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=80646 datafilename=mo_orbital_nwchemarrows-2025-4-25-20-47-189498.out-465355-2025-5-6-15:38:21
argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-189498/nwchemarrows-2025-4-25-20-47-189498.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-189498
scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-189498
######################### START NWCHEM INPUT DECK - NWJOB 189498 ########################
#
# NWChemJobId: 680b2cc781b5a2eea067ba6e
#
# NWChem Input Generation (tnt_submit5) - The current time is Thu Apr 24 23:33:35 2025
# - adding tag homolumoresubmitjob:80646:homolumoresubmitjob osmiles:CO:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 189498
# - mformula = C1H4O1
# - name = /srv/arrows/Projects/Work/homolumo-80646.xyz theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients}
# - smiles = CO
# - csmiles = CO
# - InChI = InChI=1S/CH4O/c1-2/h2H,1H3
# - InChIKey = OKKJLVBELUTLKV-UHFFFAOYSA-N
# - pubchem_cid = 887
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = m06-2x
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = m06-2x
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = 0
# - 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
#
#
#
#
# O ___________ H
#
#
#
#
#
# /
# /
# /
# /
# /
# /
# |
# /
# /
# /
# /
# H ____________________
# |\__
# | \__
# | \_
# | \__
# | \__
# | \__
# |
# |
# |
# | H
# |
# |
# |
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# H
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#
title "swnc: cb theory=dft xc=m06-2x formula=C1H4O1 charge=0 mult=1"
#machinejob:Shirky
#vtag= homolumoresubmitjob:80646:homolumoresubmitjob osmiles:CO:osmiles
echo
start dft-m06-2x-189498
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
C -0.664164 0.026226 -0.020000
O 0.750532 0.048472 -0.036983
H -1.062596 0.174298 0.985732
H -1.062610 -0.904580 -0.428669
H -1.000157 0.847748 -0.646637
H 1.079208 -0.666722 0.508590
end
basis "ao basis" cartesian print
C library 6-311++G(2d,2p)
H library 6-311++G(2d,2p)
O library 6-311++G(2d,2p)
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 1
xc m06-2x
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 1.576000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-m06-2x-189498.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
9
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-m06-2x-189498.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 lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 189498 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.3
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
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 = bsc120c-pg0-8
program = /opt/nwchem/bin/nwchem
date = Tue May 6 22:03:19 2025
compiled = Sun_Oct_20_01:57:29_2024
source = /nwchem
nwchem branch = 7.2.3
nwchem revision = v7.2.0-beta1-1251-g8b10b93970
ga revision = v5.8.2-185-g339b4f1e
use scalapack = T
input = /anfhome/eric.bylaska/Work/SNWC/arrows-189498/nwchemarrows-2025-4-25-20-47-189498.nw
prefix = dft-m06-2x-189498.
data base = /anfhome/eric.bylaska/Work/SNWC/arrows-189498/dft-m06-2x-189498.db
status = startup
nproc = 119
time left = -1s
Memory information
------------------
heap = 96847642 doubles = 738.9 Mbytes
stack = 96847643 doubles = 738.9 Mbytes
global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack)
total = 249036796 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-189498
0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-189498
NWChem Input Module
-------------------
swnc: cb theory=dft xc=m06-2x formula=C1H4O1 charge=0 mult=1
------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.66267050 0.02645511 -0.02017511
2 O 8.0000 0.75202550 0.04870111 -0.03715811
3 H 1.0000 -1.06110250 0.17452711 0.98555689
4 H 1.0000 -1.06111650 -0.90435089 -0.42884411
5 H 1.0000 -0.99866350 0.84797711 -0.64681211
6 H 1.0000 1.08070150 -0.66649289 0.50841489
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 40.4302309438
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
6
geometry
C -0.66267050 0.02645511 -0.02017511
O 0.75202550 0.04870111 -0.03715811
H -1.06110250 0.17452711 0.98555689
H -1.06111650 -0.90435089 -0.42884411
H -0.99866350 0.84797711 -0.64681211
H 1.08070150 -0.66649289 0.50841489
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.67391 | 1.41497
3 H | 1 C | 2.06333 | 1.09187
4 H | 1 C | 2.06333 | 1.09187
5 H | 1 C | 2.05317 | 1.08649
6 H | 2 O | 1.80978 | 0.95770
------------------------------------------------------------------------------
number of included internuclear distances: 5
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 C | 3 H | 111.95
2 O | 1 C | 4 H | 111.95
2 O | 1 C | 5 H | 106.88
3 H | 1 C | 4 H | 109.10
3 H | 1 C | 5 H | 108.41
4 H | 1 C | 5 H | 108.41
1 C | 2 O | 6 H | 108.94
------------------------------------------------------------------------------
number of included internuclear angles: 7
==============================================================================
library name resolved from: environment
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=m06-2x formula=C1H4O1 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
O 6-311++G(2d,2p) 11 29 5s4p2d
in cosmo_initialize ...
