argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2024-2-11-5-43-181720.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 181720 ########################
#
# NWChemJobId: 65c8ccf4014adf80b298dca7
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun Feb 11 05:34:39 2024
# - adding tag homolumoresubmitjob:77601:homolumoresubmitjob osmiles:[CH]:osmiles to input deck.
#
# - pubchem_synonyms = ['02329_FLUKA', '0CB689EE-132E-4559-A597-C79A40192203', '14493-06-2', '150036-83-2', '295477_ALDRICH', '3B4-2254', '463035_ALDRICH', '490210_ALDRICH', '74-82-8', '8006-14-2', 'AC1L18XA', 'AC1Q2825', 'AG-E-08601', 'AKOS005166816', '
#
# - queue_number = 181720
# - mformula = C1H1
# - name = /srv/arrows/Projects/Work/homolumo-77601.xyz theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} mult{2} property{mo_coefficients}
# - smiles = [CH]
# - csmiles = [CH]
# - InChI = InChI=1S/CH/h1H
# - InChIKey = VRLIPUYDFBXWCH-UHFFFAOYSA-N
# - pubchem_cid = 297
# - pubchem_smiles = C
# - pubchem_iupac = methane
# - pubchem_synonym0 = 02329_FLUKA
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = pbe0
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe0
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = 0
# - mult = 2
# - 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 ____________________________________________..
#
#
#
#
#
title "swnc: cb theory=dft xc=pbe0 formula=C1H1 charge=0 mult=2"
#machinejob:Shirky
#vtag= homolumoresubmitjob:77601:homolumoresubmitjob osmiles:[CH]:osmiles
echo
start dft-pbe0-181720
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
C -0.161253 0.000000 0.000000
H 0.962796 0.000000 0.000000
end
basis "ao basis" cartesian print
C library 6-311++G(2d,2p)
H library 6-311++G(2d,2p)
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 2
xc pbe0
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Alpha_Orbital
vectors dft-pbe0-181720.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
4
gaussian
output homo-alpha.cube
end
task dplot
dplot
TITLE LUMO_Alpha_Orbital
vectors dft-pbe0-181720.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin alpha
orbitals view
1
5
gaussian
output lumo-alpha.cube
end
task dplot
dplot
TITLE HOMO_Beta_Orbital
vectors dft-pbe0-181720.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
3
gaussian
output homo-beta.cube
end
task dplot
dplot
TITLE LUMO_Beta_Orbital
vectors dft-pbe0-181720.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin beta
orbitals view
1
4
gaussian
output lumo-beta.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 181720 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.0
--------------------------------------------------------
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 = arrow14
program = /home/bylaska/bin/nwchem
date = Sun Feb 11 05:43:05 2024
compiled = Fri_Dec_16_23:30:14_2022
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.2.0
nwchem revision = v7.2.0-beta1-192-ge2a12cd
ga revision = 5.8.0
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2024-2-11-5-43-181720.nw
prefix = dft-pbe0-181720.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-pbe0-181720.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: cb theory=dft xc=pbe0 formula=C1H1 charge=0 mult=2
--------------------------------------------------------
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 -0.16057843 0.00000000 0.00000000
2 H 1.0000 0.96347057 0.00000000 0.00000000
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 2.8246664460
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
2
geometry
C -0.16057843 0.00000000 0.00000000
H 0.96347057 0.00000000 0.00000000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 H | 1 C | 2.12414 | 1.12405
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (spherical)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=pbe0 formula=C1H1 charge=0 mult=2
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.30344923 0.00000000 0.00000000 2.096
2 1.82069538 0.00000000 0.00000000 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 124, 0 ) 0
2 ( 36, 0 ) 0
number of -cosmo- surface points = 160
molecular surface = 54.923 angstrom**2
molecular volume = 37.498 angstrom**3
G(cav/disp) = 1.135 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 1.000 1.172
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: spin polarized.
No. of atoms : 2
No. of electrons : 7
Alpha electrons : 4
Beta electrons : 3
Charge : 0
Spin multiplicity: 2
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 37
number of shells: 17
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
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.
