 Al s
22 0.294781 1 Al s 47 -0.215095 2 O s
51 -0.210692 2 O s 4 -0.204050 1 Al s
3 -0.177833 1 Al s 13 0.150292 1 Al px
43 -0.147801 2 O s 44 -0.108691 2 O px
Vector 12 Occ=0.000000D+00 E=-2.107838D-03
MO Center= -1.4D+00, 8.7D-01, 9.9D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.101086 1 Al s 23 0.946459 1 Al px
70 -0.889006 3 H s 19 -0.776960 1 Al px
22 -0.249153 1 Al s 47 0.240722 2 O s
52 -0.232177 2 O px 69 -0.231005 3 H s
20 0.145722 1 Al py 43 0.132913 2 O s
Vector 13 Occ=0.000000D+00 E= 1.737656D-02
MO Center= 6.6D-01, -1.2D-01, -1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.958957 1 Al pz 21 -1.231147 1 Al pz
18 0.269464 1 Al pz 24 0.214318 1 Al py
50 -0.145337 2 O pz 20 -0.134108 1 Al py
15 0.127242 1 Al pz 46 -0.112975 2 O pz
23 0.088348 1 Al px 42 -0.077986 2 O pz
Vector 14 Occ=0.000000D+00 E= 1.747856D-02
MO Center= 6.1D-01, -2.5D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.817378 1 Al py 20 -1.139783 1 Al py
23 0.693173 1 Al px 19 -0.517211 1 Al px
6 0.308955 1 Al s 17 0.246272 1 Al py
25 -0.235114 1 Al pz 69 -0.214592 3 H s
22 -0.184433 1 Al s 53 0.157094 2 O py
Vector 15 Occ=0.000000D+00 E= 4.915931D-02
MO Center= 3.0D+00, -6.9D-01, -3.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.312867 1 Al px 19 -2.718490 1 Al px
6 -2.477936 1 Al s 22 1.454402 1 Al s
70 0.957470 3 H s 24 -0.770193 1 Al py
20 0.525437 1 Al py 51 -0.335908 2 O s
47 0.312351 2 O s 16 0.287742 1 Al px
Vector 16 Occ=0.000000D+00 E= 5.700990D-02
MO Center= -6.1D-01, -1.1D-01, -4.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 -3.891652 1 Al s 6 3.764149 1 Al s
23 3.090703 1 Al px 70 2.416012 3 H s
19 -1.911799 1 Al px 51 -1.327766 2 O s
20 -0.627013 1 Al py 69 0.507023 3 H s
37 -0.345241 1 Al dzz 35 -0.342520 1 Al dyy
Vector 17 Occ=0.000000D+00 E= 8.176188D-02
MO Center= 4.6D-01, 1.0D-01, 7.8D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -4.331342 1 Al py 20 4.080321 1 Al py
22 -1.941464 1 Al s 70 1.783832 3 H s
6 1.175843 1 Al s 19 0.645097 1 Al px
69 -0.595601 3 H s 52 -0.320872 2 O px
23 0.288613 1 Al px 14 0.284955 1 Al py
Vector 18 Occ=0.000000D+00 E= 8.222559D-02
MO Center= 5.7D-01, -1.0D-01, -4.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 4.555482 1 Al pz 25 -4.333260 1 Al pz
54 -0.344910 2 O pz 15 0.337712 1 Al pz
24 0.196915 1 Al py 20 -0.193023 1 Al py
34 -0.138512 1 Al dxz 12 -0.121079 1 Al pz
9 -0.080132 1 Al pz 46 -0.076053 2 O pz
Vector 19 Occ=0.000000D+00 E= 1.094580D-01
MO Center= -3.8D-01, 6.7D-01, 8.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 4.611969 1 Al px 23 -3.842335 1 Al px
6 -3.092031 1 Al s 20 -2.579278 1 Al py
24 2.390785 1 Al py 51 1.948972 2 O s
69 -1.356823 3 H s 22 0.921429 1 Al s
70 0.428992 3 H s 37 0.330876 1 Al dzz
Vector 20 Occ=0.000000D+00 E= 1.566472D-01
MO Center= -8.7D-01, -3.3D-01, -7.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 4.139360 1 Al px 23 -4.109685 1 Al px