solvent parameters
solvname_short: unkn
solvname_long: unknown
dielec: 78.4000
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.25226567 0.04999291 -0.03812543 2.096
2 1.42112213 0.09203176 -0.07021865 1.576
3 -2.00519297 0.32980842 1.86243247 1.172
4 -2.00521943 -1.70897538 -0.81039786 1.172
5 -1.88720037 1.60244438 -1.22229766 1.172
6 2.04222971 -1.25948893 0.96076483 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 101, 0 ) 0
2 ( 58, 0 ) 0
3 ( 30, 0 ) 0
4 ( 30, 0 ) 0
5 ( 31, 0 ) 0
6 ( 58, 0 ) 0
number of -cosmo- surface points = 308
molecular surface = 63.838 angstrom**2
molecular volume = 38.224 angstrom**3
G(cav/disp) = 1.179 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 2.096
2 8.000 1.576
3 1.000 1.172
4 1.000 1.172
5 1.000 1.172
6 1.000 1.172
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 6
No. of electrons : 18
Alpha electrons : 9
Beta electrons : 9
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 98
number of shells: 46
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 11.0 434
O 0.60 49 10.0 434
H 0.35 45 12.0 434
Grid pruning is: on
Number of quadrature shells: 278
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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: -114.44617625
Non-variational initial energy
------------------------------
Total energy = -115.340467
1-e energy = -234.931803
2-e energy = 79.161105
HOMO = -0.382364
LUMO = 0.022567
Time after variat. SCF: 2.4
Time prior to 1st pass: 2.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96843290
Stack Space remaining (MW): 96.85 96846956
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -115.6713499081 -1.56D+02 5.42D-03 5.21D-01 2.7
d= 0,ls=0.0,diis 2 -115.6817067460 -1.04D-02 2.55D-03 3.44D-01 2.9
d= 0,ls=0.0,diis 3 -115.7083956154 -2.67D-02 5.85D-04 3.02D-02 3.0
d= 0,ls=0.0,diis 4 -115.7107054873 -2.31D-03 1.07D-04 2.08D-04 3.2
d= 0,ls=0.0,diis 5 -115.7107268795 -2.14D-05 3.22D-05 2.67D-05 3.3
Resetting Diis
d= 0,ls=0.0,diis 6 -115.7107297254 -2.85D-06 7.66D-06 1.88D-06 3.4
d= 0,ls=0.0,diis 7 -115.7107299535 -2.28D-07 1.76D-06 3.33D-08 3.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.84 96842034
Stack Space remaining (MW): 96.85 96846956
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -115.7200145307 -9.28D-03 1.18D-03 6.02D-03 3.9
d= 0,ls=0.0,diis 2 -115.7214496737 -1.44D-03 3.04D-04 1.72D-03 4.1
d= 0,ls=0.0,diis 3 -115.7215913507 -1.42D-04 1.30D-04 6.72D-04 4.3
d= 0,ls=0.0,diis 4 -115.7216536618 -6.23D-05 4.31D-05 1.91D-05 4.5
d= 0,ls=0.0,diis 5 -115.7216564442 -2.78D-06 8.93D-06 1.70D-06 4.7
d= 0,ls=0.0,diis 6 -115.7216566443 -2.00D-07 2.66D-06 2.49D-07 4.9
Total DFT energy = -115.721656644273
One electron energy = -237.373340503232
Coulomb energy = 96.545781147955
Exchange-Corr. energy = -15.464502600217
Nuclear repulsion energy = 40.430230943757
COSMO energy = 0.140174367464
Numeric. integr. density = 18.000002052388
Total iterative time = 2.5s
COSMO solvation results
-----------------------
gas phase energy = -115.710729953465
sol phase energy = -115.721656644273
(electrostatic) solvation energy = 0.010926690808 ( 6.86 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.963412D+01
MO Center= 7.5D-01, 4.9D-02, -3.7D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553963 2 O s 31 0.464617 2 O s
Vector 2 Occ=2.000000D+00 E=-1.057792D+01
MO Center= -6.6D-01, 2.6D-02, -2.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566458 1 C s 2 0.453531 1 C s
10 0.056538 1 C s 6 0.029306 1 C s
Vector 3 Occ=2.000000D+00 E=-1.150951D+00
MO Center= 5.8D-01, -5.5D-02, 4.2D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.511540 2 O s 39 0.319441 2 O s
31 -0.173224 2 O s 6 0.135503 1 C s
30 -0.111805 2 O s 89 0.089171 6 H s
7 0.066235 1 C px 2 -0.057449 1 C s
90 0.055484 6 H s 3 0.045221 1 C px
Vector 4 Occ=2.000000D+00 E=-7.779946D-01
MO Center= -4.2D-01, 1.5D-02, -1.2D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.435803 1 C s 2 -0.149559 1 C s
10 0.148852 1 C s 35 -0.148067 2 O s
39 -0.144371 2 O s 36 -0.135895 2 O px
1 -0.097402 1 C s 32 -0.092025 2 O px
79 0.089650 5 H s 60 0.086025 3 H s
Vector 5 Occ=2.000000D+00 E=-5.906954D-01
MO Center= 1.5D-01, -9.8D-02, 7.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.202687 2 O py 90 -0.177402 6 H s
39 0.155949 2 O s 38 -0.154652 2 O pz
36 -0.151248 2 O px 7 0.145535 1 C px
33 0.139303 2 O py 41 0.138607 2 O py
89 -0.131191 6 H s 35 0.109686 2 O s
Vector 6 Occ=2.000000D+00 E=-5.192254D-01
MO Center= -3.3D-01, -8.1D-02, 6.2D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.207521 1 C pz 38 0.179886 2 O pz
8 0.158094 1 C py 42 0.157016 2 O pz
60 0.157660 3 H s 70 -0.157702 4 H s
5 0.141098 1 C pz 37 0.137079 2 O py
34 0.121103 2 O pz 13 0.119251 1 C pz
Vector 7 Occ=2.000000D+00 E=-5.061724D-01
MO Center= -9.3D-03, 2.1D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.272671 2 O px 40 0.228426 2 O px
7 -0.189569 1 C px 32 0.181564 2 O px
80 0.174466 5 H s 8 0.135419 1 C py
79 0.128450 5 H s 3 -0.124258 1 C px
9 -0.102955 1 C pz 39 0.103289 2 O s
Vector 8 Occ=2.000000D+00 E=-4.156599D-01
MO Center= -1.1D-01, 1.3D-01, -1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.196924 2 O s 80 -0.195805 5 H s