--- ---------- --------- --------- ---------
C 0.70 49 10.0 434
H 0.35 45 10.0 434
Grid pruning is: on
Number of quadrature shells: 94
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/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: -38.16893604
Non-variational initial energy
------------------------------
Total energy = -37.993089
1-e energy = -56.339304
2-e energy = 15.521549
HOMO = -0.109264
LUMO = -0.109264
WARNING: movecs_in_org=atomic not equal to movecs_in=/home/bylaska/Projects/Work/RUNARROWS0/dft-pbe0-181720.movecs
Time after variat. SCF: 0.6
Time prior to 1st pass: 0.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256734
Stack Space remaining (MW): 62.26 62258756
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -38.4068427307 -4.12D+01 6.13D-03 5.30D-02 0.8
3.70D-03 3.10D-02
d= 0,ls=0.0,diis 2 -38.4270140694 -2.02D-02 2.91D-03 1.59D-02 1.2
3.11D-03 1.48D-02
d= 0,ls=0.0,diis 3 -38.4358494597 -8.84D-03 5.15D-04 4.24D-04 1.4
3.93D-04 1.97D-04
d= 0,ls=0.0,diis 4 -38.4360900630 -2.41D-04 1.17D-04 1.37D-05 1.6
1.64D-04 2.00D-05
d= 0,ls=0.0,diis 5 -38.4361051905 -1.51D-05 3.08D-05 7.87D-07 1.9
2.23D-05 3.40D-07
d= 0,ls=0.0,diis 6 -38.4361059119 -7.21D-07 4.83D-06 7.85D-09 2.1
7.86D-06 3.39D-08
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.26 62256062
Stack Space remaining (MW): 62.26 62258756
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -38.4399469430 -3.84D-03 1.68D-03 4.67D-04 2.4
1.82D-03 3.43D-04
d= 0,ls=0.0,diis 2 -38.4406425245 -6.96D-04 2.65D-04 5.67D-05 2.7
2.87D-04 4.95D-05
d= 0,ls=0.0,diis 3 -38.4406841914 -4.17D-05 1.35D-04 9.60D-06 3.0
1.51D-04 7.35D-06
d= 0,ls=0.0,diis 4 -38.4406908034 -6.61D-06 2.02D-05 4.41D-07 3.3
2.26D-05 3.08D-07
d= 0,ls=0.0,diis 5 -38.4406910739 -2.70D-07 3.45D-06 6.05D-09 3.6
2.77D-06 5.22D-09
Total DFT energy = -38.440691073864
One electron energy = -56.622688074045
Coulomb energy = 20.942905473716
Exchange-Corr. energy = -5.568688392761
Nuclear repulsion energy = 2.824666446034
COSMO energy = -0.016886526808
Numeric. integr. density = 6.999998619858
Total iterative time = 3.0s
COSMO solvation results
-----------------------
gas phase energy = -38.436105911941
sol phase energy = -38.440691073864
(electrostatic) solvation energy = 0.004585161922 ( 2.88 kcal/mol)
DFT Final Alpha Molecular Orbital Analysis
------------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.033025D+01
MO Center= -1.6D-01, 8.0D-19, 5.3D-17, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.562876 1 C s 2 0.464452 1 C s
Vector 2 Occ=1.000000D+00 E=-6.648929D-01
MO Center= 2.4D-01, -5.8D-16, 2.8D-14, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.509869 1 C s 10 0.365636 1 C s
2 -0.180882 1 C s 29 0.176453 2 H s
28 0.131875 2 H s 1 -0.113029 1 C s
7 0.102871 1 C px 3 0.072158 1 C px
11 0.035760 1 C px 14 -0.032841 1 C s
Vector 3 Occ=1.000000D+00 E=-3.362779D-01
MO Center= -2.2D-01, 1.9D-15, 1.2D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.366174 1 C s 7 -0.318053 1 C px
6 0.268942 1 C s 11 -0.247748 1 C px
29 -0.224949 2 H s 3 -0.218229 1 C px
28 -0.139108 2 H s 30 -0.130221 2 H s
2 -0.090294 1 C s 14 0.088167 1 C s
Vector 4 Occ=1.000000D+00 E=-2.737168D-01
MO Center= -1.2D-01, -3.1D-14, 4.8D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.444390 1 C py 12 0.411427 1 C py
4 0.280211 1 C py 9 0.089150 1 C pz
13 0.082464 1 C pz 16 0.060080 1 C py
5 0.056206 1 C pz 23 0.025720 1 C d -2
Vector 5 Occ=0.000000D+00 E=-1.390999D-01
MO Center= -1.2D-01, 3.0D-14, -1.4D-13, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.428670 1 C pz 9 0.404646 1 C pz
5 0.252282 1 C pz 17 0.133695 1 C pz
12 -0.085990 1 C py 8 -0.081090 1 C py
4 -0.050566 1 C py 16 -0.026887 1 C py
37 0.025830 2 H pz
Vector 6 Occ=0.000000D+00 E= 1.362911D-02
MO Center= 1.0D+00, -9.5D-15, 7.3D-14, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.554911 2 H s 14 -1.414954 1 C s
15 -0.758549 1 C px 6 -0.187413 1 C s
10 -0.164442 1 C s 11 0.080271 1 C px
35 0.065156 2 H px 7 -0.055105 1 C px