6 -3.071113 1 Al s 69 2.272833 3 H s
52 2.106806 2 O px 22 1.710314 1 Al s
20 1.055285 1 Al py 24 -0.986536 1 Al py
70 -0.855436 3 H s 16 0.584630 1 Al px
Vector 21 Occ=0.000000D+00 E= 1.672275D-01
MO Center= -8.3D-01, 5.6D-02, 1.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.640005 2 O pz 25 -1.237983 1 Al pz
21 0.735667 1 Al pz 18 -0.558929 1 Al pz
50 -0.453626 2 O pz 34 0.214344 1 Al dxz
46 -0.145874 2 O pz 42 -0.128789 2 O pz
19 -0.088308 1 Al px 23 0.088099 1 Al px
Vector 22 Occ=0.000000D+00 E= 1.676190D-01
MO Center= -5.8D-01, 6.8D-01, -7.2D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 3.303508 1 Al px 23 -3.245292 1 Al px
70 -2.668942 3 H s 69 2.617315 3 H s
22 2.155257 1 Al s 6 -1.757951 1 Al s
53 -1.228564 2 O py 47 -1.014303 2 O s
51 -0.929656 2 O s 52 -0.846286 2 O px
Vector 23 Occ=0.000000D+00 E= 2.203654D-01
MO Center= -8.1D-01, -1.8D-01, -4.8D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -4.408255 3 H s 51 4.067086 2 O s
53 3.796575 2 O py 52 -2.046741 2 O px
70 -1.943910 3 H s 20 -1.912352 1 Al py
24 1.531397 1 Al py 23 -1.411179 1 Al px
22 1.339869 1 Al s 19 0.860024 1 Al px
Vector 24 Occ=0.000000D+00 E= 2.498373D-01
MO Center= 8.6D-01, -7.3D-01, -1.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.670469 1 Al s 51 3.828210 2 O s
22 -3.103302 1 Al s 19 2.911946 1 Al px
20 -2.275897 1 Al py 5 -2.115736 1 Al s
23 -1.675198 1 Al px 52 1.649122 2 O px
24 1.621789 1 Al py 32 -1.597319 1 Al dxx
Vector 25 Occ=0.000000D+00 E= 2.544804D-01
MO Center= 8.4D-01, -1.4D-01, 2.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 6.572052 1 Al pz 25 -4.947000 1 Al pz
18 -1.676598 1 Al pz 54 -0.388413 2 O pz
50 0.194773 2 O pz 34 0.190550 1 Al dxz
15 -0.183043 1 Al pz 12 0.124737 1 Al pz
9 0.095119 1 Al pz 20 -0.089271 1 Al py
Vector 26 Occ=0.000000D+00 E= 2.639869D-01
MO Center= 7.2D-01, 2.0D-01, 4.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.878547 1 Al py 24 -4.670018 1 Al py
51 2.594950 2 O s 6 1.797683 1 Al s
22 -1.788604 1 Al s 69 -1.775535 3 H s
17 -1.653685 1 Al py 19 1.559667 1 Al px
70 1.093514 3 H s 5 -0.790533 1 Al s
Vector 27 Occ=0.000000D+00 E= 2.893833D-01
MO Center= 1.0D-01, -5.4D-02, -7.1D-04, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 10.908106 1 Al s 51 -9.809360 2 O s
16 -3.706253 1 Al px 52 -3.693701 2 O px
22 -2.015624 1 Al s 19 -1.762536 1 Al px
47 1.053898 2 O s 69 1.025972 3 H s
23 0.855022 1 Al px 37 -0.549117 1 Al dzz
Vector 28 Occ=0.000000D+00 E= 3.181118D-01
MO Center= 8.4D-01, -3.4D-02, 1.2D-03, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 7.577068 1 Al s 19 -7.523932 1 Al px
23 5.580309 1 Al px 51 -4.507535 2 O s
22 -2.262643 1 Al s 20 2.077177 1 Al py
24 -1.689566 1 Al py 47 1.320884 2 O s
5 -1.304634 1 Al s 52 -1.196215 2 O px
Vector 29 Occ=0.000000D+00 E= 3.274527D-01
MO Center= 6.7D-01, -1.0D-01, 7.6D-06, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.576874 1 Al dyz 21 -0.225055 1 Al pz