37 0.194643 2 O py 8 -0.170429 1 C py
41 0.161579 2 O py 38 -0.148429 2 O pz
90 -0.140205 6 H s 33 0.134252 2 O py
9 0.130059 1 C pz 79 -0.129396 5 H s
Vector 9 Occ=2.000000D+00 E=-3.616294D-01
MO Center= 1.9D-01, -4.8D-02, 3.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.295886 2 O pz 42 0.294968 2 O pz
37 0.225771 2 O py 41 0.225039 2 O py
34 0.200963 2 O pz 33 0.153328 2 O py
60 -0.148572 3 H s 70 0.148661 4 H s
9 -0.122606 1 C pz 13 -0.108518 1 C pz
Vector 10 Occ=0.000000D+00 E= 1.848764D-03
MO Center= -2.6D-01, -4.1D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.811512 1 C s 62 -1.323035 3 H s
72 -1.323255 4 H s 82 -1.127312 5 H s
92 -0.835525 6 H s 15 -0.253367 1 C px
44 0.197776 2 O px 61 -0.151518 3 H s
71 -0.150254 4 H s 6 0.148654 1 C s
Vector 11 Occ=0.000000D+00 E= 2.384346D-02
MO Center= -2.1D-01, -6.1D-02, 4.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.402459 1 C s 82 -1.991955 5 H s
92 1.555401 6 H s 43 -0.922754 2 O s
72 -0.707625 4 H s 62 -0.686820 3 H s
16 0.320585 1 C py 17 -0.247644 1 C pz
11 0.141185 1 C px 35 -0.139209 2 O s
Vector 12 Occ=0.000000D+00 E= 3.733092D-02
MO Center= -1.4D+00, -7.5D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.413315 4 H s 62 3.282705 3 H s
17 -0.727532 1 C pz 16 -0.597295 1 C py
71 0.456201 4 H s 61 -0.446460 3 H s
82 0.125295 5 H s 13 0.097449 1 C pz
12 0.080098 1 C py 9 -0.053331 1 C pz
Vector 13 Occ=0.000000D+00 E= 3.767848D-02
MO Center= -1.2D+00, 6.9D-01, -4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.341505 5 H s 62 -2.075858 3 H s
72 -1.854847 4 H s 14 1.267812 1 C s
43 -0.864625 2 O s 16 -0.649208 1 C py
10 0.562932 1 C s 15 0.543619 1 C px
81 -0.542212 5 H s 17 0.532773 1 C pz
Vector 14 Occ=0.000000D+00 E= 7.502257D-02
MO Center= -1.3D-01, -4.3D-02, 3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -2.886768 6 H s 14 2.743495 1 C s
15 2.601843 1 C px 43 -2.345790 2 O s
82 -2.322596 5 H s 62 1.822011 3 H s
72 1.812390 4 H s 10 1.048644 1 C s
16 0.735823 1 C py 44 0.665096 2 O px
Vector 15 Occ=0.000000D+00 E= 9.954472D-02
MO Center= -3.7D-01, -6.9D-01, 5.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 5.336975 5 H s 16 -3.419179 1 C py
17 2.637967 1 C pz 62 -2.418016 3 H s
72 -2.357794 4 H s 92 -1.402333 6 H s
81 1.140727 5 H s 43 -1.075767 2 O s
91 0.969044 6 H s 14 0.855242 1 C s
Vector 16 Occ=0.000000D+00 E= 1.010116D-01
MO Center= -7.9D-01, 4.5D-01, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.289332 4 H s 62 5.256453 3 H s
17 -3.661252 1 C pz 16 -2.819106 1 C py
71 -1.037923 4 H s 61 1.029879 3 H s
46 0.421341 2 O pz 45 0.326236 2 O py
70 0.148534 4 H s 60 -0.147639 3 H s
Vector 17 Occ=0.000000D+00 E= 1.345282D-01
MO Center= -1.7D+00, 9.1D-02, -6.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.326561 1 C s 82 -4.096533 5 H s
62 -3.360520 3 H s 72 -3.352334 4 H s
43 -2.424646 2 O s 81 -1.458510 5 H s
15 -1.259029 1 C px 61 -1.246311 3 H s
71 -1.242706 4 H s 44 0.616288 2 O px
Vector 18 Occ=0.000000D+00 E= 1.866101D-01
MO Center= 9.6D-01, 9.9D-02, -7.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.307096 1 C s 14 3.731397 1 C s
43 -3.203137 2 O s 44 2.175563 2 O px
6 -1.430546 1 C s 45 1.368156 2 O py
92 -1.316152 6 H s 91 1.282983 6 H s
61 -1.276279 3 H s 71 -1.277629 4 H s
Vector 19 Occ=0.000000D+00 E= 2.000732D-01
MO Center= 4.6D-01, -3.4D-01, 2.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.907509 1 C s 39 2.025552 2 O s
43 -1.782879 2 O s 92 1.158509 6 H s
81 0.940190 5 H s 91 -0.879197 6 H s
82 -0.870393 5 H s 12 -0.697164 1 C py
61 -0.698806 3 H s 71 -0.684797 4 H s
Vector 20 Occ=0.000000D+00 E= 2.119580D-01
MO Center= -1.4D-01, -2.1D-01, 1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -2.082512 4 H s 61 2.057110 3 H s
13 -1.501505 1 C pz 12 -1.184346 1 C py
46 1.131595 2 O pz 72 1.099235 4 H s
62 -1.025039 3 H s 45 0.881603 2 O py
17 -0.520141 1 C pz 70 -0.519777 4 H s
Vector 21 Occ=0.000000D+00 E= 2.150751D-01
MO Center= -6.9D-01, 4.3D-01, -3.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 3.768034 5 H s 14 3.628913 1 C s
62 -2.495429 3 H s 72 -2.468692 4 H s
81 -2.446279 5 H s 91 -2.352829 6 H s
10 2.011065 1 C s 16 -1.692137 1 C py
12 1.334301 1 C py 17 1.275483 1 C pz
Vector 22 Occ=0.000000D+00 E= 2.324977D-01
MO Center= -3.8D-01, -2.3D-01, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 3.246692 3 H s 72 -3.236153 4 H s
17 -1.843673 1 C pz 71 1.439987 4 H s
61 -1.428916 3 H s 16 -1.405295 1 C py
46 1.183588 2 O pz 45 0.915355 2 O py
13 0.609228 1 C pz 12 0.461625 1 C py
Vector 23 Occ=0.000000D+00 E= 2.364088D-01
MO Center= 3.9D-01, 1.6D-01, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -5.421276 6 H s 43 5.020803 2 O s
81 2.689705 5 H s 14 -2.671017 1 C s
10 -2.310345 1 C s 45 -2.113037 2 O py
46 1.614407 2 O pz 82 1.226575 5 H s
44 1.202197 2 O px 39 -1.020680 2 O s
Vector 24 Occ=0.000000D+00 E= 2.589491D-01
MO Center= -2.2D-01, -2.0D-01, 1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.803786 1 C s 10 4.274952 1 C s
61 -3.601115 3 H s 71 -3.591505 4 H s
91 -3.282483 6 H s 45 -2.014019 2 O py