2 0.053672 1 C s 3 -0.037655 1 C px
Vector 7 Occ=0.000000D+00 E= 6.936947D-02
MO Center= -8.5D-01, -7.3D-14, 1.9D-13, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.046858 1 C px 14 -0.778625 1 C s
10 0.535564 1 C s 31 0.500512 2 H s
30 -0.410556 2 H s 11 -0.256602 1 C px
7 -0.088778 1 C px 3 -0.084837 1 C px
6 0.060595 1 C s 28 -0.035694 2 H s
Vector 8 Occ=0.000000D+00 E= 7.172074D-02
MO Center= -1.6D-01, 2.9D-14, 5.6D-15, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.166016 1 C py 12 -0.409330 1 C py
17 0.230858 1 C pz 8 -0.135392 1 C py
4 -0.114967 1 C py 13 -0.080846 1 C pz
9 -0.026703 1 C pz
Vector 9 Occ=0.000000D+00 E= 8.661927D-02
MO Center= -1.6D-01, 3.5D-14, -1.8D-13, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.173853 1 C pz 13 -0.480648 1 C pz
16 -0.232419 1 C py 9 -0.154448 1 C pz
5 -0.128735 1 C pz 12 0.095349 1 C py
8 0.030660 1 C py 4 0.025534 1 C py
Vector 10 Occ=0.000000D+00 E= 1.252740D-01
MO Center= 5.1D-01, 9.4D-15, -4.8D-14, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.718128 1 C s 31 -5.120620 2 H s
15 2.668721 1 C px 30 -1.812464 2 H s
10 -0.476373 1 C s 11 0.299449 1 C px
6 -0.076059 1 C s 28 -0.056294 2 H s
29 0.049294 2 H s 2 0.033282 1 C s
Vector 11 Occ=0.000000D+00 E= 1.665216D-01
MO Center= 1.3D+00, 5.0D-15, -2.1D-14, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 2.752465 2 H s 31 -2.641863 2 H s
10 -1.845047 1 C s 14 1.623034 1 C s
11 -1.243030 1 C px 29 0.543819 2 H s
15 0.477260 1 C px 7 -0.302885 1 C px
35 -0.176434 2 H px 3 -0.149342 1 C px
Vector 12 Occ=0.000000D+00 E= 4.559108D-01
MO Center= 2.8D-01, -2.6D-15, -8.3D-15, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 2.799608 2 H s 14 -2.433014 1 C s
29 -1.587527 2 H s 15 -1.543372 1 C px
31 1.161742 2 H s 11 0.775399 1 C px
27 -0.147175 1 C d 2 28 -0.140521 2 H s
35 -0.122047 2 H px 6 0.051950 1 C s
Vector 13 Occ=0.000000D+00 E= 5.283850D-01
MO Center= -1.3D-01, 4.4D-14, 7.0D-15, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.602042 1 C py 8 -0.877000 1 C py
16 -0.724437 1 C py 13 0.319121 1 C pz
4 -0.246989 1 C py 9 -0.174619 1 C pz
17 -0.144309 1 C pz 23 0.067230 1 C d -2
5 -0.049192 1 C pz 36 -0.038782 2 H py
Vector 14 Occ=0.000000D+00 E= 5.408114D-01
MO Center= -2.5D-02, -9.8D-14, 3.0D-13, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.740477 1 C px 30 -2.661491 2 H s
10 2.323938 1 C s 31 1.370858 2 H s
29 -0.899615 2 H s 35 0.768848 2 H px
15 -0.690417 1 C px 14 -0.635336 1 C s
7 -0.496213 1 C px 27 0.470022 1 C d 2
Vector 15 Occ=0.000000D+00 E= 5.548181D-01
MO Center= -1.5D-01, 4.5D-14, -2.3D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.585885 1 C pz 9 -0.907756 1 C pz
17 -0.703816 1 C pz 12 -0.315941 1 C py
5 -0.251109 1 C pz 8 0.180877 1 C py
16 0.140198 1 C py 26 -0.053525 1 C d 1
4 0.050018 1 C py 37 -0.047601 2 H pz
Vector 16 Occ=0.000000D+00 E= 5.665691D-01
MO Center= 2.2D-01, 6.0D-15, 1.2D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.579589 1 C d -2 36 0.568071 2 H py
12 -0.345998 1 C py 26 -0.114413 1 C d 1
37 0.112032 2 H pz 16 0.072531 1 C py
13 -0.068658 1 C pz 33 -0.029707 2 H py
Vector 17 Occ=0.000000D+00 E= 5.766943D-01
MO Center= 2.4D-01, -3.6D-15, 2.3D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.579377 2 H pz 26 0.571382 1 C d 1
13 0.321397 1 C pz 36 0.114404 2 H py
23 0.112696 1 C d -2 12 -0.063321 1 C py
17 -0.059240 1 C pz 9 0.040291 1 C pz
34 0.029710 2 H pz
Vector 18 Occ=0.000000D+00 E= 6.509345D-01
MO Center= -1.6D-01, 2.0D-15, -1.9D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.918947 1 C d -1 25 0.332464 1 C d 0
27 0.191802 1 C d 2
Vector 19 Occ=0.000000D+00 E= 6.574314D-01
MO Center= -1.6D-01, -6.6D-16, -1.0D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.796267 1 C d 0 27 0.453438 1 C d 2
24 -0.382771 1 C d -1 10 -0.303317 1 C s
14 0.210293 1 C s 30 0.178141 2 H s
31 -0.177426 2 H s 6 0.136181 1 C s
35 -0.060780 2 H px 11 -0.032178 1 C px
Vector 20 Occ=0.000000D+00 E= 7.113130D-01