34 0.223283 1 Al dxz 30 0.209830 1 Al dyz
25 0.165235 1 Al pz 76 0.114291 3 H pz
18 0.079452 1 Al pz 65 0.052800 2 O dyz
50 -0.047477 2 O pz 28 0.036914 1 Al dxz
Vector 30 Occ=0.000000D+00 E= 3.496297D-01
MO Center= 6.2D-01, -1.1D-01, -2.2D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 2.443966 2 O s 6 -2.180519 1 Al s
19 1.808619 1 Al px 23 -1.432672 1 Al px
69 -1.057663 3 H s 35 0.982932 1 Al dyy
22 0.856167 1 Al s 47 -0.811501 2 O s
53 0.691385 2 O py 70 -0.601918 3 H s
Vector 31 Occ=0.000000D+00 E= 4.013969D-01
MO Center= 7.1D-01, -1.1D-01, -2.2D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.916197 1 Al dxz 21 -1.304790 1 Al pz
25 0.812696 1 Al pz 54 0.584681 2 O pz
36 -0.313382 1 Al dyz 28 0.268230 1 Al dxz
50 0.198263 2 O pz 76 0.090954 3 H pz
15 0.088203 1 Al pz 46 0.075863 2 O pz
Vector 32 Occ=0.000000D+00 E= 4.264853D-01
MO Center= 1.9D-01, 1.5D-01, 2.6D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 5.388912 3 H s 51 -4.105590 2 O s
53 -3.030878 2 O py 33 -1.875625 1 Al dxy
20 1.614060 1 Al py 19 0.988758 1 Al px
24 -0.917045 1 Al py 52 0.886624 2 O px
23 -0.810036 1 Al px 6 -0.723130 1 Al s
Vector 33 Occ=0.000000D+00 E= 5.185463D-01
MO Center= -1.1D+00, 7.9D-01, 9.2D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.868554 3 H s 6 -2.754092 1 Al s
19 2.220883 1 Al px 23 -2.058808 1 Al px
68 -1.804364 3 H s 70 -1.713903 3 H s
22 1.480265 1 Al s 52 1.179349 2 O px
33 1.091009 1 Al dxy 51 0.525995 2 O s
Vector 34 Occ=0.000000D+00 E= 6.600135D-01
MO Center= 6.5D-01, -8.8D-02, 1.7D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 8.166927 1 Al s 51 -8.140663 2 O s
16 -5.090471 1 Al px 32 2.691111 1 Al dxx
52 -2.639481 2 O px 47 -2.529396 2 O s
19 -2.331368 1 Al px 48 -1.538665 2 O px
23 1.496010 1 Al px 5 1.439497 1 Al s
Vector 35 Occ=0.000000D+00 E= 6.945738D-01
MO Center= -6.3D-01, 3.8D-01, 4.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 4.319776 2 O s 16 4.106196 1 Al px
32 -3.612677 1 Al dxx 6 2.863181 1 Al s
52 2.811692 2 O px 37 -2.221101 1 Al dzz
47 2.181735 2 O s 22 -2.112883 1 Al s
35 -2.079908 1 Al dyy 20 1.513702 1 Al py
Vector 36 Occ=0.000000D+00 E= 7.121020D-01
MO Center= -1.3D+00, 7.2D-01, 7.5D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
76 1.194958 3 H pz 34 -0.651105 1 Al dxz
54 -0.628145 2 O pz 18 0.584015 1 Al pz
21 -0.368122 1 Al pz 25 0.368839 1 Al pz
50 -0.351321 2 O pz 36 -0.180588 1 Al dyz
46 -0.163610 2 O pz 15 -0.159904 1 Al pz
Vector 37 Occ=0.000000D+00 E= 7.685441D-01
MO Center= 3.2D-01, -7.6D-01, -1.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.726029 1 Al s 20 -3.122405 1 Al py
32 -2.329142 1 Al dxx 35 -2.284943 1 Al dyy
24 2.164487 1 Al py 37 -2.166506 1 Al dzz
17 1.960271 1 Al py 22 -1.662518 1 Al s
47 -1.487769 2 O s 5 1.364109 1 Al s
Vector 38 Occ=0.000000D+00 E= 7.883244D-01
MO Center= 6.8D-01, -1.1D-01, 1.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 4.701303 1 Al pz 25 -3.266796 1 Al pz