92 -1.771538 6 H s 82 -1.691141 5 H s
46 1.536886 2 O pz 81 -1.368000 5 H s
Vector 25 Occ=0.000000D+00 E= 2.876245D-01
MO Center= -1.9D-01, 3.4D-02, -2.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.644231 2 O s 14 4.004197 1 C s
81 -2.509598 5 H s 15 -2.255152 1 C px
44 -2.149914 2 O px 91 -1.980020 6 H s
61 -1.961741 3 H s 71 -1.959930 4 H s
62 -1.931701 3 H s 72 -1.937795 4 H s
Vector 26 Occ=0.000000D+00 E= 3.465692D-01
MO Center= 1.0D-01, 2.3D-01, -1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.859502 1 C s 43 -11.693562 2 O s
10 8.517186 1 C s 82 -2.859139 5 H s
91 2.468330 6 H s 44 2.411290 2 O px
11 2.353749 1 C px 81 -2.291840 5 H s
62 -1.707534 3 H s 72 -1.707560 4 H s
Vector 27 Occ=0.000000D+00 E= 4.527852D-01
MO Center= -6.5D-01, -3.2D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.942766 1 C s 81 -1.880541 5 H s
16 1.817722 1 C py 82 -1.565600 5 H s
17 -1.399981 1 C pz 80 1.393402 5 H s
14 -1.283991 1 C s 12 -1.036705 1 C py
92 0.889320 6 H s 39 -0.877016 2 O s
Vector 28 Occ=0.000000D+00 E= 4.591988D-01
MO Center= -7.5D-01, 2.3D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.677997 1 C pz 71 1.466889 4 H s
61 -1.459007 3 H s 72 1.424216 4 H s
62 -1.416731 3 H s 16 1.292635 1 C py
70 -1.223526 4 H s 60 1.216931 3 H s
13 -0.974016 1 C pz 12 -0.748852 1 C py
Vector 29 Occ=0.000000D+00 E= 5.517863D-01
MO Center= 2.6D-01, -3.2D-01, 2.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.373207 1 C s 14 5.019485 1 C s
91 -4.575882 6 H s 6 -2.814927 1 C s
61 -2.596324 3 H s 71 -2.596057 4 H s
44 1.978592 2 O px 11 1.622024 1 C px
27 -1.624530 1 C dyy 82 -1.618647 5 H s
Vector 30 Occ=0.000000D+00 E= 5.680793D-01
MO Center= -8.8D-01, 2.6D-01, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 21.021072 1 C s 6 -6.491962 1 C s
43 -5.913648 2 O s 24 -3.614647 1 C dxx
29 -3.418900 1 C dzz 27 -3.360972 1 C dyy
81 -3.374351 5 H s 14 2.916042 1 C s
61 -2.869860 3 H s 71 -2.879579 4 H s
Vector 31 Occ=0.000000D+00 E= 5.836279D-01
MO Center= -7.7D-01, -1.4D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.556151 1 C s 10 5.845980 1 C s
43 -5.728047 2 O s 11 4.398420 1 C px
39 -3.249707 2 O s 44 2.037833 2 O px
6 -1.690399 1 C s 91 1.584929 6 H s
62 -1.389986 3 H s 72 -1.393360 4 H s
Vector 32 Occ=0.000000D+00 E= 5.935220D-01
MO Center= -1.1D+00, -1.8D-01, 1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.507394 1 C pz 62 2.498728 3 H s
72 -2.497712 4 H s 61 -2.336109 3 H s
71 2.324234 4 H s 12 1.915772 1 C py
17 -1.180386 1 C pz 16 -0.903336 1 C py
26 -0.862280 1 C dxz 60 -0.828911 3 H s
Vector 33 Occ=0.000000D+00 E= 6.210830D-01
MO Center= -2.8D-01, -1.8D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.899544 6 H s 82 2.799949 5 H s
12 2.502951 1 C py 13 -1.912652 1 C pz
61 1.646110 3 H s 71 1.641328 4 H s
81 -1.639197 5 H s 62 -1.415772 3 H s
80 -1.420864 5 H s 72 -1.413793 4 H s
Vector 34 Occ=0.000000D+00 E= 6.403461D-01
MO Center= -5.3D-01, -2.4D-01, 1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.357677 1 C pz 12 1.784467 1 C py
71 1.653243 4 H s 61 -1.624291 3 H s
60 -0.996870 3 H s 70 0.985361 4 H s
62 0.835889 3 H s 72 -0.820937 4 H s
77 0.551470 4 H py 68 0.533833 3 H pz
Vector 35 Occ=0.000000D+00 E= 6.451775D-01
MO Center= -4.2D-01, 1.2D-01, -9.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.030696 1 C s 81 -2.673937 5 H s
10 2.592666 1 C s 61 -1.510479 3 H s
71 -1.482476 4 H s 12 1.208443 1 C py
72 -0.965822 4 H s 62 -0.951335 3 H s
13 -0.890224 1 C pz 6 -0.797230 1 C s
Vector 36 Occ=0.000000D+00 E= 7.023695D-01
MO Center= -4.0D-01, 1.3D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.649719 1 C s 14 -3.844166 1 C s
43 -3.133656 2 O s 6 -3.005715 1 C s
11 2.131748 1 C px 39 -1.918259 2 O s
27 -1.764022 1 C dyy 29 -1.754349 1 C dzz
91 1.416563 6 H s 24 -1.314086 1 C dxx
Vector 37 Occ=0.000000D+00 E= 7.495912D-01
MO Center= 7.3D-01, -4.4D-01, 3.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.880247 6 H pz 97 0.671355 6 H py
60 -0.448134 3 H s 70 0.449051 4 H s
62 -0.386292 3 H s 72 0.384411 4 H s
27 -0.381115 1 C dyy 29 0.381411 1 C dzz
26 -0.323964 1 C dxz 17 0.313052 1 C pz
Vector 38 Occ=0.000000D+00 E= 8.476681D-01
MO Center= 4.2D-01, -1.4D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.042332 1 C s 43 -2.802544 2 O s
39 2.619801 2 O s 90 -2.229695 6 H s
41 -1.890722 2 O py 6 -1.851906 1 C s
91 1.500974 6 H s 45 1.457561 2 O py
42 1.442313 2 O pz 80 1.395913 5 H s
Vector 39 Occ=0.000000D+00 E= 9.110224D-01
MO Center= -1.0D+00, -3.6D-03, 2.6D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.779576 3 H py 78 0.726666 4 H pz
88 -0.557749 5 H pz 87 -0.425242 5 H py
77 -0.300310 4 H py 60 -0.114210 3 H s
70 0.114526 4 H s 26 -0.107808 1 C dxz
68 -0.097524 3 H pz 29 0.095970 1 C dzz
Vector 40 Occ=0.000000D+00 E= 9.957662D-01
MO Center= -4.4D-02, 2.4D-02, -1.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.673828 2 O s 90 -2.911672 6 H s
41 -2.003398 2 O py 43 -1.770996 2 O s
42 1.528240 2 O pz 97 -1.132199 6 H py
80 0.914658 5 H s 98 0.863384 6 H pz
28 0.820312 1 C dyz 14 0.785984 1 C s
Vector 41 Occ=0.000000D+00 E= 1.033955D+00