MO Center= 1.9D-01, 9.3D-15, -8.2D-14, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.511132 1 C s 14 -3.574149 1 C s
31 2.699283 2 H s 6 -1.796942 1 C s
30 -1.366052 2 H s 29 -1.057375 2 H s
11 0.999043 1 C px 15 -0.875814 1 C px
35 0.692146 2 H px 7 0.446635 1 C px
Vector 21 Occ=0.000000D+00 E= 9.996592D-01
MO Center= 1.5D-02, 6.5D-16, -8.4D-15, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.608890 2 H s 10 -2.056096 1 C s
11 -1.591383 1 C px 27 -1.365325 1 C d 2
14 1.069594 1 C s 25 0.803524 1 C d 0
31 -0.690138 2 H s 6 0.580073 1 C s
15 0.533476 1 C px 30 -0.297382 2 H s
Vector 22 Occ=0.000000D+00 E= 1.038813D+00
MO Center= 4.1D-01, -4.1D-16, 2.1D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.482330 2 H py 23 -1.209735 1 C d -2
12 -0.651183 1 C py 37 0.285255 2 H pz
26 0.232692 1 C d 1 13 -0.125310 1 C pz
8 -0.119948 1 C py 16 0.087651 1 C py
33 -0.065446 2 H py
Vector 23 Occ=0.000000D+00 E= 1.044378D+00
MO Center= 4.0D-01, -4.1D-16, 2.3D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.477404 2 H pz 26 1.215569 1 C d 1
13 -0.652068 1 C pz 36 -0.284208 2 H py
23 0.233942 1 C d -2 12 0.125440 1 C py
9 -0.121948 1 C pz 17 0.087751 1 C pz
34 -0.065018 2 H pz
Vector 24 Occ=0.000000D+00 E= 1.422552D+00
MO Center= 7.5D-01, -1.4D-15, -8.1D-16, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.528086 1 C s 29 -3.970070 2 H s
35 2.924601 2 H px 11 2.631528 1 C px
30 -2.630845 2 H s 7 1.625871 1 C px
27 1.426538 1 C d 2 31 1.080632 2 H s
6 1.051524 1 C s 25 -0.822237 1 C d 0
Vector 25 Occ=0.000000D+00 E= 2.538434D+00
MO Center= 6.7D-01, -5.1D-15, -6.4D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.992353 2 H s 10 -1.963715 1 C s
14 1.594821 1 C s 28 -1.582127 2 H s
11 -1.344530 1 C px 35 -1.300568 2 H px
31 -0.981246 2 H s 15 0.818932 1 C px
30 -0.718285 2 H s 7 -0.642012 1 C px
Vector 26 Occ=0.000000D+00 E= 2.656700D+00
MO Center= -1.3D-01, 2.5D-15, -2.0D-16, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.552764 1 C py 4 -1.287153 1 C py
12 -0.789375 1 C py 9 0.310676 1 C pz
16 0.270609 1 C py 5 -0.257518 1 C pz
13 -0.157945 1 C pz 36 -0.144319 2 H py
33 0.085637 2 H py 17 0.054144 1 C pz
Vector 27 Occ=0.000000D+00 E= 2.679091D+00
MO Center= -1.3D-01, -2.1D-15, 9.9D-15, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.543021 1 C pz 5 -1.290173 1 C pz
13 -0.781483 1 C pz 8 -0.308700 1 C py
17 0.267888 1 C pz 4 0.258130 1 C py
12 0.156338 1 C py 37 -0.145558 2 H pz
34 0.088813 2 H pz 16 -0.053594 1 C py
Vector 28 Occ=0.000000D+00 E= 3.104354D+00
MO Center= 2.3D-02, 1.1D-16, 1.4D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.407332 2 H s 10 -2.059301 1 C s
7 -1.780873 1 C px 27 -1.151251 1 C d 2
11 -0.929494 1 C px 35 -0.830420 2 H px
14 0.778695 1 C s 3 0.700175 1 C px
22 0.664897 1 C d 2 25 0.612816 1 C d 0
Vector 29 Occ=0.000000D+00 E= 3.155878D+00
MO Center= -5.9D-02, -7.1D-15, 1.5D-15, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.028075 1 C d -2 23 -0.548053 1 C d -2
33 0.405585 2 H py 21 -0.205556 1 C d 1
8 -0.148984 1 C py 26 0.109586 1 C d 1
4 0.100640 1 C py 36 -0.094503 2 H py
34 0.081079 2 H pz 12 0.070470 1 C py
Vector 30 Occ=0.000000D+00 E= 3.168814D+00
MO Center= -5.3D-02, 8.0D-15, -3.9D-14, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.024822 1 C d 1 26 -0.543275 1 C d 1
34 -0.413588 2 H pz 18 0.204895 1 C d -2
9 0.154192 1 C pz 23 -0.108611 1 C d -2
5 -0.106924 1 C pz 37 0.101194 2 H pz
33 0.082705 2 H py 13 -0.074859 1 C pz
Vector 31 Occ=0.000000D+00 E= 3.177277D+00
MO Center= 6.0D-02, 3.2D-15, 3.5D-14, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.380821 1 C px 10 2.256935 1 C s
29 -2.134200 2 H s 35 1.657125 2 H px
3 -1.212565 1 C px 30 -0.826824 2 H s
14 -0.666825 1 C s 6 0.522767 1 C s
31 0.523242 2 H s 27 0.463848 1 C d 2
Vector 32 Occ=0.000000D+00 E= 3.193643D+00
MO Center= -1.6D-01, 3.7D-16, -5.1D-15, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.037775 1 C d -1 24 -0.482562 1 C d -1
20 0.375860 1 C d 0 22 0.216884 1 C d 2
25 -0.174716 1 C d 0 27 -0.100952 1 C d 2