18 -3.008890 1 Al pz 15 1.934352 1 Al pz
12 -0.292418 1 Al pz 9 -0.165577 1 Al pz
34 0.117858 1 Al dxz 50 0.112991 2 O pz
63 0.112978 2 O dxz 76 0.101233 3 H pz
Vector 39 Occ=0.000000D+00 E= 8.009045D-01
MO Center= 1.2D+00, 3.8D-01, 7.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.203452 1 Al s 16 -2.700808 1 Al px
20 2.701264 1 Al py 19 2.145949 1 Al px
24 -1.901012 1 Al py 17 -1.761673 1 Al py
35 -1.660648 1 Al dyy 37 -1.646339 1 Al dzz
22 -1.533457 1 Al s 23 -1.404516 1 Al px
Vector 40 Occ=0.000000D+00 E= 8.541145D-01
MO Center= -7.3D-02, 1.5D-01, 2.0D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 2.637924 1 Al px 16 -1.822828 1 Al px
20 -1.815067 1 Al py 23 -1.744766 1 Al px
17 1.536243 1 Al py 24 1.224398 1 Al py
13 1.106618 1 Al px 14 -1.044919 1 Al py
68 -1.033791 3 H s 47 1.012136 2 O s
Vector 41 Occ=0.000000D+00 E= 9.307665D-01
MO Center= -7.2D-01, 3.7D-01, 4.0D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 7.956145 2 O s 51 -4.531634 2 O s
6 3.727071 1 Al s 68 -2.806014 3 H s
19 -2.483247 1 Al px 49 2.451916 2 O py
43 -1.915662 2 O s 23 1.786084 1 Al px
75 1.408000 3 H py 48 -1.389299 2 O px
Vector 42 Occ=0.000000D+00 E= 9.533376D-01
MO Center= -9.0D-01, -5.1D-01, -9.7D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 3.139646 2 O s 51 -2.423911 2 O s
49 -2.263299 2 O py 43 -1.465692 2 O s
68 1.323558 3 H s 64 -0.769852 2 O dyy
75 -0.727363 3 H py 61 -0.708108 2 O dxx
66 -0.709614 2 O dzz 69 0.693928 3 H s
Vector 43 Occ=0.000000D+00 E= 9.979137D-01
MO Center= -7.6D-01, -4.5D-02, -2.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.955285 2 O pz 34 0.824213 1 Al dxz
46 -0.820599 2 O pz 54 -0.737027 2 O pz
21 0.412066 1 Al pz 18 -0.321242 1 Al pz
76 -0.303405 3 H pz 28 -0.269058 1 Al dxz
42 -0.252848 2 O pz 25 -0.117745 1 Al pz
Vector 44 Occ=0.000000D+00 E= 1.192657D+00
MO Center= -6.4D-01, 9.4D-04, -1.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 5.759532 2 O s 48 3.754162 2 O px
16 2.985176 1 Al px 5 -2.437444 1 Al s
32 -2.257337 1 Al dxx 43 -1.892117 2 O s
19 -1.825787 1 Al px 6 1.351824 1 Al s
23 1.219549 1 Al px 61 -1.088825 2 O dxx
Vector 45 Occ=0.000000D+00 E= 1.228637D+00
MO Center= 4.7D-01, -8.6D-02, -2.7D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.672627 1 Al dxz 34 -1.501277 1 Al dxz
63 -0.716424 2 O dxz 21 0.663745 1 Al pz
54 -0.578086 2 O pz 30 0.393063 1 Al dyz
25 -0.340323 1 Al pz 50 0.189288 2 O pz
15 0.162121 1 Al pz 36 -0.126885 1 Al dyz
Vector 46 Occ=0.000000D+00 E= 1.239229D+00
MO Center= 1.1D-02, 1.4D-01, 1.9D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.646389 3 H s 75 -1.017672 3 H py
53 -0.854526 2 O py 29 -0.828756 1 Al dyy
31 0.695551 1 Al dzz 6 -0.586671 1 Al s
16 0.581904 1 Al px 52 0.578287 2 O px
20 0.495316 1 Al py 74 0.471649 3 H px
Vector 47 Occ=0.000000D+00 E= 1.247640D+00
MO Center= 6.9D-01, -1.4D-01, -1.7D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 1.886714 1 Al dyz 36 -1.103943 1 Al dyz