MO Center= 8.5D-01, 6.9D-02, -5.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.445840 1 C s 14 5.347001 1 C s
43 -4.596029 2 O s 40 3.213968 2 O px
11 2.639839 1 C px 81 -1.207244 5 H s
61 -1.199140 3 H s 71 -1.199555 4 H s
24 1.096185 1 C dxx 82 -1.029408 5 H s
Vector 42 Occ=0.000000D+00 E= 1.063841D+00
MO Center= -6.6D-01, 1.6D-02, -1.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.687989 1 C pz 12 1.287348 1 C py
60 -0.856452 3 H s 70 0.855987 4 H s
66 -0.649696 3 H px 76 0.650205 4 H px
88 -0.627068 5 H pz 87 -0.478096 5 H py
78 -0.448318 4 H pz 61 -0.436754 3 H s
Vector 43 Occ=0.000000D+00 E= 1.093693D+00
MO Center= 2.0D-01, 1.9D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.490055 2 O s 43 -6.073423 2 O s
14 4.070093 1 C s 35 -2.760817 2 O s
40 -2.020711 2 O px 91 1.581678 6 H s
53 -1.353682 2 O dxx 56 -1.353848 2 O dyy
58 -1.319444 2 O dzz 6 -1.284541 1 C s
Vector 44 Occ=0.000000D+00 E= 1.120712D+00
MO Center= 4.7D-02, 1.7D-03, -1.2D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.899876 1 C dxz 25 1.450177 1 C dxy
42 -1.365867 2 O pz 60 1.208338 3 H s
70 -1.208564 4 H s 41 -1.041755 2 O py
61 -0.657080 3 H s 71 0.657604 4 H s
27 0.611781 1 C dyy 29 -0.611944 1 C dzz
Vector 45 Occ=0.000000D+00 E= 1.158753D+00
MO Center= -8.6D-01, 1.3D-01, -9.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.101313 1 C px 39 -2.070677 2 O s
86 -1.328595 5 H px 27 1.247635 1 C dyy
29 1.250803 1 C dzz 40 1.178028 2 O px
6 1.172023 1 C s 12 1.046474 1 C py
80 -0.929031 5 H s 66 -0.911811 3 H px
Vector 46 Occ=0.000000D+00 E= 1.162209D+00
MO Center= 1.2D-01, 5.5D-03, -4.5D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 1.519753 3 H s 70 -1.516491 4 H s
13 -1.314892 1 C pz 17 1.135443 1 C pz
62 -1.131496 3 H s 72 1.133091 4 H s
42 1.056297 2 O pz 29 -1.043987 1 C dzz
27 1.035940 1 C dyy 12 -1.007018 1 C py
Vector 47 Occ=0.000000D+00 E= 1.195574D+00
MO Center= -3.7D-01, 1.1D-01, -8.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.543587 2 O s 80 -2.355239 5 H s
90 -2.268973 6 H s 28 -2.160671 1 C dyz
41 -2.085022 2 O py 12 1.869417 1 C py
42 1.589312 2 O pz 82 1.457377 5 H s
13 -1.425790 1 C pz 60 1.152859 3 H s
Vector 48 Occ=0.000000D+00 E= 1.242031D+00
MO Center= -5.2D-01, -2.7D-01, 2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.074240 1 C s 43 -2.551523 2 O s
14 2.263286 1 C s 12 2.086326 1 C py
40 1.760591 2 O px 11 1.724558 1 C px
13 -1.592534 1 C pz 81 -1.435863 5 H s
39 -1.411541 2 O s 24 1.258233 1 C dxx
Vector 49 Occ=0.000000D+00 E= 1.310367D+00
MO Center= -3.3D-01, -9.7D-02, 7.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.662155 1 C s 14 4.408541 1 C s
11 3.816624 1 C px 43 -3.637154 2 O s
6 -2.521226 1 C s 39 -2.437543 2 O s
27 -2.069219 1 C dyy 29 -2.076167 1 C dzz
44 1.437527 2 O px 80 1.442577 5 H s
Vector 50 Occ=0.000000D+00 E= 1.348865D+00
MO Center= -5.9D-01, 1.3D-01, -9.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.407830 1 C dxz 27 -1.312951 1 C dyy
29 1.314061 1 C dzz 88 1.242863 5 H pz
13 -1.198251 1 C pz 25 1.069998 1 C dxy
87 0.947698 5 H py 12 -0.915853 1 C py
67 0.785188 3 H py 78 0.762941 4 H pz
Vector 51 Occ=0.000000D+00 E= 1.386838D+00
MO Center= -3.0D-01, -7.4D-02, 5.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.580544 1 C dyz 91 -2.560543 6 H s
10 2.080234 1 C s 25 -2.020289 1 C dxy
26 1.538667 1 C dxz 43 1.471061 2 O s
39 -1.387282 2 O s 90 1.205165 6 H s
41 1.162738 2 O py 86 1.149088 5 H px
Vector 52 Occ=0.000000D+00 E= 1.457527D+00
MO Center= -3.0D-01, -1.8D-01, 1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.349684 1 C s 80 2.880284 5 H s
6 -2.746668 1 C s 39 2.566856 2 O s
12 -2.241045 1 C py 27 -2.235385 1 C dyy
29 -2.197906 1 C dzz 24 -1.752029 1 C dxx
13 1.698028 1 C pz 71 -1.693650 4 H s
Vector 53 Occ=0.000000D+00 E= 1.477739D+00
MO Center= -8.8D-01, -2.0D-01, 1.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.568949 3 H s 70 -3.567897 4 H s
13 -3.196698 1 C pz 12 -2.430014 1 C py
61 2.121608 3 H s 71 -2.117289 4 H s
68 -2.063652 3 H pz 26 1.976182 1 C dxz
77 -1.953857 4 H py 9 -1.787927 1 C pz
Vector 54 Occ=0.000000D+00 E= 1.502967D+00
MO Center= -3.0D-01, 2.8D-01, -2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.557363 1 C s 6 -3.791858 1 C s
29 -3.339487 1 C dzz 28 -2.919690 1 C dyz
24 -2.905109 1 C dxx 39 2.642452 2 O s
80 -2.622093 5 H s 27 -2.541468 1 C dyy
60 2.388200 3 H s 70 2.392647 4 H s
Vector 55 Occ=0.000000D+00 E= 1.542601D+00
MO Center= -2.3D-01, -1.4D-01, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.986021 1 C s 6 -8.657475 1 C s
27 -6.390382 1 C dyy 29 -6.154761 1 C dzz
24 -5.557461 1 C dxx 43 -4.068893 2 O s
80 3.395433 5 H s 60 2.573302 3 H s
70 2.572730 4 H s 91 1.745317 6 H s
Vector 56 Occ=0.000000D+00 E= 1.579228D+00
MO Center= -9.2D-01, -8.0D-02, 6.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.157511 1 C s 6 3.496136 1 C s
60 -2.708279 3 H s 70 -2.705372 4 H s
11 -2.292917 1 C px 61 -2.012881 3 H s
71 -2.010984 4 H s 14 1.944349 1 C s
80 -1.899990 5 H s 81 -1.898135 5 H s
Vector 57 Occ=0.000000D+00 E= 1.883452D+00
MO Center= 6.5D-01, -4.8D-02, 3.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 0.981084 2 O dyy 58 -0.981694 2 O dzz