Vector 33 Occ=0.000000D+00 E= 3.207624D+00
MO Center= -1.5D-01, 7.8D-16, -9.2D-15, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.945013 1 C d 0 25 -0.438989 1 C d 0
19 -0.429471 1 C d -1 22 0.417196 1 C d 2
24 0.199266 1 C d -1 27 -0.192674 1 C d 2
35 -0.114293 2 H px 7 -0.103958 1 C px
30 0.102069 2 H s 32 0.084446 2 H px
Vector 34 Occ=0.000000D+00 E= 3.902796D+00
MO Center= 8.3D-01, 4.8D-16, 2.8D-16, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.168087 2 H py 36 -0.906297 2 H py
18 -0.432323 1 C d -2 23 0.388858 1 C d -2
12 0.338216 1 C py 34 0.193735 2 H pz
37 -0.150263 2 H pz 4 0.099780 1 C py
8 -0.099909 1 C py 21 0.071397 1 C d 1
Vector 35 Occ=0.000000D+00 E= 3.903307D+00
MO Center= 8.2D-01, 4.9D-17, 3.7D-16, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.165066 2 H pz 37 -0.905683 2 H pz
21 0.439709 1 C d 1 26 -0.391908 1 C d 1
13 0.339062 1 C pz 33 -0.193015 2 H py
36 0.150096 2 H py 5 0.100751 1 C pz
9 -0.101255 1 C pz 18 0.073153 1 C d -2
Vector 36 Occ=0.000000D+00 E= 4.621802D+00
MO Center= 6.1D-01, -2.6D-17, -2.5D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.226061 2 H px 30 1.004698 2 H s
10 -0.962450 1 C s 35 -0.787407 2 H px
11 -0.747468 1 C px 22 0.681767 1 C d 2
20 -0.397336 1 C d 0 7 0.381978 1 C px
29 0.284760 2 H s 27 -0.274926 1 C d 2
Vector 37 Occ=0.000000D+00 E= 2.351216D+01
MO Center= -1.4D-01, -1.8D-16, 8.5D-19, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.188030 1 C s 1 2.028596 1 C s
6 0.538815 1 C s 29 -0.482162 2 H s
7 0.275637 1 C px 35 0.240104 2 H px
14 0.194226 1 C s 11 0.143239 1 C px
31 -0.126152 2 H s 27 0.124842 1 C d 2
DFT Final Beta Molecular Orbital Analysis
-----------------------------------------
Vector 1 Occ=1.000000D+00 E=-1.031446D+01
MO Center= -1.6D-01, 1.6D-17, -2.1D-17, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563632 1 C s 2 0.464300 1 C s
Vector 2 Occ=1.000000D+00 E=-6.159716D-01
MO Center= 3.2D-01, 5.4D-15, -2.7D-14, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.468984 1 C s 10 0.328684 1 C s
29 0.214876 2 H s 2 -0.169240 1 C s
28 0.149149 2 H s 7 0.107840 1 C px
1 -0.106837 1 C s 3 0.081227 1 C px
30 0.041898 2 H s 11 0.031056 1 C px
Vector 3 Occ=1.000000D+00 E=-3.153148D-01
MO Center= -3.0D-01, 1.8D-14, -1.4D-13, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.411793 1 C s 7 -0.301210 1 C px
6 0.284160 1 C s 11 -0.237802 1 C px
29 -0.237046 2 H s 3 -0.212990 1 C px
28 -0.131706 2 H s 30 -0.123887 2 H s
2 -0.098387 1 C s 14 0.075881 1 C s
Vector 4 Occ=0.000000D+00 E=-1.199026D-01
MO Center= -1.2D-01, -3.5D-14, 1.7D-13, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.427110 1 C pz 9 0.391962 1 C pz
5 0.249189 1 C pz 17 0.154078 1 C pz
12 -0.086044 1 C py 8 -0.078878 1 C py
4 -0.050163 1 C py 37 0.033467 2 H pz
16 -0.031124 1 C py
Vector 5 Occ=0.000000D+00 E=-7.305501D-02
MO Center= -1.2D-01, 1.5D-14, -1.2D-14, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 0.417442 1 C py 8 0.342731 1 C py
16 0.253082 1 C py 4 0.229179 1 C py
13 0.084071 1 C pz 9 0.069112 1 C pz
17 0.050819 1 C pz 5 0.046193 1 C pz
36 0.042518 2 H py
Vector 6 Occ=0.000000D+00 E= 2.051241D-02
MO Center= 1.1D+00, 1.4D-14, -9.6D-14, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 2.883381 2 H s 14 -1.834012 1 C s
15 -0.908558 1 C px 6 -0.174609 1 C s
10 -0.138425 1 C s 11 0.070370 1 C px
35 0.065742 2 H px 30 0.065138 2 H s
29 -0.053137 2 H s 2 0.051346 1 C s
Vector 7 Occ=0.000000D+00 E= 7.297120D-02
MO Center= -9.4D-01, 1.9D-14, -2.0D-13, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 1.122528 1 C px 14 -0.602648 1 C s
10 0.537630 1 C s 30 -0.441547 2 H s
31 0.338603 2 H s 11 -0.266465 1 C px
7 -0.089184 1 C px 3 -0.086520 1 C px
6 0.058958 1 C s 28 -0.037692 2 H s
Vector 8 Occ=0.000000D+00 E= 9.401102D-02
MO Center= -1.6D-01, -3.0D-14, 1.5D-13, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.173817 1 C pz 13 -0.499420 1 C pz
16 -0.239976 1 C py 9 -0.156374 1 C pz
5 -0.132927 1 C pz 12 0.102447 1 C py