28 -0.305099 1 Al dxz 34 0.268112 1 Al dxz
21 -0.215766 1 Al pz 63 0.202288 2 O dxz
54 0.171359 2 O pz 50 -0.169840 2 O pz
76 0.115511 3 H pz 25 0.112205 1 Al pz
Vector 48 Occ=0.000000D+00 E= 1.284939D+00
MO Center= 1.5D-02, 1.7D-01, 2.4D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.199712 3 H s 53 -1.820210 2 O py
51 -1.372671 2 O s 6 -1.121210 1 Al s
27 1.032606 1 Al dxy 52 0.978528 2 O px
33 -0.911156 1 Al dxy 20 0.801147 1 Al py
75 -0.795420 3 H py 19 0.715558 1 Al px
Vector 49 Occ=0.000000D+00 E= 1.292159D+00
MO Center= 3.5D-01, 1.2D-02, 9.6D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.670112 1 Al s 51 -4.030096 2 O s
19 -2.046941 1 Al px 5 1.725733 1 Al s
47 -1.654962 2 O s 16 -1.524421 1 Al px
35 -1.386595 1 Al dyy 23 1.336182 1 Al px
26 -1.264039 1 Al dxx 37 -1.173899 1 Al dzz
Vector 50 Occ=0.000000D+00 E= 1.325784D+00
MO Center= -2.0D-01, 2.1D-01, 2.6D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.049085 1 Al s 51 -2.771717 2 O s
47 2.015154 2 O s 19 -1.470226 1 Al px
68 -1.407446 3 H s 75 1.373643 3 H py
27 1.361311 1 Al dxy 33 -1.321432 1 Al dxy
23 1.159392 1 Al px 49 0.998254 2 O py
Vector 51 Occ=0.000000D+00 E= 1.562355D+00
MO Center= -7.1D-01, 1.3D-01, 3.5D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 1.336828 2 O dyz 63 1.114594 2 O dxz
28 0.692950 1 Al dxz 50 0.564641 2 O pz
76 -0.435754 3 H pz 18 -0.235591 1 Al pz
21 0.226766 1 Al pz 34 0.186835 1 Al dxz
36 -0.173170 1 Al dyz 25 -0.160833 1 Al pz
Vector 52 Occ=0.000000D+00 E= 1.702956D+00
MO Center= -7.5D-01, 2.8D-01, 2.4D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.168809 2 O s 51 2.026871 2 O s
16 1.413471 1 Al px 48 1.302686 2 O px
62 1.283755 2 O dxy 32 -1.054481 1 Al dxx
69 -0.939931 3 H s 27 0.881656 1 Al dxy
74 -0.843850 3 H px 66 -0.826875 2 O dzz
Vector 53 Occ=0.000000D+00 E= 1.718292D+00
MO Center= -8.4D-01, 1.4D-01, 1.6D-04, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -1.429849 2 O dyz 63 1.329028 2 O dxz
76 0.735406 3 H pz 28 0.704893 1 Al dxz
50 -0.259313 2 O pz 15 -0.172707 1 Al pz
34 -0.143646 1 Al dxz 54 -0.120078 2 O pz
21 0.078539 1 Al pz 18 0.066115 1 Al pz
Vector 54 Occ=0.000000D+00 E= 1.907960D+00
MO Center= 7.6D-01, -1.2D-01, -1.5D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 8.542312 1 Al s 6 7.107280 1 Al s
32 -4.044846 1 Al dxx 35 -3.863437 1 Al dyy
37 -3.859317 1 Al dzz 4 -3.011603 1 Al s
29 -2.864433 1 Al dyy 31 -2.878740 1 Al dzz
26 -2.507519 1 Al dxx 22 -1.935721 1 Al s
Vector 55 Occ=0.000000D+00 E= 2.179958D+00
MO Center= -1.0D+00, 1.8D-01, 4.5D-04, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.073718 3 H s 47 -4.744173 2 O s
49 -3.994888 2 O py 48 2.655385 2 O px
75 -2.519833 3 H py 62 1.654672 2 O dxy
74 1.618781 3 H px 64 -1.441344 2 O dyy
69 -1.295959 3 H s 6 1.135046 1 Al s
Vector 56 Occ=0.000000D+00 E= 2.323550D+00