60 -0.963995 3 H s 70 0.963892 4 H s
27 -0.729723 1 C dyy 29 0.730478 1 C dzz
98 0.633443 6 H pz 13 0.613398 1 C pz
57 0.538135 2 O dyz 42 -0.516646 2 O pz
Vector 58 Occ=0.000000D+00 E= 2.006590D+00
MO Center= 3.9D-01, -3.2D-02, 2.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.099466 1 C dxy 39 1.852458 2 O s
26 -1.604129 1 C dxz 90 -1.460773 6 H s
41 -1.444978 2 O py 54 1.411534 2 O dxy
10 1.360620 1 C s 57 -1.245789 2 O dyz
42 1.102935 2 O pz 55 -1.078585 2 O dxz
Vector 59 Occ=0.000000D+00 E= 2.038248D+00
MO Center= 2.6D-01, 6.2D-02, -4.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.455198 1 C dxz 25 1.874946 1 C dxy
55 1.728641 2 O dxz 54 1.320034 2 O dxy
42 -0.882239 2 O pz 41 -0.674615 2 O py
60 0.547153 3 H s 70 -0.547262 4 H s
66 -0.525126 3 H px 76 0.525245 4 H px
Vector 60 Occ=0.000000D+00 E= 2.212236D+00
MO Center= 4.3D-01, -7.5D-02, 5.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.527759 2 O s 40 -2.718495 2 O px
11 -1.753066 1 C px 10 -1.617242 1 C s
6 -1.589532 1 C s 90 1.562445 6 H s
24 -1.550595 1 C dxx 14 -1.379940 1 C s
58 -1.294078 2 O dzz 56 -1.248539 2 O dyy
Vector 61 Occ=0.000000D+00 E= 2.291224D+00
MO Center= 6.3D-01, -4.5D-02, 3.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.725041 2 O s 90 -7.302098 6 H s
41 -3.037647 2 O py 42 2.317254 2 O pz
97 -2.227816 6 H py 57 -2.160786 2 O dyz
6 -1.714205 1 C s 98 1.699524 6 H pz
43 -1.533418 2 O s 10 1.413770 1 C s
Vector 62 Occ=0.000000D+00 E= 2.564742D+00
MO Center= -8.9D-01, -2.3D-01, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.585548 3 H s 70 -2.587830 4 H s
13 -1.206369 1 C pz 59 -1.100225 3 H s
69 1.100910 4 H s 12 -0.921341 1 C py
68 -0.875231 3 H pz 77 -0.836677 4 H py
9 -0.705081 1 C pz 17 0.617070 1 C pz
Vector 63 Occ=0.000000D+00 E= 2.592545D+00
MO Center= 1.0D-01, 4.3D-02, -3.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.418346 5 H s 39 1.592524 2 O s
40 1.366252 2 O px 14 1.280949 1 C s
10 1.235498 1 C s 90 -1.150334 6 H s
53 -1.144592 2 O dxx 41 -1.048336 2 O py
57 -1.039125 2 O dyz 12 -0.945397 1 C py
Vector 64 Occ=0.000000D+00 E= 2.762132D+00
MO Center= -1.6D-01, 2.1D-01, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 3.582284 5 H s 90 -2.329757 6 H s
10 -1.765010 1 C s 43 1.538368 2 O s
6 -1.513663 1 C s 14 -1.481964 1 C s
79 -1.195601 5 H s 12 -1.154333 1 C py
24 -1.130962 1 C dxx 53 1.091044 2 O dxx
Vector 65 Occ=0.000000D+00 E= 2.973133D+00
MO Center= -8.0D-01, -2.2D-01, 1.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -4.736058 3 H s 70 -4.735871 4 H s
6 4.516966 1 C s 14 -3.861668 1 C s
39 -3.273274 2 O s 80 -2.955996 5 H s
24 2.485207 1 C dxx 29 2.418235 1 C dzz
27 2.392837 1 C dyy 43 1.703444 2 O s
Vector 66 Occ=0.000000D+00 E= 3.121863D+00
MO Center= 1.9D-01, 1.3D-01, -9.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.009133 2 O s 43 -3.780462 2 O s
80 2.858685 5 H s 14 2.430311 1 C s
56 -1.912878 2 O dyy 58 -1.802576 2 O dzz
6 -1.616816 1 C s 10 1.596858 1 C s
53 -1.472481 2 O dxx 91 1.401695 6 H s
Vector 67 Occ=0.000000D+00 E= 3.186793D+00
MO Center= -7.8D-01, -1.1D-01, 8.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 2.050560 3 H s 70 -2.050024 4 H s
13 -1.153705 1 C pz 26 0.922498 1 C dxz
12 -0.880004 1 C py 9 -0.723164 1 C pz
27 0.724702 1 C dyy 29 -0.724990 1 C dzz
20 -0.701872 1 C dxz 25 0.703724 1 C dxy
Vector 68 Occ=0.000000D+00 E= 3.236659D+00
MO Center= -4.6D-01, 8.8D-02, -6.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.399649 2 O s 10 1.593626 1 C s
43 -1.527443 2 O s 28 -1.345869 1 C dyz
14 1.113916 1 C s 90 -1.111198 6 H s
60 1.045549 3 H s 70 1.045326 4 H s
80 -0.988907 5 H s 6 -0.970616 1 C s
Vector 69 Occ=0.000000D+00 E= 3.309695D+00
MO Center= -6.9D-01, -2.7D-03, 2.1D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.317025 1 C dxz 20 -1.078497 1 C dxz
25 1.004180 1 C dxy 19 -0.822185 1 C dxy
27 -0.667680 1 C dyy 29 0.667655 1 C dzz
21 0.512547 1 C dyy 23 -0.512502 1 C dzz
28 -0.365677 1 C dyz 42 -0.346063 2 O pz
Vector 70 Occ=0.000000D+00 E= 3.387966D+00
MO Center= -6.0D-01, 4.0D-02, -3.1D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.757749 2 O s 28 -1.646630 1 C dyz
90 -1.301408 6 H s 25 1.225709 1 C dxy
22 1.081815 1 C dyz 19 -0.990541 1 C dxy
80 -0.956448 5 H s 26 -0.934379 1 C dxz
41 -0.860145 2 O py 20 0.755175 1 C dxz
Vector 71 Occ=0.000000D+00 E= 3.450032D+00
MO Center= -5.6D-01, 7.3D-03, -5.5D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.959387 2 O s 10 -3.188702 1 C s
11 -2.439374 1 C px 6 2.305809 1 C s
7 -2.081445 1 C px 29 1.914156 1 C dzz
60 -1.897277 3 H s 70 -1.897316 4 H s
27 1.840096 1 C dyy 80 -1.740732 5 H s
Vector 72 Occ=0.000000D+00 E= 3.611266D+00
MO Center= -5.3D-01, -2.0D-02, 1.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 2.940327 5 H s 8 -2.533862 1 C py
28 2.038354 1 C dyz 60 -1.944320 3 H s
9 1.934247 1 C pz 70 -1.942451 4 H s
12 -1.570171 1 C py 13 1.198599 1 C pz
25 1.150832 1 C dxy 87 -1.070848 5 H py
Vector 73 Occ=0.000000D+00 E= 3.617328D+00
MO Center= -7.0D-01, -3.4D-02, 2.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 3.189028 3 H s 70 -3.190493 4 H s
9 -2.782118 1 C pz 8 -2.123312 1 C py