8 0.032069 1 C py 4 0.027269 1 C py
Vector 9 Occ=0.000000D+00 E= 1.035892D-01
MO Center= -1.6D-01, -2.4D-16, -1.3D-15, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.171176 1 C py 12 -0.582931 1 C py
17 0.239502 1 C pz 8 -0.168166 1 C py
4 -0.150908 1 C py 13 -0.118883 1 C pz
9 -0.034317 1 C pz 5 -0.030783 1 C pz
Vector 10 Occ=0.000000D+00 E= 1.369906D-01
MO Center= 5.2D-01, -2.0D-15, 1.1D-13, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.711377 1 C s 31 -5.047878 2 H s
15 2.620368 1 C px 30 -1.748262 2 H s
10 -0.579114 1 C s 11 0.267721 1 C px
29 0.080018 2 H s 6 -0.070356 1 C s
28 -0.055420 2 H s 2 0.034861 1 C s
Vector 11 Occ=0.000000D+00 E= 1.753272D-01
MO Center= 1.3D+00, 3.7D-15, 1.7D-14, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 2.846947 2 H s 31 -2.534853 2 H s
10 -1.890199 1 C s 14 1.489800 1 C s
11 -1.256535 1 C px 29 0.517256 2 H s
15 0.403825 1 C px 7 -0.292612 1 C px
35 -0.172625 2 H px 3 -0.148170 1 C px
Vector 12 Occ=0.000000D+00 E= 4.676340D-01
MO Center= 2.9D-01, -1.1D-15, 2.1D-14, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 2.794251 2 H s 14 -2.364516 1 C s
29 -1.572539 2 H s 15 -1.512157 1 C px
31 1.112898 2 H s 11 0.760591 1 C px
35 -0.146054 2 H px 28 -0.144832 2 H s
27 -0.113298 1 C d 2 25 0.109210 1 C d 0
Vector 13 Occ=0.000000D+00 E= 5.482640D-01
MO Center= -3.4D-02, 4.0D-14, -2.4D-13, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.739212 1 C px 30 -2.632531 2 H s
10 2.321669 1 C s 31 1.363109 2 H s
29 -0.915146 2 H s 35 0.779339 2 H px
15 -0.693717 1 C px 14 -0.638668 1 C s
7 -0.495789 1 C px 27 0.459052 1 C d 2
Vector 14 Occ=0.000000D+00 E= 5.666093D-01
MO Center= -1.5D-01, -2.8D-14, 1.4D-13, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.575727 1 C pz 9 -0.912879 1 C pz
17 -0.696637 1 C pz 12 -0.318327 1 C py
5 -0.252790 1 C pz 8 0.184461 1 C py
16 0.140726 1 C py 26 -0.052815 1 C d 1
4 0.051071 1 C py 37 -0.040084 2 H pz
Vector 15 Occ=0.000000D+00 E= 5.800657D-01
MO Center= 2.5D-01, 3.3D-15, -2.0D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.587059 2 H pz 26 0.563696 1 C d 1
13 0.332917 1 C pz 36 0.118927 2 H py
23 0.114030 1 C d -2 12 -0.067720 1 C py
17 -0.062799 1 C pz 9 0.036007 1 C pz
34 0.029157 2 H pz
Vector 16 Occ=0.000000D+00 E= 5.975556D-01
MO Center= -2.8D-01, 6.2D-15, -1.2D-14, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.584568 1 C py 8 -0.874481 1 C py
16 -0.659023 1 C py 13 0.320259 1 C pz
36 -0.239568 2 H py 4 -0.237592 1 C py
9 -0.176632 1 C pz 17 -0.133175 1 C pz
23 -0.118441 1 C d -2 37 -0.048524 2 H pz
Vector 17 Occ=0.000000D+00 E= 6.007410D-01
MO Center= 4.1D-01, -6.1D-15, 4.4D-15, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.570237 2 H py 23 0.529976 1 C d -2
8 -0.335675 1 C py 12 0.163714 1 C py
16 -0.151557 1 C py 37 0.115326 2 H pz
26 -0.107295 1 C d 1 4 -0.101467 1 C py
9 -0.067721 1 C pz 13 0.032871 1 C pz
Vector 18 Occ=0.000000D+00 E= 7.037189D-01
MO Center= -1.4D-01, -6.5D-15, 3.3D-14, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.781474 1 C d 0 10 0.730564 1 C s
14 -0.523549 1 C s 27 0.445710 1 C d 2
31 0.424366 2 H s 24 -0.394323 1 C d -1
30 -0.352028 2 H s 6 -0.327968 1 C s
35 0.138825 2 H px 11 0.107698 1 C px
Vector 19 Occ=0.000000D+00 E= 7.043017D-01
MO Center= -1.6D-01, -1.8D-15, 2.1D-14, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.916195 1 C d -1 25 0.347529 1 C d 0
27 0.200299 1 C d 2
Vector 20 Occ=0.000000D+00 E= 7.405535D-01
MO Center= 1.7D-01, -1.0D-14, 7.3D-14, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.503641 1 C s 14 -3.520830 1 C s
31 2.647872 2 H s 6 -1.761914 1 C s
30 -1.318007 2 H s 29 -1.150432 2 H s
11 1.041085 1 C px 15 -0.879694 1 C px
35 0.717907 2 H px 7 0.468360 1 C px
Vector 21 Occ=0.000000D+00 E= 1.014696D+00
MO Center= 5.9D-03, -1.1D-15, 1.0D-14, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 2.591628 2 H s 10 -2.039854 1 C s
11 -1.594245 1 C px 27 -1.393466 1 C d 2
14 1.037178 1 C s 25 0.762310 1 C d 0
31 -0.672621 2 H s 6 0.592349 1 C s