MO Center= -5.9D-01, 8.7D-02, -4.1D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 6.731026 2 O s 5 -1.819914 1 Al s
66 -1.701187 2 O dzz 68 -1.705411 3 H s
13 1.584052 1 Al px 51 -1.432249 2 O s
43 -1.408326 2 O s 62 -1.287847 2 O dxy
6 1.270696 1 Al s 48 1.268701 2 O px
Vector 57 Occ=0.000000D+00 E= 2.547161D+00
MO Center= -1.2D+00, 6.4D-01, 6.7D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.992403 3 H s 69 -1.445048 3 H s
67 -1.391307 3 H s 6 1.176256 1 Al s
61 -1.169333 2 O dxx 47 0.930193 2 O s
19 -0.852632 1 Al px 70 0.853853 3 H s
5 0.800230 1 Al s 23 0.785441 1 Al px
Vector 58 Occ=0.000000D+00 E= 3.047304D+00
MO Center= -9.6D-01, 4.7D-02, -1.4D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 8.102850 2 O s 64 -2.632316 2 O dyy
51 -2.581536 2 O s 61 -2.344872 2 O dxx
66 -2.344127 2 O dzz 43 -1.169633 2 O s
19 -1.102763 1 Al px 69 1.102091 3 H s
16 1.043626 1 Al px 6 0.959668 1 Al s
Vector 59 Occ=0.000000D+00 E= 3.678912D+00
MO Center= -1.4D+00, 8.8D-01, 9.9D-03, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.240570 3 H pz 76 -0.738261 3 H pz
54 0.259586 2 O pz 65 -0.210529 2 O dyz
63 0.181002 2 O dxz 46 0.169936 2 O pz
42 -0.163125 2 O pz 34 0.155539 1 Al dxz
18 -0.086883 1 Al pz 36 0.083081 1 Al dyz
Vector 60 Occ=0.000000D+00 E= 3.805203D+00
MO Center= -1.3D+00, 8.5D-01, 9.4D-03, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -1.039674 3 H px 6 0.999784 1 Al s
51 -0.881206 2 O s 5 0.752034 1 Al s
72 -0.704418 3 H py 74 0.680059 3 H px
52 -0.667747 2 O px 48 -0.581823 2 O px
75 0.528559 3 H py 19 -0.459689 1 Al px
Vector 61 Occ=0.000000D+00 E= 4.001942D+00
MO Center= -1.3D+00, 6.5D-01, 6.7D-03, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.645658 3 H s 47 -1.443926 2 O s
72 1.028286 3 H py 68 -0.883640 3 H s
64 0.845180 2 O dyy 62 -0.802027 2 O dxy
71 -0.701794 3 H px 6 -0.667783 1 Al s
53 -0.656493 2 O py 49 0.637375 2 O py
Vector 62 Occ=0.000000D+00 E= 4.875010D+00
MO Center= -9.4D-01, 6.6D-02, -1.1D-03, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 1.545843 2 O pz 42 -1.266342 2 O pz
50 -1.010498 2 O pz 54 0.337343 2 O pz
21 -0.208711 1 Al pz 73 -0.200672 3 H pz
76 0.172066 3 H pz 34 -0.164843 1 Al dxz
18 0.124560 1 Al pz 25 0.073715 1 Al pz
Vector 63 Occ=0.000000D+00 E= 4.997406D+00
MO Center= -9.1D-01, 8.3D-02, -7.9D-04, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.082105 2 O s 48 1.612971 2 O px
44 -1.449943 2 O px 16 1.226083 1 Al px
40 1.108704 2 O px 32 -1.032624 1 Al dxx
45 -0.774859 2 O py 51 0.708733 2 O s
41 0.609990 2 O py 19 -0.592766 1 Al px
Vector 64 Occ=0.000000D+00 E= 5.647989D+00
MO Center= -9.8D-01, 2.5D-01, 1.6D-03, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.598437 2 O py 68 -1.354791 3 H s
41 -1.029584 2 O py 62 -1.011650 2 O dxy
44 -0.925144 2 O px 64 0.798299 2 O dyy
72 0.785804 3 H py 47 0.666717 2 O s
5 0.661140 1 Al s 40 0.586316 2 O px
Vector 65 Occ=0.000000D+00 E= 6.223471D+00