13 -1.976779 1 C pz 12 -1.508698 1 C py
68 -1.454388 3 H pz 77 -1.399753 4 H py
26 1.262091 1 C dxz 5 1.107694 1 C pz
Vector 74 Occ=0.000000D+00 E= 3.671172D+00
MO Center= -3.6D-01, 4.6D-02, -3.5D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.483318 1 C px 39 -2.353450 2 O s
80 1.913684 5 H s 40 1.735734 2 O px
11 1.183954 1 C px 53 -0.950967 2 O dxx
3 -0.940724 1 C px 14 -0.917780 1 C s
90 0.903491 6 H s 87 -0.892736 5 H py
Vector 75 Occ=0.000000D+00 E= 3.806609D+00
MO Center= -1.8D-01, -1.1D-01, 8.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.634085 6 H pz 85 0.541004 5 H pz
94 0.483629 6 H py 64 -0.469806 3 H py
60 -0.444439 3 H s 70 0.444017 4 H s
75 -0.427368 4 H pz 84 0.412718 5 H py
67 0.396228 3 H py 78 0.380695 4 H pz
Vector 76 Occ=0.000000D+00 E= 3.828257D+00
MO Center= 9.3D-03, -3.9D-01, 3.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.707815 6 H pz 64 0.569457 3 H py
75 0.540121 4 H pz 94 0.539714 6 H py
60 -0.485269 3 H s 70 0.484831 4 H s
98 -0.419914 6 H pz 27 -0.374581 1 C dyy
29 0.374580 1 C dzz 67 -0.356843 3 H py
Vector 77 Occ=0.000000D+00 E= 3.929374D+00
MO Center= -3.5D-01, 7.7D-02, -5.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.045877 1 C py 86 -0.829320 5 H px
13 -0.797547 1 C pz 25 0.800672 1 C dxy
83 0.753352 5 H px 43 -0.742276 2 O s
28 -0.729837 1 C dyz 80 -0.673421 5 H s
26 -0.609497 1 C dxz 93 0.595951 6 H px
Vector 78 Occ=0.000000D+00 E= 3.951999D+00
MO Center= -9.2D-01, -3.0D-01, 2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.748483 3 H px 73 -0.748063 4 H px
26 0.697982 1 C dxz 9 -0.619759 1 C pz
60 0.541635 3 H s 70 -0.542525 4 H s
25 0.530942 1 C dxy 68 -0.490819 3 H pz
20 -0.479523 1 C dxz 66 -0.477683 3 H px
Vector 79 Occ=0.000000D+00 E= 4.085506D+00
MO Center= 9.0D-02, -1.8D-01, 1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.491881 5 H s 28 1.183411 1 C dyz
39 -1.140731 2 O s 8 -1.044665 1 C py
93 -0.913107 6 H px 9 0.797169 1 C pz
10 0.800277 1 C s 90 0.714896 6 H s
83 0.582731 5 H px 12 -0.566072 1 C py
Vector 80 Occ=0.000000D+00 E= 4.106538D+00
MO Center= -9.3D-01, 3.4D-01, -2.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 0.746809 5 H pz 88 -0.722168 5 H pz
13 0.589173 1 C pz 84 0.569942 5 H py
87 -0.551057 5 H py 27 0.540813 1 C dyy
29 -0.540372 1 C dzz 20 0.480587 1 C dxz
78 -0.474016 4 H pz 9 -0.468639 1 C pz
Vector 81 Occ=0.000000D+00 E= 4.109295D+00
MO Center= -7.8D-01, -3.0D-01, 2.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.925098 1 C py 64 0.718881 3 H py
75 -0.716430 4 H pz 13 -0.699133 1 C pz
67 -0.692673 3 H py 78 0.669385 4 H pz
11 0.623205 1 C px 19 0.538280 1 C dxy
10 0.467215 1 C s 25 -0.453164 1 C dxy
Vector 82 Occ=0.000000D+00 E= 4.142511D+00
MO Center= -8.1D-01, -1.8D-01, 1.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.407088 1 C px 10 1.396721 1 C s
14 0.858102 1 C s 28 -0.803972 1 C dyz
63 0.685262 3 H px 73 0.684863 4 H px
7 -0.646372 1 C px 66 -0.639879 3 H px
76 -0.639371 4 H px 86 -0.628652 5 H px
Vector 83 Occ=0.000000D+00 E= 4.261747D+00
MO Center= 6.4D-01, -2.8D-01, 2.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.556094 6 H s 39 -1.264820 2 O s
57 -0.893054 2 O dyz 94 -0.881650 6 H py
6 0.805678 1 C s 90 -0.782664 6 H s
60 -0.768219 3 H s 70 -0.768230 4 H s
95 0.672443 6 H pz 28 0.645914 1 C dyz
Vector 84 Occ=0.000000D+00 E= 4.375929D+00
MO Center= -6.8D-01, 4.2D-02, -3.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.757815 1 C s 6 1.116849 1 C s
39 -1.096998 2 O s 40 1.075217 2 O px
81 -0.994814 5 H s 29 0.976751 1 C dzz
27 0.942602 1 C dyy 61 -0.789055 3 H s
71 -0.789104 4 H s 24 0.757478 1 C dxx
Vector 85 Occ=0.000000D+00 E= 4.988264D+00
MO Center= -8.9D-01, -2.1D-01, 1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.195013 1 C pz 8 0.912604 1 C py
60 -0.897788 3 H s 70 0.898470 4 H s
65 0.834975 3 H pz 20 -0.786072 1 C dxz
74 0.772856 4 H py 19 -0.600176 1 C dxy
21 -0.590188 1 C dyy 23 0.590203 1 C dzz
Vector 86 Occ=0.000000D+00 E= 5.027474D+00
MO Center= -8.3D-01, 2.7D-01, -2.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.292647 1 C py 80 -1.244633 5 H s
22 -1.217119 1 C dyz 9 -0.986942 1 C pz
84 0.785499 5 H py 19 -0.709740 1 C dxy
60 0.604076 3 H s 70 0.603191 4 H s
85 -0.599147 5 H pz 20 0.541990 1 C dxz
Vector 87 Occ=0.000000D+00 E= 5.151766D+00
MO Center= 7.6D-01, 4.5D-02, -3.4D-02, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.236707 2 O pz 34 -1.011911 2 O pz
37 0.943370 2 O py 42 -0.830066 2 O pz
33 -0.771901 2 O py 41 -0.633187 2 O py
62 0.388434 3 H s 72 -0.388449 4 H s
17 -0.341050 1 C pz 46 0.337929 2 O pz
Vector 88 Occ=0.000000D+00 E= 5.598449D+00
MO Center= 5.0D-01, 3.5D-03, -2.7D-03, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.352208 1 C s 36 -1.247887 2 O px
7 -1.130944 1 C px 32 0.940260 2 O px
37 -0.878862 2 O py 90 -0.733728 6 H s
38 0.670410 2 O pz 24 -0.641795 1 C dxx
53 0.632725 2 O dxx 33 0.595818 2 O py
Vector 89 Occ=0.000000D+00 E= 6.063977D+00
MO Center= 7.1D-01, -7.8D-02, 6.0D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.668863 6 H s 37 1.312737 2 O py
36 -1.134381 2 O px 57 1.096293 2 O dyz
38 -1.001365 2 O pz 33 -0.779969 2 O py