15 0.523231 1 C px 30 -0.278220 2 H s
Vector 22 Occ=0.000000D+00 E= 1.047433D+00
MO Center= 3.9D-01, 2.7D-16, -3.7D-15, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.470655 2 H pz 26 1.216737 1 C d 1
13 -0.656454 1 C pz 36 -0.299235 2 H py
23 0.247660 1 C d -2 12 0.133534 1 C py
9 -0.119891 1 C pz 17 0.089436 1 C pz
34 -0.064588 2 H pz 5 -0.026145 1 C pz
Vector 23 Occ=0.000000D+00 E= 1.063992D+00
MO Center= 3.6D-01, 3.6D-16, -7.6D-16, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.458848 2 H py 23 -1.230195 1 C d -2
12 -0.647606 1 C py 37 0.296917 2 H pz
26 0.250295 1 C d 1 13 -0.131839 1 C pz
8 -0.124308 1 C py 16 0.087640 1 C py
33 -0.064732 2 H py 4 -0.028986 1 C py
Vector 24 Occ=0.000000D+00 E= 1.431033D+00
MO Center= 7.5D-01, 1.6D-17, 4.5D-17, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.456143 1 C s 29 -3.937946 2 H s
35 2.908232 2 H px 11 2.609221 1 C px
30 -2.613534 2 H s 7 1.619049 1 C px
27 1.418248 1 C d 2 6 1.076927 1 C s
31 1.043851 2 H s 25 -0.817462 1 C d 0
Vector 25 Occ=0.000000D+00 E= 2.543643D+00
MO Center= 6.8D-01, -1.1D-15, 2.8D-15, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 4.049097 2 H s 10 -2.008967 1 C s
14 1.609067 1 C s 28 -1.590292 2 H s
11 -1.362972 1 C px 35 -1.319054 2 H px
31 -0.990368 2 H s 15 0.822899 1 C px
30 -0.713070 2 H s 7 -0.669447 1 C px
Vector 26 Occ=0.000000D+00 E= 2.691575D+00
MO Center= -1.3D-01, 1.4D-15, -6.8D-15, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.542120 1 C pz 5 -1.289215 1 C pz
13 -0.778057 1 C pz 8 -0.310069 1 C py
17 0.266825 1 C pz 4 0.259227 1 C py
12 0.156433 1 C py 37 -0.148679 2 H pz
34 0.092031 2 H pz 16 -0.053649 1 C py
Vector 27 Occ=0.000000D+00 E= 2.740207D+00
MO Center= -1.2D-01, -7.4D-16, 5.8D-16, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.537196 1 C py 4 -1.288968 1 C py
12 -0.767175 1 C py 9 0.309095 1 C pz
16 0.263132 1 C py 5 -0.259174 1 C pz
13 -0.154269 1 C pz 36 -0.153808 2 H py
33 0.098825 2 H py 18 0.054236 1 C d -2
Vector 28 Occ=0.000000D+00 E= 3.124998D+00
MO Center= 2.1D-02, -1.1D-15, 4.9D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 3.314652 2 H s 10 -1.986058 1 C s
7 -1.739531 1 C px 27 -1.072416 1 C d 2
11 -0.903003 1 C px 35 -0.793315 2 H px
14 0.739423 1 C s 25 0.707560 1 C d 0
3 0.682518 1 C px 28 -0.582495 2 H s
Vector 29 Occ=0.000000D+00 E= 3.173311D+00
MO Center= -4.9D-02, -2.7D-16, 4.6D-16, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 1.022327 1 C d 1 26 -0.541021 1 C d 1
34 -0.418886 2 H pz 18 0.205498 1 C d -2
9 0.158278 1 C pz 5 -0.111549 1 C pz
23 -0.108745 1 C d -2 37 0.105532 2 H pz
33 0.084214 2 H py 13 -0.077726 1 C pz
Vector 30 Occ=0.000000D+00 E= 3.188260D+00
MO Center= 5.6D-02, -9.8D-17, 2.6D-15, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 2.407867 1 C px 10 2.301545 1 C s
29 -2.190107 2 H s 35 1.673142 2 H px
3 -1.224853 1 C px 30 -0.832320 2 H s
14 -0.683297 1 C s 27 0.533306 1 C d 2
31 0.535014 2 H s 6 0.520720 1 C s
Vector 31 Occ=0.000000D+00 E= 3.215349D+00
MO Center= -3.2D-02, 4.7D-16, -1.9D-15, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 1.012447 1 C d -2 23 -0.527929 1 C d -2
33 0.443018 2 H py 21 -0.203523 1 C d 1
8 -0.167308 1 C py 36 -0.125964 2 H py
4 0.120042 1 C py 26 0.106131 1 C d 1
12 0.088644 1 C py 34 0.089040 2 H pz
Vector 32 Occ=0.000000D+00 E= 3.279627D+00
MO Center= -1.6D-01, -6.2D-16, 5.7D-15, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.037662 1 C d -1 24 -0.474912 1 C d -1
20 0.376134 1 C d 0 22 0.217134 1 C d 2
25 -0.172141 1 C d 0 27 -0.099390 1 C d 2
Vector 33 Occ=0.000000D+00 E= 3.282650D+00
MO Center= -1.5D-01, -6.4D-16, 4.2D-15, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.810488 1 C d 0 22 0.636631 1 C d 2
19 -0.427002 1 C d -1 27 -0.357874 1 C d 2
25 -0.332413 1 C d 0 29 0.292015 2 H s
24 0.195380 1 C d -1 32 -0.122026 2 H px
30 -0.095335 2 H s 28 -0.086028 2 H s
Vector 34 Occ=0.000000D+00 E= 3.900673D+00
MO Center= 8.2D-01, 1.5D-16, -1.7D-15, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 1.155406 2 H pz 37 -0.899569 2 H pz
21 0.442018 1 C d 1 26 -0.391478 1 C d 1
13 0.338359 1 C pz 33 -0.233374 2 H py
36 0.181694 2 H py 9 -0.103082 1 C pz
5 0.101432 1 C pz 18 0.089320 1 C d -2
Vector 35 Occ=0.000000D+00 E= 3.914891D+00
MO Center= 8.0D-01, 1.4D-15, 7.8D-17, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 1.145760 2 H py 36 -0.894808 2 H py
18 -0.463917 1 C d -2 23 0.400029 1 C d -2
12 0.338956 1 C py 34 0.231455 2 H pz
37 -0.180766 2 H pz 8 -0.106596 1 C py
4 0.103854 1 C py 21 0.093678 1 C d 1
Vector 36 Occ=0.000000D+00 E= 4.630392D+00
MO Center= 5.9D-01, 3.5D-17, 2.1D-16, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
32 1.220387 2 H px 30 1.000256 2 H s
10 -0.952106 1 C s 35 -0.782677 2 H px
11 -0.747049 1 C px 22 0.695764 1 C d 2
20 -0.389549 1 C d 0 7 0.386165 1 C px
29 0.286353 2 H s 27 -0.279832 1 C d 2
Vector 37 Occ=0.000000D+00 E= 2.352789D+01
MO Center= -1.4D-01, -1.2D-17, 3.1D-17, r^2= 9.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.188268 1 C s 1 2.028384 1 C s
6 0.539361 1 C s 29 -0.482430 2 H s
7 0.275898 1 C px 35 0.240213 2 H px
14 0.194287 1 C s 11 0.143305 1 C px
31 -0.126177 2 H s 27 0.124971 1 C d 2
alpha - beta orbital overlaps
-----------------------------
alpha 1 2 3 4 5 6 7 8 9 10
beta 1 2 3 5 4 6 7 9 8 10
overlap 1.000 0.997 0.998 0.975 1.000 0.998 0.999 0.977 1.000 0.998
alpha 11 12 13 14 15 16 17 18 19 20
beta 11 12 16 13 14 17 15 19 18 20
overlap 0.999 0.996 0.940 1.000 1.000 0.943 1.000 1.000 0.962 0.967
alpha 21 22 23 24 25 26 27 28 29 30
beta 21 23 22 24 25 27 26 28 31 29
overlap 0.998 0.999 1.000 1.000 1.000 1.000 1.000 0.969 0.999 1.000
alpha 31 32 33 34 35 36 37
beta 30 32 33 35 34 36 37
overlap 0.980 1.000 0.948 0.999 0.999 1.000 1.000
--------------------------
Expectation value of S2:
--------------------------
= 0.7536 (Exact = 0.7500)
center of mass
--------------
x = -0.13887398 y = 0.00000000 z = 0.00000000
moments of inertia (a.u.)
------------------
0.000000000000 0.000000000000 0.000000000000
0.000000000000 4.194979534664 0.000000000000
0.000000000000 0.000000000000 4.194979534664
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -4.000000 -3.000000 7.000000
1 1 0 0 0.759235 0.486952 0.272282 -0.000000
1 0 1 0 0.000000 0.000000 -0.000000 0.000000
1 0 0 1 0.000000 -0.000000 0.000000 0.000000
2 2 0 0 -5.761408 -5.142439 -4.486389 3.867420
2 1 1 0 -0.000000 -0.000000 0.000000 0.000000
2 1 0 1 -0.000000 0.000000 -0.000000 0.000000
2 0 2 0 -5.821296 -4.117294 -1.704002 0.000000
2 0 1 1 -0.306463 -0.322497 0.016033 0.000000
2 0 0 2 -4.353283 -2.572907 -1.780376 0.000000
Task times cpu: 3.5s wall: 3.7s
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-pbe0-181720.movecs
Output is written to : homo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 4 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.36837728788953444
Task times cpu: 2.0s wall: 2.1s
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-pbe0-181720.movecs
Output is written to : lumo-alpha.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 5 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.33858622485635814
Task times cpu: 2.0s wall: 2.1s
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-pbe0-181720.movecs
Output is written to : homo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 3 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.37106992922433613
Task times cpu: 2.0s wall: 2.1s
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-pbe0-181720.movecs
Output is written to : lumo-beta.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : BETA
The orbital 4 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.33282894697648152
Task times cpu: 2.0s wall: 2.1s
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 53
current total bytes 0 0
maximum total bytes 80120 29271608
maximum total K-bytes 81 29272
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: 11.6s wall: 12.2s
# MYMACHINENAME: Eric Bylaska - arrow14.emsl.pnl.gov :MYMACHINENAME