MO Center= 6.6D-01, -1.1D-01, -1.3D-04, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
5 4.705323 1 Al s 6 3.105140 1 Al s
3 -2.577207 1 Al s 26 -2.092663 1 Al dxx
29 -2.000505 1 Al dyy 31 -2.002803 1 Al dzz
35 -1.734270 1 Al dyy 37 -1.736382 1 Al dzz
32 -1.703477 1 Al dxx 4 1.489848 1 Al s
Vector 66 Occ=0.000000D+00 E= 6.646494D+00
MO Center= -9.2D-01, 6.4D-02, -1.1D-03, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.431547 2 O dxz 59 1.339469 2 O dyz
63 -0.715858 2 O dxz 65 -0.684059 2 O dyz
34 -0.168514 1 Al dxz 50 -0.146267 2 O pz
18 0.117255 1 Al pz 76 0.110507 3 H pz
21 -0.086341 1 Al pz 36 0.078403 1 Al dyz
Vector 67 Occ=0.000000D+00 E= 6.701645D+00
MO Center= -9.1D-01, 7.1D-02, -9.8D-04, r^2= 3.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.287568 2 O dxy 51 -0.827535 2 O s
60 -0.827331 2 O dzz 62 -0.696331 2 O dxy
47 -0.661031 2 O s 58 0.612174 2 O dyy
6 0.551861 1 Al s 5 0.519992 1 Al s
66 0.511873 2 O dzz 16 -0.399568 1 Al px
Vector 68 Occ=0.000000D+00 E= 6.738780D+00
MO Center= -9.2D-01, 5.5D-02, -1.2D-03, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 -1.450356 2 O dyz 57 1.353214 2 O dxz
65 0.847467 2 O dyz 63 -0.779705 2 O dxz
76 -0.210711 3 H pz 28 -0.105058 1 Al dxz
34 -0.088129 1 Al dxz 21 -0.075714 1 Al pz
50 0.065177 2 O pz 25 0.058833 1 Al pz
Vector 69 Occ=0.000000D+00 E= 7.082353D+00
MO Center= -9.1D-01, 5.4D-02, -1.2D-03, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 2.257581 2 O s 55 -1.079969 2 O dxx
56 0.828012 2 O dxy 5 -0.821510 1 Al s
66 -0.788113 2 O dzz 48 0.758492 2 O px
13 0.653373 1 Al px 60 0.649876 2 O dzz
64 -0.651164 2 O dyy 62 -0.622448 2 O dxy
Vector 70 Occ=0.000000D+00 E= 7.199315D+00
MO Center= -9.3D-01, 7.2D-02, -1.0D-03, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.151108 3 H s 47 -1.914823 2 O s
49 -1.434347 2 O py 56 -1.304556 2 O dxy
62 1.141243 2 O dxy 48 1.085812 2 O px
75 -0.965844 3 H py 58 0.938014 2 O dyy
64 -0.757119 2 O dyy 74 0.536329 3 H px
Vector 71 Occ=0.000000D+00 E= 7.750208D+00
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.286090 1 Al pz 21 -1.160417 1 Al pz
9 -1.151735 1 Al pz 15 -0.942605 1 Al pz
18 0.820271 1 Al pz 25 0.810731 1 Al pz
63 0.150673 2 O dxz 57 -0.123891 2 O dxz
65 -0.034455 2 O dyz 59 0.028590 2 O dyz
Vector 72 Occ=0.000000D+00 E= 7.763075D+00
MO Center= 7.1D-01, -1.2D-01, -2.5D-04, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.269816 1 Al py 8 -1.134822 1 Al py
20 -1.128272 1 Al py 14 -0.943415 1 Al py
17 0.823654 1 Al py 24 0.789238 1 Al py
62 0.236781 2 O dxy 16 0.217238 1 Al px
10 0.206019 1 Al px 56 -0.189317 2 O dxy
Vector 73 Occ=0.000000D+00 E= 7.982589D+00
MO Center= 7.2D-01, -1.2D-01, -2.2D-04, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -1.347390 1 Al px 10 1.329366 1 Al px
7 -1.140236 1 Al px 19 -0.983773 1 Al px
16 0.933427 1 Al px 23 0.711941 1 Al px
5 0.697414 1 Al s 47 -0.583783 2 O s
48 -0.404088 2 O px 51 0.345755 2 O s
Vector 74 Occ=0.000000D+00 E= 1.744924D+01
MO Center= -9.3D-01, 5.2D-02, -1.3D-03, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.888486 2 O s 47 5.423394 2 O s
55 -3.302081 2 O dxx 60 -3.311967 2 O dzz
58 -3.291672 2 O dyy 61 -2.590869 2 O dxx
64 -2.594116 2 O dyy 66 -2.570093 2 O dzz
39 -1.983765 2 O s 51 -1.590370 2 O s
Vector 75 Occ=0.000000D+00 E= 6.610249D+01
MO Center= -9.3D-01, 5.2D-02, -1.3D-03, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.396706 2 O s 47 5.293355 2 O s
39 -4.293437 2 O s 38 2.702282 2 O s
64 -2.313243 2 O dyy 55 -2.300669 2 O dxx
60 -2.307373 2 O dzz 58 -2.292688 2 O dyy
61 -2.297630 2 O dxx 66 -2.270463 2 O dzz
Vector 76 Occ=0.000000D+00 E= 1.219829D+02
MO Center= 7.2D-01, -1.2D-01, -2.3D-04, r^2= 4.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.879380 1 Al s 1 -1.562652 1 Al s
3 -1.398321 1 Al s 5 0.927535 1 Al s
4 0.673654 1 Al s 6 0.614905 1 Al s
26 -0.445187 1 Al dxx 29 -0.428193 1 Al dyy
31 -0.428284 1 Al dzz 32 -0.356162 1 Al dxx
center of mass
--------------
x = 0.14192475 y = -0.06344208 z = -0.00061697
moments of inertia (a.u.)
------------------
4.644942160016 16.180944297741 0.003395763637
16.180944297741 105.654263693521 -0.032330490132
0.003395763637 -0.032330490132 110.298271435605
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -10.000000 -10.000000 22.000000
1 1 0 0 4.502955 1.691263 1.691263 1.120430
1 0 1 0 -0.038102 0.184132 0.184132 -0.406366
1 0 0 1 0.009147 0.006315 0.006315 -0.003483
2 2 0 0 -0.948838 -28.424351 -28.424351 55.899865
2 1 1 0 -3.270850 3.595827 3.595827 -10.462505
2 1 0 1 -0.032950 -0.001616 -0.001616 -0.029717
2 0 2 0 -5.556819 -4.738094 -4.738094 3.919369
2 0 1 1 0.023818 -0.005271 -0.005271 0.034359
2 0 0 2 -7.689518 -3.844978 -3.844978 0.000439
Task times cpu: 4.0s wall: 4.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-Al1H1O1-85021.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 10 is plotted
max element 0.57277850277151710
Task times cpu: 0.9s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-pbe-Al1H1O1-85021.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 11 is plotted
max element 0.25451024239375181
Task times cpu: 0.8s wall: 0.8s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 4089 4089 2.54e+06 2.30e+04 2.66e+04 0 0 4.23e+04
number of processes/call 1.01e+00 1.48e+00 1.25e+00 0.00e+00 0.00e+00
bytes total: 9.12e+08 5.11e+07 2.22e+08 0.00e+00 0.00e+00 3.39e+05
bytes remote: 4.66e+08 2.10e+07 6.65e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 453840 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 24 55
current total bytes 0 0
maximum total bytes 80152 32968728
maximum total K-bytes 81 32969
maximum total M-bytes 1 33
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin,
P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein,
D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 123.1s wall: 133.8s
# MYMACHINENAME: Eric Bylaska - we29676.emsl.pnl.gov :MYMACHINENAME