32 0.734752 2 O px 54 0.698866 2 O dxy
56 -0.665787 2 O dyy 94 0.654232 6 H py
Vector 90 Occ=0.000000D+00 E= 6.918882D+00
MO Center= 7.5D-01, 4.8D-02, -3.7D-02, r^2= 3.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.944017 2 O dyy 52 -0.944052 2 O dzz
56 -0.567957 2 O dyy 58 0.568005 2 O dzz
51 0.517319 2 O dyz 57 -0.311247 2 O dyz
49 -0.294463 2 O dxz 60 0.268406 3 H s
70 -0.268382 4 H s 27 0.244870 1 C dyy
Vector 91 Occ=0.000000D+00 E= 7.001968D+00
MO Center= 7.4D-01, 5.0D-02, -3.8D-02, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.568460 2 O dxz 48 1.196040 2 O dxy
55 -1.038542 2 O dxz 54 -0.791929 2 O dxy
26 -0.502049 1 C dxz 13 -0.383295 1 C pz
25 -0.382809 1 C dxy 42 0.332857 2 O pz
12 -0.292376 1 C py 60 0.272665 3 H s
Vector 92 Occ=0.000000D+00 E= 7.051224D+00
MO Center= 7.4D-01, 4.2D-02, -3.2D-02, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.663972 2 O s 51 1.303740 2 O dyz
48 -1.182122 2 O dxy 90 -1.012944 6 H s
49 0.901254 2 O dxz 57 -0.865259 2 O dyz
54 0.856056 2 O dxy 41 -0.768954 2 O py
55 -0.652690 2 O dxz 42 0.586486 2 O pz
Vector 93 Occ=0.000000D+00 E= 7.228660D+00
MO Center= 7.5D-01, 3.7D-02, -2.8D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.122157 2 O s 6 -1.418834 1 C s
40 -1.018437 2 O px 24 -0.955704 1 C dxx
47 -0.932690 2 O dxx 51 0.825138 2 O dyz
90 -0.827097 6 H s 48 0.773760 2 O dxy
58 -0.745600 2 O dzz 7 -0.708895 1 C px
Vector 94 Occ=0.000000D+00 E= 7.454941D+00
MO Center= 7.7D-01, 4.9D-02, -3.8D-02, r^2= 4.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 1.891314 6 H s 40 -1.275828 2 O px
51 -1.209547 2 O dyz 57 1.113639 2 O dyz
41 0.959452 2 O py 6 -0.874491 1 C s
48 -0.793184 2 O dxy 39 -0.768643 2 O s
53 0.769801 2 O dxx 47 -0.757986 2 O dxx
Vector 95 Occ=0.000000D+00 E= 8.801324D+00
MO Center= -6.7D-01, 2.8D-02, -2.1D-02, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.354932 1 C s 6 6.124006 1 C s
18 -3.219422 1 C dxx 21 -3.228067 1 C dyy
23 -3.228695 1 C dzz 27 -2.864808 1 C dyy
29 -2.869473 1 C dzz 24 -2.804548 1 C dxx
2 -1.850925 1 C s 43 -1.180981 2 O s
Vector 96 Occ=0.000000D+00 E= 1.754881D+01
MO Center= 7.5D-01, 5.8D-02, -4.4D-02, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.996371 2 O s 39 5.145497 2 O s
47 -3.315785 2 O dxx 50 -3.319242 2 O dyy
52 -3.326259 2 O dzz 53 -2.610031 2 O dxx
56 -2.558885 2 O dyy 58 -2.560681 2 O dzz
43 -2.241076 2 O s 31 -2.017915 2 O s
Vector 97 Occ=0.000000D+00 E= 3.497295D+01
MO Center= -6.7D-01, 2.8D-02, -2.1D-02, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.674774 1 C s 6 5.330403 1 C s
2 -4.503346 1 C s 27 -2.974569 1 C dyy
29 -2.971898 1 C dzz 24 -2.900308 1 C dxx
21 -2.736865 1 C dyy 23 -2.738083 1 C dzz
18 -2.715294 1 C dxx 1 2.542662 1 C s
Vector 98 Occ=0.000000D+00 E= 6.639376D+01
MO Center= 7.6D-01, 5.7D-02, -4.3D-02, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 5.429149 2 O s 39 4.868088 2 O s
31 -4.286395 2 O s 30 2.704841 2 O s
43 -2.326965 2 O s 52 -2.289963 2 O dzz
47 -2.277549 2 O dxx 50 -2.285389 2 O dyy
53 -2.286397 2 O dxx 56 -2.222404 2 O dyy
center of mass
--------------
x = 0.11921427 y = 0.03208730 z = -0.02447866
moments of inertia (a.u.)
------------------
14.043006315894 1.634722406724 -1.246465347523
1.634722406724 73.234158746257 1.279773974314
-1.246465347523 1.279773974314 73.935579718014
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -9.000000 -9.000000 18.000000
1 1 0 0 -0.491728 -0.245864 -0.245864 -0.000000
1 0 1 0 -0.591710 -0.295855 -0.295855 0.000000
1 0 0 1 0.452193 0.226097 0.226097 0.000000
2 2 0 0 -9.858119 -25.598886 -25.598886 41.339652
2 1 1 0 -1.464572 0.347753 0.347753 -2.160078
2 1 0 1 1.113420 -0.267018 -0.267018 1.647457
2 0 2 0 -9.293278 -8.279772 -8.279772 7.266265
2 0 1 1 -0.768981 0.231847 0.231847 -1.232676
2 0 0 2 -9.715916 -8.153281 -8.153281 6.590647
Task times cpu: 4.9s wall: 4.9s
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-m06-2x-189498.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 9 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.42283038766444120
Task times cpu: 1.2s wall: 1.2s
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-m06-2x-189498.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 10 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.14489771113280631
Task times cpu: 0.9s wall: 0.9s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
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 62
current total bytes 0 0
maximum total bytes 80120 29327416
maximum total K-bytes 81 29328
maximum total M-bytes 1 30
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
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, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
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. J. 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, 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: 7.5s wall: 7.5s
SLURM_JOB_ID: 254279
ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs]
------ ------------ --------- ------- -------- ------------------------------
254279 eric.bylaska bsc120c 1 602 20.067
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME